Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF157 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950863/Gau-15135.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950863/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF157/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF157 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7304 1.3442 1.3343 1.3367 1.4043 1.4208 1.393 1.3818 1.3698 1.2653 1.3925 1.2958 1.377 1.5058 1.0981 1.0931 1.519 1.0919 1.0968 1.3992 1.3916 1.5206 1.0937 1.093 1.388 1.4975 1.3832 1.0816 1.3834 1.0807 1.3529 1.0751 1.0903 1.0902 1.0918 1.0767 1.3846 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 38 113.0593 126.1598 127.3369 106.4896 121.0934 105.581 117.483 116.2205 126.2965 107.4652 111.7364 112.3043 109.7975 108.8545 106.6546 113.3472 105.792 110.1012 109.7029 110.3703 107.2579 121.129 119.9371 118.8514 113.2673 110.7818 106.8099 110.1181 109.8607 105.6724 120.4238 119.4685 120.0973 120.9439 119.3726 119.6821 119.5012 120.8616 119.6365 105.371 122.6473 131.9817 111.8613 111.091 111.2529 107.2796 107.5892 107.551 111.8006 123.2537 124.9453 106.6304 106.6922 111.6059 106.9105 112.3408 112.2815 119.3665 119.8629 120.7704 119.3287 119.759 120.9122 110.7575 121.6678 127.5745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 173.9204 -65.57 54.2343 -79.3721 160.3833 44.8007 2.1756 -177.863 -176.2976 3.6639 -178.7762 1.226 -0.0422 179.96 178.6375 -1.1311 -0.0769 -179.8455 -178.2346 1.8082 -98.6148 84.7279 0.1598 179.9237 -0.1882 179.981 64.698 -57.0296 -173.4403 -115.3444 122.928 6.5173 -57.9746 66.3335 -179.0538 60.0225 -175.6694 -61.0567 177.9992 -57.6927 56.92 -176.9153 4.2549 -0.2225 -179.0523 177.0757 -2.5 0.3425 -179.2332 63.3802 -176.7671 -56.9786 -61.2882 58.5645 178.3531 -177.2773 -57.4246 62.364 0.0924 -179.6061 178.9148 -0.7837 58.9202 178.6273 -60.8252 -119.9134 -0.2064 120.3412 -0.3289 179.5546 179.2455 -0.871 179.9527 -0.0771 -0.3451 179.6251 0.1413 179.9595 -179.8613 -0.043 -179.8363 0.1937 0.2814 -179.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2165.7953840734 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= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.98D-07 NBFU= 602 Berny optimization. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00405 0.00419 0.00690 0.00849 0.01029 0.01436 0.01575 0.01656 0.01900 0.02126 0.02208 0.02246 0.02270 0.02277 0.02296 0.02297 0.02302 0.02307 0.02403 0.02482 0.02531 0.03072 0.03347 0.03891 0.04595 0.04886 0.05226 0.05539 0.05577 0.05673 0.07357 0.08154 0.08542 0.10575 0.11003 0.11792 0.11872 0.12404 0.14213 0.14244 0.15333 0.15936 0.15984 0.15995 0.16002 0.16011 0.16016 0.16042 0.16126 0.19920 0.21262 0.22003 0.22447 0.23183 0.23623 0.23857 0.24298 0.24455 0.24780 0.24914 0.25002 0.25015 0.25136 0.25315 0.26841 0.28198 0.29980 0.30253 0.30677 0.31320 0.33003 0.33340 0.33975 0.34048 0.34430 0.34488 0.34530 0.34598 0.34693 0.34883 0.35019 0.35812 0.35850 0.35948 0.36257 0.36468 0.36598 0.40004 0.43333 0.43807 0.44069 0.44614 0.46303 0.46558 0.47529 0.47888 0.48222 0.48505 0.49534 0.51211 0.52379 0.53796 0.56200 0.57018 0.58952 0.66874 0.85622 -4.55288186e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33209 2.57417 2.55323 2.56670 2.68807 2.72630 2.65931 2.63435 2.60977 2.40611 2.65707 2.47250 2.63115 2.85697 2.07384 2.06197 2.88339 2.06398 2.07421 2.65731 2.64317 2.89026 2.06923 2.07040 2.63496 2.83927 2.62532 2.04605 2.62214 2.04275 2.56813 2.03178 2.06577 2.06631 2.06916 2.03464 2.62768 2.04554 2.03773 1.98021 2.20968 2.21557 1.85788 2.10742 1.84157 2.05675 2.02614 2.20029 1.87882 1.94047 1.94751 1.91526 1.89791 1.88355 1.98749 1.81970 1.89919 1.92674 1.93142 1.89439 2.11889 2.09130 2.07118 1.97627 1.91995 1.86155 1.92155 1.92550 1.85427 2.10656 2.09052 2.08567 2.11168 2.07588 2.09557 2.07934 2.10068 2.10313 1.84306 2.12811 2.31200 1.94120 1.93611 1.93768 1.88008 1.88195 1.88439 1.95011 2.14005 2.19299 1.85600 1.85067 1.95819 1.85634 1.96860 1.96528 2.08045 2.09754 2.10517 2.07979 2.08633 2.11706 1.93216 2.12132 2.22971 -2.96481 -0.86658 1.23725 -1.11800 3.06420 1.04534 0.02601 -3.12001 -3.12890 0.00826 3.13346 -0.01205 0.00297 3.14064 -3.13313 0.00026 -0.00268 3.13070 -3.08519 0.06132 -1.75880 1.44827 0.00122 -3.13187 0.00076 -3.13955 1.20756 -0.90653 -2.96312 -1.93888 2.23022 0.17363 -0.93492 1.22330 -3.05605 1.10484 -3.02013 -1.01629 -3.08076 -0.92254 1.08130 -3.09290 0.08053 -0.01605 -3.12580 3.09177 -0.06162 0.01387 -3.13952 1.10413 -3.08683 -0.99151 -1.05320 1.03902 3.13434 -3.09425 -1.00203 1.09329 0.00996 -3.12428 3.11981 -0.01443 1.01026 3.10589 -1.07608 -2.09988 -0.00425 2.09696 -0.00564 3.12787 -3.13530 -0.00179 -3.13884 -0.00144 -0.00461 3.13279 -0.00236 3.13786 -3.13944 0.00077 3.13665 -0.00073 0.00318 -3.13421 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00017 -0.00019 -0.00018 0.00011 0.00010 0.00010 0.00033 0.00026 0.00039 0.00031 0.00003 0.00007 -0.00002 0.00002 -0.00012 -0.00002 -0.00007 0.00003 0.00001 0.00009 -0.00009 -0.00004 0.00013 0.00003 -0.00015 -0.00008 -0.00006 -0.00006 -0.00005 -0.00014 -0.00014 -0.00012 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00006 0.00007 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00010 0.00003 0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 3.33210 2.57418 2.55323 2.56672 2.68807 2.72630 2.65931 2.63435 2.60977 2.40611 2.65708 2.47250 2.63115 2.85697 2.07384 2.06197 2.88340 2.06398 2.07420 2.65731 2.64317 2.89026 2.06923 2.07040 2.63497 2.83925 2.62531 2.04605 2.62213 2.04275 2.56813 2.03178 2.06576 2.06631 2.06916 2.03464 2.62768 2.04554 2.03773 1.98021 2.20968 2.21557 1.85788 2.10741 1.84157 2.05675 2.02613 2.20029 1.87883 1.94047 1.94751 1.91523 1.89791 1.88355 1.98751 1.81971 1.89917 1.92673 1.93142 1.89440 2.11892 2.09128 2.07118 1.97627 1.91996 1.86153 1.92155 1.92551 1.85427 2.10656 2.09052 2.08567 2.11168 2.07588 2.09557 2.07934 2.10068 2.10314 1.84306 2.12811 2.31201 1.94120 1.93611 1.93769 1.88008 1.88196 1.88439 1.95011 2.14005 2.19299 1.85600 1.85066 1.95819 1.85635 1.96861 1.96527 2.08044 2.09755 2.10517 2.07979 2.08632 2.11707 1.93216 2.12131 2.22972 -2.96497 -0.86676 1.23707 -1.11789 3.06431 1.04544 0.02634 -3.11976 -3.12852 0.00858 3.13349 -0.01198 0.00295 3.14066 -3.13325 0.00024 -0.00276 3.13073 -3.08519 0.06141 -1.75889 1.44823 0.00135 -3.13184 0.00061 -3.13963 1.20750 -0.90658 -2.96317 -1.93902 2.23009 0.17350 -0.93491 1.22332 -3.05603 1.10486 -3.02009 -1.01626 -3.08073 -0.92250 1.08133 -3.09286 0.08054 -0.01606 -3.12584 3.09174 -0.06164 0.01389 -3.13949 1.10416 -3.08681 -0.99149 -1.05319 1.03903 3.13435 -3.09425 -1.00203 1.09329 0.00995 -3.12429 3.11983 -0.01442 1.01032 3.10595 -1.07601 -2.09985 -0.00422 2.09700 -0.00565 3.12787 -3.13532 -0.00180 -3.13883 -0.00142 -0.00459 3.13281 -0.00225 3.13788 -3.13938 0.00075 3.13665 -0.00074 0.00317 -3.13422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000892 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.236130e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7633 1.3622 1.3511 1.3582 1.4225 1.4427 1.4072 1.394 1.381 1.2733 1.4061 1.3084 1.3923 1.5118 1.0974 1.0911 1.5258 1.0922 1.0976 1.4062 1.3987 1.5295 1.095 1.0956 1.3944 1.5025 1.3893 1.0827 1.3876 1.081 1.359 1.0752 1.0932 1.0934 1.095 1.0767 1.3905 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4576 126.6053 126.9428 106.4485 120.7462 105.5142 117.8433 116.089 126.0672 107.6484 111.1805 111.584 109.7362 108.7422 107.9196 113.8747 104.2612 108.8158 110.3938 110.6622 108.5407 121.4037 119.8228 118.6698 113.2318 110.0049 106.6591 110.0969 110.3233 106.2418 120.6971 119.7779 119.5001 120.9901 118.9392 120.0673 119.1377 120.3603 120.5007 105.5996 121.932 132.468 111.2227 110.931 111.021 107.7207 107.8278 107.9675 111.7331 122.6159 125.6492 106.3411 106.0354 112.196 106.3606 112.7926 112.6022 119.2009 120.1804 120.6171 119.1632 119.5377 121.2987 110.7044 121.5424 127.7532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -169.871 -49.6512 70.8891 -64.0566 175.5657 59.8937 1.4901 -178.7636 -179.273 0.4734 179.5341 -0.6903 0.17 179.9456 -179.5151 0.0149 -0.1538 179.3762 -176.7685 3.5134 -100.772 82.9795 0.0701 -179.4427 0.0435 -179.8832 69.1881 -51.9401 -169.7744 -111.0894 127.7824 9.9481 -53.5669 70.0898 -175.0987 63.3026 -173.0407 -58.2292 -176.5143 -52.8575 61.9539 -177.2099 4.6142 -0.9193 -179.0953 177.1455 -3.5303 0.7948 -179.881 63.2621 -176.8621 -56.8092 -60.3441 59.5316 179.5846 -177.2876 -57.4119 62.6411 0.5707 -179.0079 178.7517 -0.8269 57.8839 177.9541 -61.6551 -120.314 -0.2438 120.147 -0.323 179.2138 -179.6396 -0.1028 -179.8424 -0.0825 -0.2643 179.4955 -0.135 179.786 -179.8767 0.0443 179.7169 -0.042 0.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420793606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036040 0.000000 5.155856 2.148011 0.000000 6.051428 2.150835 2.145887 0.000000 7.202861 4.639212 6.427880 5.835484 0.000000 8.028762 3.862327 5.726179 4.309257 2.896670 0.000000 5.899428 2.920115 4.181322 2.892651 3.341622 2.273373 0.000000 10.222131 5.591404 7.564553 6.088478 4.209077 2.207609 4.463189 0.000000 6.674503 3.032696 4.783441 3.678687 2.347084 1.392993 1.265307 3.550459 0.000000 6.543893 3.237426 5.073519 4.571372 1.404283 2.462006 2.474725 4.182917 1.505821 0.000000 7.418458 5.408442 7.110341 6.877978 1.420837 4.254946 4.578344 5.335078 3.650774 2.356652 0.000000 4.508209 2.942856 3.642096 2.965635 3.774404 3.577314 1.392450 5.784508 2.315104 2.876137 4.728101 0.000000 6.420488 5.769195 7.111376 7.152824 2.457017 5.250295 4.937414 6.648626 4.335446 3.093462 1.519038 4.661028 0.000000 3.984309 2.351970 2.354081 2.355248 4.764345 4.491383 2.431245 6.637215 3.265857 3.626223 5.544708 1.399164 5.387251 0.000000 3.983502 4.242267 4.756177 4.271987 3.896685 4.381058 2.410323 6.537857 3.146101 3.433800 4.670165 1.391634 4.257671 2.402797 0.000000 2.693194 3.424750 2.700900 3.429961 5.648834 5.806250 3.696685 7.972097 4.512760 4.627857 6.198724 2.418911 5.713386 1.388014 2.773653 0.000000 8.680654 4.566931 6.188141 4.398376 4.176199 1.381768 2.792543 2.246491 2.474090 3.786687 5.567603 4.182494 6.510104 5.071005 4.998467 6.416040 0.000000 6.294220 6.528540 7.717535 7.538772 2.986250 5.563767 5.058852 7.028761 4.676381 3.816958 2.538597 4.731946 1.520575 5.679046 3.940551 5.930302 6.643257 0.000000 9.115589 4.652786 6.692235 5.435686 3.000566 1.369766 3.573386 1.295754 2.476123 2.901942 4.146292 4.785659 5.428277 5.639113 5.520055 6.925521 2.204539 5.907607 0.000000 5.189364 1.344236 1.334293 1.336741 5.294709 4.443351 2.859366 6.368475 3.491374 3.961950 6.132558 2.502295 6.256168 1.497459 3.774177 2.500714 4.917103 6.777419 5.485862 0.000000 2.700001 4.920083 4.941520 4.948897 4.934009 5.717768 3.681028 7.885450 4.423741 4.475230 5.425565 2.414396 4.658773 2.778293 1.383163 2.408104 6.355633 4.288926 6.824852 4.275607 0.000000 1.730427 4.580201 4.084145 4.598350 5.711522 6.310528 4.169152 8.509956 4.969823 4.975205 6.137989 2.777784 5.377883 2.394059 2.389273 1.383397 6.952501 5.308732 7.428467 3.768406 1.384608 0.000000 9.982968 5.538693 7.287701 5.531740 4.780509 2.174992 4.085819 1.376952 3.530648 4.590522 6.080043 5.476299 7.223549 6.338894 6.263633 7.698513 1.352881 7.421275 2.129189 6.064867 7.632997 8.252883 0.000000 7.204679 3.067781 5.087974 4.736722 2.078447 2.727614 3.186341 4.058242 2.143216 1.098086 2.692836 3.662176 3.641426 4.124454 4.409405 5.147421 4.066055 4.636587 2.801555 4.102174 5.375671 5.685652 4.665844 0.000000 5.546273 3.015640 4.535033 4.415375 2.081361 3.365049 2.610745 5.236960 2.127500 1.093108 2.613454 2.439941 2.796705 2.982708 2.887195 3.763684 4.589435 3.559956 3.969405 3.554384 3.685933 4.053589 5.535676 1.757472 0.000000 8.342010 6.389222 8.152680 7.788643 2.013797 4.704675 5.337453 5.423222 4.354126 3.236480 1.091878 5.614220 2.148965 6.537745 5.463929 7.216487 5.936704 2.786090 4.380088 7.129185 6.254559 7.082195 6.269485 3.528295 3.649277 0.000000 7.758550 5.202371 6.970358 6.923499 2.071917 4.514112 4.967323 5.440609 3.960207 2.520705 1.096778 5.130479 2.161077 5.730740 5.292876 6.394711 5.883469 3.483777 4.243099 6.104053 6.001320 6.510127 6.313453 2.396360 2.763615 1.762294 0.000000 5.519878 5.056643 6.209722 6.479229 2.788933 5.259338 4.581150 6.886624 4.146077 2.905060 2.163923 4.075566 1.093689 4.582629 3.758842 4.784278 6.517134 2.156926 5.612935 5.468044 3.998796 4.509562 7.362167 3.429608 2.249809 3.061872 2.493556 0.000000 7.004569 6.576004 7.883172 8.097122 3.358202 6.206060 5.996162 7.443217 5.347654 4.013443 2.112478 5.685391 1.093041 6.301864 5.270353 6.517811 7.498876 2.153184 6.239689 7.127632 5.522384 6.149815 8.131620 4.372998 3.711599 2.442299 2.427408 1.742631 0.000000 4.836346 4.964126 5.724844 4.993390 3.591536 4.210730 2.630739 6.232364 3.164620 3.502134 4.426609 2.140786 4.089698 3.383197 1.081573 3.855187 4.780050 3.479381 5.279366 4.640758 2.136477 3.369701 5.966991 4.575541 3.207499 5.045846 5.222227 3.868243 5.130453 0.000000 2.823393 3.681124 2.359414 3.677275 6.529504 6.607944 4.579576 8.718640 5.357041 5.421476 7.005229 3.403216 6.513464 2.152525 3.854236 1.080684 7.197032 6.850397 7.687050 2.718351 3.381902 2.135468 8.451875 5.786991 4.542346 8.056794 7.077999 5.516228 7.233012 4.935764 0.000000 8.282026 4.601752 5.906229 3.946224 4.762782 2.160525 2.602703 3.302750 2.792381 4.266420 6.177482 3.899925 6.931096 4.751012 4.705512 6.053598 1.075087 6.929254 3.232256 4.654280 6.015387 6.579863 2.220780 4.682290 4.881347 6.622742 6.564093 6.840335 7.973002 4.542936 6.827870 0.000000 5.904008 6.039978 7.185509 6.795974 2.740369 4.899157 4.213848 6.515879 3.989316 3.444035 2.844249 3.921733 2.176155 5.011605 3.055930 5.359969 5.858106 1.090325 5.437219 6.161347 3.592575 4.749684 6.732310 4.423368 3.230267 3.203579 3.845250 2.526424 3.072367 2.447978 6.357000 6.036396 0.000000 5.859704 7.071099 8.013292 8.024220 4.001597 6.499914 5.716317 8.070301 5.502386 4.662211 3.482978 5.154048 2.166489 5.970755 4.183705 5.971149 7.548091 1.090177 6.933372 7.188191 4.179121 5.150634 8.403288 5.478289 4.203888 3.766913 4.308845 2.497889 2.486585 3.828871 6.840909 7.740190 1.755971 0.000000 7.334143 7.360837 8.680935 8.358884 3.305174 5.896077 5.724252 7.086201 5.224306 4.413249 2.787016 5.586093 2.169760 6.631308 4.809867 6.966816 6.927702 1.091835 6.067689 7.679232 5.256489 6.347762 7.555369 5.179645 4.376083 2.589856 3.785000 3.071639 2.520987 4.180169 7.908242 7.293213 1.760795 1.760247 0.000000 9.150293 4.777128 6.891683 5.935686 2.575842 2.157084 4.050818 2.106312 2.812735 2.642876 3.442624 5.072552 4.846357 5.865716 5.730459 7.063424 3.238180 5.524822 1.076710 5.757316 6.947269 7.527152 3.176229 2.322236 3.716946 3.635951 3.376469 5.097458 5.534697 5.516493 7.799469 4.222722 5.245344 6.564265 5.653513 0.000000 2.854819 5.969245 5.995860 6.003343 5.393979 6.456517 4.546589 8.563426 5.212191 5.179614 5.747209 3.390666 4.792689 3.859536 2.138134 3.389914 7.087495 4.137616 7.512242 5.356807 1.081258 2.148979 8.331281 6.135334 4.421040 6.465208 6.430459 4.262289 5.569215 2.457174 4.275553 6.754379 3.504365 3.809622 5.037385 7.599600 0.000000 10.854810 6.414174 8.053281 6.180765 5.825881 3.229379 4.975041 2.148554 4.551954 5.663595 7.119907 6.363658 8.266479 7.200300 7.140724 8.560954 2.184182 8.398724 3.152419 6.866728 8.507336 9.128904 1.077903 5.729575 6.593425 7.251013 7.363465 8.423541 9.174311 6.816584 9.293597 2.729854 7.679331 9.376241 8.485450 4.159019 9.190972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046671 0.1708928 0.1263380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.092338 0.000000 5.188408 2.171801 0.000000 6.104699 2.173139 2.168906 0.000000 7.124790 4.718693 6.475715 5.910563 0.000000 8.097850 3.946490 5.833092 4.421773 2.963281 0.000000 5.956069 2.948041 4.228143 2.941425 3.339371 2.296794 0.000000 10.303521 5.739651 7.744646 6.271065 4.290311 2.226495 4.508155 0.000000 6.726706 3.095332 4.858788 3.760771 2.369193 1.407246 1.273260 3.581491 0.000000 6.577498 3.304722 5.141287 4.648630 1.422466 2.477349 2.484645 4.207259 1.511846 0.000000 7.634334 5.520947 7.259962 7.019662 1.442698 4.223994 4.672171 5.189983 3.689000 2.395542 0.000000 4.551113 2.969392 3.674423 3.003779 3.726505 3.609748 1.406063 5.835917 2.329961 2.883159 4.867859 0.000000 6.749480 5.591366 7.011743 7.196528 2.488256 5.283235 5.143112 6.549909 4.412376 2.992491 1.525825 4.917490 0.000000 4.020523 2.378941 2.378185 2.381358 4.744140 4.550160 2.452523 6.733617 3.303245 3.656810 5.700067 1.406189 5.508417 0.000000 4.021712 4.277460 4.789755 4.313107 3.794805 4.396423 2.426831 6.550995 3.149953 3.427713 4.833951 1.398704 4.727000 2.412669 0.000000 2.723781 3.452346 2.712704 3.453075 5.603154 5.865097 3.725378 8.063967 4.550529 4.655100 6.377441 2.433830 5.871365 1.394363 2.789265 0.000000 8.778062 4.645080 6.303088 4.514280 4.252434 1.394039 2.833351 2.263502 2.502652 3.816257 5.557251 4.236672 6.632397 5.144748 5.042030 6.494556 0.000000 5.798728 6.013277 7.112476 7.290699 2.978922 5.745319 5.125293 7.269093 4.704987 3.561994 2.551162 4.618412 1.529457 5.291322 4.014204 5.417819 6.974938 0.000000 9.177169 4.786258 6.845455 5.594579 3.070526 1.381028 3.604296 1.308392 2.494729 2.913242 4.006051 4.820306 5.297780 5.716458 5.518581 6.996768 2.222800 6.034128 0.000000 5.221590 1.362193 1.351109 1.358238 5.332676 4.532982 2.888658 6.521524 3.551723 4.016250 6.266006 2.516618 6.215902 1.502476 3.791941 2.502986 5.013378 6.318902 5.616393 0.000000 2.731316 4.958269 4.970033 4.987362 4.820917 5.742183 3.704445 7.907420 4.436583 4.474676 5.613076 2.426404 5.143390 2.789033 1.389257 2.421479 6.408519 4.176098 6.831772 4.291313 0.000000 1.763264 4.610454 4.100065 4.625662 5.621293 6.349327 4.192862 8.563343 4.991952 4.984092 6.326631 2.787874 5.694220 2.398698 2.397595 1.387577 7.016719 4.898777 7.463487 3.774018 1.390506 0.000000 10.080072 5.654471 7.442845 5.687417 4.866511 2.192971 4.131616 1.392342 3.563657 4.622120 6.007320 5.533626 7.263200 6.429244 6.296596 7.790054 1.358996 7.771605 2.150593 6.195811 7.675891 8.318016 0.000000 7.314690 3.226295 5.258682 4.887638 2.087054 2.703917 3.218174 4.029597 2.147224 1.097427 2.602457 3.720481 3.259505 4.236196 4.441755 5.261359 4.058142 4.198939 2.759399 4.248536 5.426987 5.767785 4.651241 0.000000 5.595063 3.005876 4.536549 4.435084 2.087093 3.375246 2.618170 5.256061 2.129877 1.091148 2.766392 2.450583 2.770124 2.986945 2.923709 3.776502 4.615875 3.114949 3.975267 3.546626 3.725506 4.077011 5.562724 1.769695 0.000000 8.262359 6.520191 8.247653 7.885306 2.012620 4.734919 5.332102 5.446911 4.369179 3.281302 1.092212 5.577740 2.163917 6.544671 5.355605 7.197369 5.966862 2.833583 4.404072 7.204023 6.131081 7.001133 6.299027 3.571524 3.717058 0.000000 8.375421 5.515981 7.405822 7.188441 2.075480 4.270321 5.076382 4.907433 3.952320 2.646822 1.097623 5.425142 2.171367 6.135584 5.623375 6.906503 5.621457 3.499134 3.774427 6.457829 6.453123 7.037452 5.899566 2.380201 3.165298 1.777670 0.000000 6.363573 4.827578 6.185012 6.592152 2.836637 5.233629 4.927391 6.627796 4.257555 2.792051 2.161084 4.615329 1.094991 4.953417 4.657095 5.291179 6.597846 2.165446 5.336074 5.513685 5.014914 5.311199 7.296692 2.877222 2.335942 3.066110 2.463949 0.000000 7.533874 6.510483 7.925157 8.218280 3.387678 6.195924 6.219264 7.241615 5.429432 3.979034 2.118249 6.006506 1.095609 6.543435 5.786710 6.835946 7.558638 2.168776 6.037822 7.203019 6.113987 6.626559 8.079287 4.071047 3.812725 2.439038 2.470480 1.752270 0.000000 4.878185 4.991382 5.758020 5.035961 3.455720 4.196779 2.636812 6.200015 3.143625 3.469217 4.558117 2.143421 4.666044 3.391731 1.082724 3.871967 4.801813 3.890290 5.233397 4.657345 2.146990 3.382111 5.966945 4.556598 3.236753 4.882218 5.430558 4.834461 5.698332 0.000000 2.860897 3.693383 2.350216 3.683306 6.491076 6.666786 4.602273 8.820976 5.392594 5.447832 7.176601 3.414004 6.578864 2.153235 3.870211 1.080977 7.273637 6.212435 7.766571 2.706728 3.400072 2.148597 8.548332 5.909665 4.542406 8.054937 7.619342 5.878219 7.480049 4.952905 0.000000 8.385268 4.631055 5.978571 4.012127 4.824407 2.164448 2.634687 3.321612 2.810282 4.288634 6.209590 3.951376 7.139627 4.805550 4.765056 6.120342 1.075171 7.301093 3.247189 4.709273 6.083549 6.647250 2.230682 4.675735 4.902470 6.645237 6.392001 7.063235 8.132038 4.597153 6.886322 0.000000 5.058202 5.344989 6.347937 6.400019 2.715763 5.142004 4.213824 6.885456 3.987661 3.085984 2.846854 3.607959 2.178231 4.357666 2.922887 4.520155 6.284274 1.093156 5.657831 5.491666 3.155383 3.979660 7.210099 3.924785 2.538448 3.253814 3.825874 2.520997 3.082490 2.845628 5.400891 6.488295 0.000000 5.422426 6.430090 7.273607 7.737775 4.006881 6.685778 5.853463 8.282259 5.554003 4.396804 3.496963 5.138574 2.174797 5.590161 4.483361 5.454713 7.915135 1.093443 7.023035 6.654210 4.311709 4.835612 8.766345 4.964261 3.755619 3.810206 4.327552 2.511685 2.502220 4.529717 6.131269 8.182883 1.765858 0.000000 6.487512 6.909892 8.066318 8.068279 3.265416 6.101638 5.662013 7.456147 5.208652 4.182197 2.795100 5.270419 2.177066 6.111907 4.505681 6.271332 7.267880 1.094954 6.304338 7.194031 4.714423 5.628439 7.979658 4.863261 3.940436 2.638233 3.816953 3.080113 2.537265 4.132538 7.128169 7.621079 1.768284 1.770085 0.000000 9.181246 4.919275 7.043653 6.090686 2.624474 2.160883 4.064368 2.124432 2.815584 2.636506 3.227716 5.084873 4.563063 5.928585 5.697598 7.116198 3.253619 5.493370 1.076685 5.883771 6.921196 7.535231 3.200195 2.266159 3.705128 3.656566 2.813159 4.627704 5.188940 5.432619 7.865105 4.232335 5.294178 6.465461 5.772601 0.000000 2.874933 6.008972 6.023242 6.044153 5.262247 6.475003 4.572978 8.566623 5.222461 5.174141 5.939018 3.405683 5.392961 3.871471 2.147960 3.401780 7.137471 4.182081 7.502399 5.373692 1.082451 2.153684 8.363629 6.170740 4.468632 6.301004 6.880040 5.433659 6.276694 2.475895 4.293323 6.828530 3.257485 4.221202 4.528013 7.551231 0.000000 10.961042 6.527938 8.214644 6.339615 5.912271 3.248203 5.024393 2.161535 4.586524 5.696037 7.043565 6.426421 8.325280 7.295509 7.180615 8.659390 2.191825 8.809682 3.173436 7.001391 8.557573 9.201733 1.078319 5.715416 6.621900 7.276512 6.921588 8.374117 9.128650 6.825742 9.397690 2.745785 8.233131 9.812656 8.976917 4.184328 9.231120 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050354 0.1652292 0.1257309 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 2150.2321747144 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 -0.0421863441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.4673861545 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 -0.0410467468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.8144397840 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 -0.0420674259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2148.8238559981 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 -0.0419088167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2152.5350215960 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 -0.0423182739 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2148.8647544800 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 -0.0420291903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.1218596238 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 -0.0417739723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.6226163971 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 -0.0419366427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2147.6467020918 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 -0.0420614415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2147.1749330849 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 -0.0421247449 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2147.3151049319 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 -0.0420945651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2148.1582239814 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 -0.0421367525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2148.8678959089 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 -0.0421877660 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2149.2636117318 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 -0.0422221735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2149.4622846589 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 -0.0422360133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2149.9371661416 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 -0.0422661584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.2559425618 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 -0.0422827701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.1504016237 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 -0.0422764180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.3043383373 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 -0.0422868979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.72D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69528906137 -1579.89300835004 -0.197719288671 -1580.16910151377 -0.276093163731 -1580.19213584403 -0.023034330259 -1580.20298719958 -0.010851355544 -1580.20344148713 -0.000454287558 -1580.20350385059 -0.000062363461 -1580.20350998027 -0.000006129672 -1580.20351028327 -0.000000303000 -1580.20351034932 -0.000000066051 -1580.20351035365 -0.000000004332 -1580.20351035417 -0.000000000521 -1580.20351035431 -0.000000000137 -1580.20351035426 0.000000000052 -1580.20351035431 -0.000000000059 -1580.20351035 15 1.575510365934e+03 -8.047535879714e+03 2.726058723062e+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. -1.32046743e+00 1.83528086e+00 5.27821677e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013182922 0.006840760 0.001900166 0.012068429 -0.001155551 0.010376383 -0.012315280 -0.006388501 0.008090239 0.003958115 -0.012780158 -0.011240494 0.006922009 0.001354948 -0.006913559 -0.001549053 0.000758825 0.000723273 -0.002465634 -0.004982129 -0.007168330 0.015498985 -0.004286699 0.001559727 0.000378023 0.003487893 0.005442983 -0.008979447 -0.007548565 0.004073261 0.002796786 0.007884183 0.008715506 -0.001289879 0.001745782 0.000305824 -0.002851379 0.001569575 0.002525991 -0.001466708 0.000709080 -0.000863509 0.001828891 0.003354603 -0.003851819 -0.004325011 -0.002298386 0.002889395 -0.003923185 -0.004435447 -0.008824214 -0.000828238 0.001696831 -0.003402247 -0.000006235 0.009137239 0.013968078 -0.004156488 0.013861365 -0.003529738 0.000788958 0.004545210 -0.002601091 0.006573886 -0.003639144 -0.000634534 0.003206050 -0.008389546 -0.009816174 0.001905874 -0.000198387 0.000081303 0.000673949 0.000490850 -0.001357395 0.000946054 0.000158451 -0.001542853 -0.000013310 -0.001805440 -0.000004142 -0.000352384 -0.001751134 -0.000340568 0.000591401 0.001344554 0.001527416 0.001303125 0.000007220 0.000351913 0.000476304 -0.001325049 0.000542547 -0.000393707 0.000546961 0.000539369 -0.000185106 -0.002068887 -0.000783867 -0.001974814 0.001420138 0.000270700 0.002183803 0.000912581 -0.000069080 -0.001476280 0.000590611 -0.000277510 -0.000564714 0.000938931 -0.000214072 0.000199135 -0.000303569 -0.000448878 0.015498985 0.005001854 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20783580401 -1580.20784595796 -0.000010153952 -1580.20784584722 0.000000110737 -1580.20784611589 -0.000000268668 -1580.20784611869 -0.000000002801 -1580.20784612118 -0.000000002491 -1580.20784612136 -0.000000000176 -1580.20784612118 0.000000000181 -1580.20784612139 -0.000000000212 -1580.20784612 9 1.574850135307e+03 -8.016090025518e+03 2.710760043603e+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) PT171006.400S Mon Dec 13 03:39:26 2021 -1.08763097e+00 1.88057069e+00 4.44113828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2078461 5.453E-9 3.948E-6 -16.7555885,5.1115562,11.6440322,8.0631645,4.2153516,4.5831182 C01 [X(C15H15Cl1F3N3O1)] -0.5422398 2.0300336 0.7082824 -0.000003374 0.000002136 0.000002598 0.000001280 -0.000003755 -0.000002871 -0.000000060 -0.000002034 -0.000004455 0.000003829 -0.000003123 -0.000010480 0.000002162 -0.000004671 0.000002798 0.000002066 0.000003694 -0.000002102 0.000005584 0.000001453 -0.000001511 -0.000004717 -0.000004675 0.000006226 -0.000005561 0.000002775 -0.000004911 0.000000065 -0.000000262 -0.000004147 -0.000001046 0.000003738 0.000006225 -0.000002766 -0.000000240 0.000006849 0.000000819 -0.000004500 0.000004748 0.000005495 -0.000002068 -0.000000666 0.000001909 0.000003406 -0.000001418 -0.000004741 0.000003502 -0.000002837 0.000002200 -0.000000584 -0.000004295 -0.000000425 -0.000000036 0.000005846 0.000003158 0.000002684 -0.000005416 -0.000007023 0.000003715 -0.000005456 0.000000869 0.000003308 0.000001619 0.000004742 -0.000004768 0.000001858 0.000000213 0.000009346 -0.000012838 -0.000000524 -0.000006026 -0.000001372 -0.000000886 0.000000011 0.000000620 -0.000001405 0.000000831 0.000005415 -0.000000456 -0.000004825 0.000000793 -0.000001328 -0.000004562 0.000003949 -0.000000300 -0.000005944 0.000007837 0.000001152 0.000005606 0.000001978 0.000000325 -0.000001896 -0.000002949 0.000000729 0.000004920 -0.000005342 -0.000001692 -0.000001103 0.000004101 -0.000000661 -0.000001933 0.000006656 -0.000001634 -0.000000454 0.000007569 0.000000694 -0.000001577 -0.000001112 -0.000000057 0.000002903 0.000003222 0.000001364 0.000005009 -0.000006732 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF157 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF157/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 1.7633 1.3622 1.3511 1.3582 1.4225 1.4427 1.4072 1.394 1.381 1.2733 1.4061 1.3084 1.3923 1.5118 1.0974 1.0911 1.5258 1.0922 1.0976 1.4062 1.3987 1.5295 1.095 1.0956 1.3944 1.5025 1.3893 1.0827 1.3876 1.081 1.359 1.0752 1.0932 1.0934 1.095 1.0767 1.3905 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4576 126.6053 126.9428 106.4485 120.7462 105.5142 117.8433 116.089 126.0672 107.6484 111.1805 111.584 109.7362 108.7422 107.9196 113.8747 104.2612 108.8158 110.3938 110.6622 108.5407 121.4037 119.8228 118.6698 113.2318 110.0049 106.6591 110.0969 110.3233 106.2418 120.6971 119.7779 119.5001 120.9901 118.9392 120.0673 119.1377 120.3603 120.5007 105.5996 121.932 132.468 111.2227 110.931 111.021 107.7207 107.8278 107.9675 111.7331 122.6159 125.6492 106.3411 106.0354 112.196 106.3606 112.7926 112.6022 119.2009 120.1804 120.6171 119.1632 119.5377 121.2987 110.7044 121.5424 127.7532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -169.871 -49.6512 70.8891 -64.0566 175.5657 59.8937 1.4901 -178.7636 -179.273 0.4734 179.5341 -0.6903 0.17 179.9456 -179.5151 0.0149 -0.1538 179.3762 -176.7685 3.5134 -100.772 82.9795 0.0701 -179.4427 0.0435 -179.8832 69.1881 -51.9401 -169.7744 -111.0894 127.7824 9.9481 -53.5669 70.0898 -175.0987 63.3026 -173.0407 -58.2292 -176.5143 -52.8575 61.9539 -177.2099 4.6142 -0.9193 -179.0953 177.1455 -3.5303 0.7948 -179.881 63.2621 -176.8621 -56.8092 -60.3441 59.5316 179.5846 -177.2876 -57.4119 62.6411 0.5707 -179.0079 178.7517 -0.8269 57.8839 177.9541 -61.6551 -120.314 -0.2438 120.147 -0.323 179.2138 -179.6396 -0.1028 -179.8424 -0.0825 -0.2643 179.4955 -0.135 179.786 -179.8767 0.0443 179.7169 -0.042 0.1822 -179.5767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00251 0.00362 0.00454 0.00623 0.00653 0.00846 0.00988 0.01184 0.01320 0.01540 0.01641 0.01769 0.01959 0.02088 0.02251 0.02579 0.02639 0.02707 0.02734 0.03099 0.03312 0.03651 0.03815 0.04469 0.04513 0.04759 0.04824 0.05272 0.05899 0.05978 0.06103 0.07027 0.08087 0.09669 0.09831 0.10622 0.10717 0.10756 0.11104 0.11276 0.11947 0.12021 0.12025 0.12088 0.12462 0.13179 0.13915 0.14167 0.15483 0.15675 0.17000 0.18354 0.18956 0.19435 0.19595 0.20212 0.20824 0.21224 0.22288 0.23228 0.23465 0.23573 0.23726 0.23818 0.24720 0.25230 0.26264 0.27134 0.27918 0.30091 0.30304 0.31025 0.31279 0.31984 0.32326 0.32391 0.32593 0.32979 0.33212 0.33318 0.33695 0.33981 0.34350 0.34834 0.35765 0.36026 0.36187 0.36484 0.37165 0.37234 0.37896 0.38653 0.38910 0.39271 0.40772 0.42045 0.43282 0.44047 0.45223 0.46693 0.46808 0.48248 0.50352 0.50622 0.51272 0.57906 0.88147 Angle between quadratic step and forces= 70.40 degrees. 1 2 0.00049849 0.00000017 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33209 2.57417 2.55323 2.56670 2.68807 2.72630 2.65931 2.63435 2.60977 2.40611 2.65707 2.47250 2.63115 2.85697 2.07384 2.06197 2.88339 2.06398 2.07421 2.65731 2.64317 2.89026 2.06923 2.07040 2.63496 2.83927 2.62532 2.04605 2.62214 2.04275 2.56813 2.03178 2.06577 2.06631 2.06916 2.03464 2.62768 2.04554 2.03773 1.98021 2.20968 2.21557 1.85788 2.10742 1.84157 2.05675 2.02614 2.20029 1.87882 1.94047 1.94751 1.91526 1.89791 1.88355 1.98749 1.81970 1.89919 1.92674 1.93142 1.89439 2.11889 2.09130 2.07118 1.97627 1.91995 1.86155 1.92155 1.92550 1.85427 2.10656 2.09052 2.08567 2.11168 2.07588 2.09557 2.07934 2.10068 2.10313 1.84306 2.12811 2.31200 1.94120 1.93611 1.93768 1.88008 1.88195 1.88439 1.95011 2.14005 2.19299 1.85600 1.85067 1.95819 1.85634 1.96860 1.96528 2.08045 2.09754 2.10517 2.07979 2.08633 2.11706 1.93216 2.12132 2.22971 -2.96481 -0.86658 1.23725 -1.11800 3.06420 1.04534 0.02601 -3.12001 -3.12890 0.00826 3.13346 -0.01205 0.00297 3.14064 -3.13313 0.00026 -0.00268 3.13070 -3.08519 0.06132 -1.75880 1.44827 0.00122 -3.13187 0.00076 -3.13955 1.20756 -0.90653 -2.96312 -1.93888 2.23022 0.17363 -0.93492 1.22330 -3.05605 1.10484 -3.02013 -1.01629 -3.08076 -0.92254 1.08130 -3.09290 0.08053 -0.01605 -3.12580 3.09177 -0.06162 0.01387 -3.13952 1.10413 -3.08683 -0.99151 -1.05320 1.03902 3.13434 -3.09425 -1.00203 1.09329 0.00996 -3.12428 3.11981 -0.01443 1.01026 3.10589 -1.07608 -2.09988 -0.00425 2.09696 -0.00564 3.12787 -3.13530 -0.00179 -3.13884 -0.00144 -0.00461 3.13279 -0.00236 3.13786 -3.13944 0.00077 3.13665 -0.00073 0.00318 -3.13421 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 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3.13441 -3.09417 -1.00195 1.09337 0.00994 -3.12430 3.11982 -0.01443 1.01027 3.10589 -1.07606 -2.09990 -0.00428 2.09695 -0.00564 3.12788 -3.13529 -0.00177 -3.13884 -0.00144 -0.00461 3.13279 -0.00227 3.13792 -3.13945 0.00074 3.13666 -0.00072 0.00317 -3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002427 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.079113e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.3043383373 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 -0.0422868979 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.092338 0.000000 5.188408 2.171801 0.000000 6.104699 2.173139 2.168906 0.000000 7.124790 4.718693 6.475715 5.910563 0.000000 8.097850 3.946490 5.833092 4.421773 2.963281 0.000000 5.956069 2.948041 4.228143 2.941425 3.339371 2.296794 0.000000 10.303521 5.739651 7.744646 6.271065 4.290311 2.226495 4.508155 0.000000 6.726706 3.095332 4.858788 3.760771 2.369193 1.407246 1.273260 3.581491 0.000000 6.577498 3.304722 5.141287 4.648630 1.422466 2.477349 2.484645 4.207259 1.511846 0.000000 7.634334 5.520947 7.259962 7.019662 1.442698 4.223994 4.672171 5.189983 3.689000 2.395542 0.000000 4.551113 2.969392 3.674423 3.003779 3.726505 3.609748 1.406063 5.835917 2.329961 2.883159 4.867859 0.000000 6.749480 5.591366 7.011743 7.196528 2.488256 5.283235 5.143112 6.549909 4.412376 2.992491 1.525825 4.917490 0.000000 4.020523 2.378941 2.378185 2.381358 4.744140 4.550160 2.452523 6.733617 3.303245 3.656810 5.700067 1.406189 5.508417 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5.742183 3.704445 7.907420 4.436583 4.474676 5.613076 2.426404 5.143390 2.789033 1.389257 2.421479 6.408519 4.176098 6.831772 4.291313 0.000000 1.763264 4.610454 4.100065 4.625662 5.621293 6.349327 4.192862 8.563343 4.991952 4.984092 6.326631 2.787874 5.694220 2.398698 2.397595 1.387577 7.016719 4.898777 7.463487 3.774018 1.390506 0.000000 10.080072 5.654471 7.442845 5.687417 4.866511 2.192971 4.131616 1.392342 3.563657 4.622120 6.007320 5.533626 7.263200 6.429244 6.296596 7.790054 1.358996 7.771605 2.150593 6.195811 7.675891 8.318016 0.000000 7.314690 3.226295 5.258682 4.887638 2.087054 2.703917 3.218174 4.029597 2.147224 1.097427 2.602457 3.720481 3.259505 4.236196 4.441755 5.261359 4.058142 4.198939 2.759399 4.248536 5.426987 5.767785 4.651241 0.000000 5.595063 3.005876 4.536549 4.435084 2.087093 3.375246 2.618170 5.256061 2.129877 1.091148 2.766392 2.450583 2.770124 2.986945 2.923709 3.776502 4.615875 3.114949 3.975267 3.546626 3.725506 4.077011 5.562724 1.769695 0.000000 8.262359 6.520191 8.247653 7.885306 2.012620 4.734919 5.332102 5.446911 4.369179 3.281302 1.092212 5.577740 2.163917 6.544671 5.355605 7.197369 5.966862 2.833583 4.404072 7.204023 6.131081 7.001133 6.299027 3.571524 3.717058 0.000000 8.375421 5.515981 7.405822 7.188441 2.075480 4.270321 5.076382 4.907433 3.952320 2.646822 1.097623 5.425142 2.171367 6.135584 5.623375 6.906503 5.621457 3.499134 3.774427 6.457829 6.453123 7.037452 5.899566 2.380201 3.165298 1.777670 0.000000 6.363573 4.827578 6.185012 6.592152 2.836637 5.233629 4.927391 6.627796 4.257555 2.792051 2.161084 4.615329 1.094991 4.953417 4.657095 5.291179 6.597846 2.165446 5.336074 5.513685 5.014914 5.311199 7.296692 2.877222 2.335942 3.066110 2.463949 0.000000 7.533874 6.510483 7.925157 8.218280 3.387678 6.195924 6.219264 7.241615 5.429432 3.979034 2.118249 6.006506 1.095609 6.543435 5.786710 6.835946 7.558638 2.168776 6.037822 7.203019 6.113987 6.626559 8.079287 4.071047 3.812725 2.439038 2.470480 1.752270 0.000000 4.878185 4.991382 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5.432619 7.865105 4.232335 5.294178 6.465461 5.772601 0.000000 2.874933 6.008972 6.023242 6.044153 5.262247 6.475003 4.572978 8.566623 5.222461 5.174141 5.939018 3.405683 5.392961 3.871471 2.147960 3.401780 7.137471 4.182081 7.502399 5.373692 1.082451 2.153684 8.363629 6.170740 4.468632 6.301004 6.880040 5.433659 6.276694 2.475895 4.293323 6.828530 3.257485 4.221202 4.528013 7.551231 0.000000 10.961042 6.527938 8.214644 6.339615 5.912271 3.248203 5.024393 2.161535 4.586524 5.696037 7.043565 6.426421 8.325280 7.295509 7.180615 8.659390 2.191825 8.809682 3.173436 7.001391 8.557573 9.201733 1.078319 5.715416 6.621900 7.276512 6.921588 8.374117 9.128650 6.825742 9.397690 2.745785 8.233131 9.812656 8.976917 4.184328 9.231120 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050354 0.1652292 0.1257309 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= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.72D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20784612131 -1580.20784612 1 1.574850134845e+03 -8.016090029756e+03 2.710760048303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.03D+02 6.95D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.51D+01 1.32D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.81D-01 5.03D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.85D-03 4.02D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.33D-06 2.34D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.89D-08 8.61D-06. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.99D-14 2.14D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.40D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.399 -16.504 269.947 2.517 -6.399 247.250 408.461 -12.485 285.323 0.536 -8.947 265.942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93434.500S Mon Dec 13 04:44:30 2021 -1.08763201e+00 1.88057030e+00 4.44114285e-01 4.08398841e+02 -1.65041115e+01 2.69946729e+02 2.51666219e+00 -6.39925868e+00 2.47250103e+02 -0.0002 0.0006 0.0009 1.5930 6.4867 7.3622 22.8842 28.5178 31.2702 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 22.3521 27.9117 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-0.000000661 -0.000001934 0.000006656 -0.000001636 -0.000000456 0.000007572 0.000000700 -0.000001580 -0.000001113 -0.000000056 0.000002908 0.000003218 0.000001370 0.000005006 -0.000006732 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF157/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.3043383373 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 -0.0422868979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.092338 0.000000 5.188408 2.171801 0.000000 6.104699 2.173139 2.168906 0.000000 7.124790 4.718693 6.475715 5.910563 0.000000 8.097850 3.946490 5.833092 4.421773 2.963281 0.000000 5.956069 2.948041 4.228143 2.941425 3.339371 2.296794 0.000000 10.303521 5.739651 7.744646 6.271065 4.290311 2.226495 4.508155 0.000000 6.726706 3.095332 4.858788 3.760771 2.369193 1.407246 1.273260 3.581491 0.000000 6.577498 3.304722 5.141287 4.648630 1.422466 2.477349 2.484645 4.207259 1.511846 0.000000 7.634334 5.520947 7.259962 7.019662 1.442698 4.223994 4.672171 5.189983 3.689000 2.395542 0.000000 4.551113 2.969392 3.674423 3.003779 3.726505 3.609748 1.406063 5.835917 2.329961 2.883159 4.867859 0.000000 6.749480 5.591366 7.011743 7.196528 2.488256 5.283235 5.143112 6.549909 4.412376 2.992491 1.525825 4.917490 0.000000 4.020523 2.378941 2.378185 2.381358 4.744140 4.550160 2.452523 6.733617 3.303245 3.656810 5.700067 1.406189 5.508417 0.000000 4.021712 4.277460 4.789755 4.313107 3.794805 4.396423 2.426831 6.550995 3.149953 3.427713 4.833951 1.398704 4.727000 2.412669 0.000000 2.723781 3.452346 2.712704 3.453075 5.603154 5.865097 3.725378 8.063967 4.550529 4.655100 6.377441 2.433830 5.871365 1.394363 2.789265 0.000000 8.778062 4.645080 6.303088 4.514280 4.252434 1.394039 2.833351 2.263502 2.502652 3.816257 5.557251 4.236672 6.632397 5.144748 5.042030 6.494556 0.000000 5.798728 6.013277 7.112476 7.290699 2.978922 5.745319 5.125293 7.269093 4.704987 3.561994 2.551162 4.618412 1.529457 5.291322 4.014204 5.417819 6.974938 0.000000 9.177169 4.786258 6.845455 5.594579 3.070526 1.381028 3.604296 1.308392 2.494729 2.913242 4.006051 4.820306 5.297780 5.716458 5.518581 6.996768 2.222800 6.034128 0.000000 5.221590 1.362193 1.351109 1.358238 5.332676 4.532982 2.888658 6.521524 3.551723 4.016250 6.266006 2.516618 6.215902 1.502476 3.791941 2.502986 5.013378 6.318902 5.616393 0.000000 2.731316 4.958269 4.970033 4.987362 4.820917 5.742183 3.704445 7.907420 4.436583 4.474676 5.613076 2.426404 5.143390 2.789033 1.389257 2.421479 6.408519 4.176098 6.831772 4.291313 0.000000 1.763264 4.610454 4.100065 4.625662 5.621293 6.349327 4.192862 8.563343 4.991952 4.984092 6.326631 2.787874 5.694220 2.398698 2.397595 1.387577 7.016719 4.898777 7.463487 3.774018 1.390506 0.000000 10.080072 5.654471 7.442845 5.687417 4.866511 2.192971 4.131616 1.392342 3.563657 4.622120 6.007320 5.533626 7.263200 6.429244 6.296596 7.790054 1.358996 7.771605 2.150593 6.195811 7.675891 8.318016 0.000000 7.314690 3.226295 5.258682 4.887638 2.087054 2.703917 3.218174 4.029597 2.147224 1.097427 2.602457 3.720481 3.259505 4.236196 4.441755 5.261359 4.058142 4.198939 2.759399 4.248536 5.426987 5.767785 4.651241 0.000000 5.595063 3.005876 4.536549 4.435084 2.087093 3.375246 2.618170 5.256061 2.129877 1.091148 2.766392 2.450583 2.770124 2.986945 2.923709 3.776502 4.615875 3.114949 3.975267 3.546626 3.725506 4.077011 5.562724 1.769695 0.000000 8.262359 6.520191 8.247653 7.885306 2.012620 4.734919 5.332102 5.446911 4.369179 3.281302 1.092212 5.577740 2.163917 6.544671 5.355605 7.197369 5.966862 2.833583 4.404072 7.204023 6.131081 7.001133 6.299027 3.571524 3.717058 0.000000 8.375421 5.515981 7.405822 7.188441 2.075480 4.270321 5.076382 4.907433 3.952320 2.646822 1.097623 5.425142 2.171367 6.135584 5.623375 6.906503 5.621457 3.499134 3.774427 6.457829 6.453123 7.037452 5.899566 2.380201 3.165298 1.777670 0.000000 6.363573 4.827578 6.185012 6.592152 2.836637 5.233629 4.927391 6.627796 4.257555 2.792051 2.161084 4.615329 1.094991 4.953417 4.657095 5.291179 6.597846 2.165446 5.336074 5.513685 5.014914 5.311199 7.296692 2.877222 2.335942 3.066110 2.463949 0.000000 7.533874 6.510483 7.925157 8.218280 3.387678 6.195924 6.219264 7.241615 5.429432 3.979034 2.118249 6.006506 1.095609 6.543435 5.786710 6.835946 7.558638 2.168776 6.037822 7.203019 6.113987 6.626559 8.079287 4.071047 3.812725 2.439038 2.470480 1.752270 0.000000 4.878185 4.991382 5.758020 5.035961 3.455720 4.196779 2.636812 6.200015 3.143625 3.469217 4.558117 2.143421 4.666044 3.391731 1.082724 3.871967 4.801813 3.890290 5.233397 4.657345 2.146990 3.382111 5.966945 4.556598 3.236753 4.882218 5.430558 4.834461 5.698332 0.000000 2.860897 3.693383 2.350216 3.683306 6.491076 6.666786 4.602273 8.820976 5.392594 5.447832 7.176601 3.414004 6.578864 2.153235 3.870211 1.080977 7.273637 6.212435 7.766571 2.706728 3.400072 2.148597 8.548332 5.909665 4.542406 8.054937 7.619342 5.878219 7.480049 4.952905 0.000000 8.385268 4.631055 5.978571 4.012127 4.824407 2.164448 2.634687 3.321612 2.810282 4.288634 6.209590 3.951376 7.139627 4.805550 4.765056 6.120342 1.075171 7.301093 3.247189 4.709273 6.083549 6.647250 2.230682 4.675735 4.902470 6.645237 6.392001 7.063235 8.132038 4.597153 6.886322 0.000000 5.058202 5.344989 6.347937 6.400019 2.715763 5.142004 4.213824 6.885456 3.987661 3.085984 2.846854 3.607959 2.178231 4.357666 2.922887 4.520155 6.284274 1.093156 5.657831 5.491666 3.155383 3.979660 7.210099 3.924785 2.538448 3.253814 3.825874 2.520997 3.082490 2.845628 5.400891 6.488295 0.000000 5.422426 6.430090 7.273607 7.737775 4.006881 6.685778 5.853463 8.282259 5.554003 4.396804 3.496963 5.138574 2.174797 5.590161 4.483361 5.454713 7.915135 1.093443 7.023035 6.654210 4.311709 4.835612 8.766345 4.964261 3.755619 3.810206 4.327552 2.511685 2.502220 4.529717 6.131269 8.182883 1.765858 0.000000 6.487512 6.909892 8.066318 8.068279 3.265416 6.101638 5.662013 7.456147 5.208652 4.182197 2.795100 5.270419 2.177066 6.111907 4.505681 6.271332 7.267880 1.094954 6.304338 7.194031 4.714423 5.628439 7.979658 4.863261 3.940436 2.638233 3.816953 3.080113 2.537265 4.132538 7.128169 7.621079 1.768284 1.770085 0.000000 9.181246 4.919275 7.043653 6.090686 2.624474 2.160883 4.064368 2.124432 2.815584 2.636506 3.227716 5.084873 4.563063 5.928585 5.697598 7.116198 3.253619 5.493370 1.076685 5.883771 6.921196 7.535231 3.200195 2.266159 3.705128 3.656566 2.813159 4.627704 5.188940 5.432619 7.865105 4.232335 5.294178 6.465461 5.772601 0.000000 2.874933 6.008972 6.023242 6.044153 5.262247 6.475003 4.572978 8.566623 5.222461 5.174141 5.939018 3.405683 5.392961 3.871471 2.147960 3.401780 7.137471 4.182081 7.502399 5.373692 1.082451 2.153684 8.363629 6.170740 4.468632 6.301004 6.880040 5.433659 6.276694 2.475895 4.293323 6.828530 3.257485 4.221202 4.528013 7.551231 0.000000 10.961042 6.527938 8.214644 6.339615 5.912271 3.248203 5.024393 2.161535 4.586524 5.696037 7.043565 6.426421 8.325280 7.295509 7.180615 8.659390 2.191825 8.809682 3.173436 7.001391 8.557573 9.201733 1.078319 5.715416 6.621900 7.276512 6.921588 8.374117 9.128650 6.825742 9.397690 2.745785 8.233131 9.812656 8.976917 4.184328 9.231120 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050354 0.1652292 0.1257309 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= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.72D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20784612131 -1580.20784612132 -0.000000000016 -1580.20784612 2 1.574850135023e+03 -8.016090030272e+03 2.710760048641e+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. PT1416.900S Mon Dec 13 04:45:35 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2078461 RMSD=3.473e-09 Dipole=-0.5422402,2.0300335,0.7082826 Quadrupole=-16.7555906,5.1115573,11.6440333,8.0631667,4.2153517,4.5831187 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6308199147 2.1420611469 -0.5441026267 0 -0.5106094259 -1.8303071425 1.5441342558 0 -2.6352100574 -2.2468084052 1.3729123522 0 -1.2698485889 -2.9398802174 -0.1631849133 0 2.4260734889 1.6488509574 0.3042073407 0 2.7607212377 -1.1655075689 -0.5609123943 0 0.540107835 -0.778066518 -1.0013972196 0 4.8908770376 -1.7921531718 -0.3965063709 0 1.5631941266 -0.4708419028 -0.3085055465 0 1.6194280646 0.5777772799 0.779112392 0 2.756408945 2.6147823944 1.3236342668 0 -0.6691838022 -0.077413201 -0.847414234 0 1.5477206632 3.357166599 1.8858439144 0 -1.7300895499 -0.6045726344 -0.0898194659 0 -0.8616771153 1.1340004693 -1.5195723569 0 -2.9434435253 0.0757928131 0.0056959691 0 2.9617752311 -2.1528301984 -1.5242998188 0 0.6882420537 4.0157980599 0.8056864674 0 3.9703225076 -0.995905183 0.0835554395 0 -1.5438943811 -1.8938976936 0.658782928 0 -2.06830963 1.8169051395 -1.4317422071 0 -3.0981775338 1.2790426398 -0.6678155058 0 4.2645968384 -2.5204735793 -1.4044444241 0 2.0392602795 0.1406531545 1.6939948078 0 0.6033239871 0.9081075569 1.000511053 0 3.4329644555 3.3119980047 0.8245458906 0 3.3074006323 2.1079538359 2.1263223521 0 0.9376614769 2.6768917619 2.4892175996 0 1.9369700782 4.1136474453 2.5761926085 0 -0.0483625304 1.5428953278 -2.1057599591 0 -3.749923067 -0.3265265477 0.6025559191 0 2.1714054002 -2.482240316 -2.1745280473 0 0.2530531371 3.2690888926 0.1363384702 0 -0.1338082378 4.5820806216 1.2519756565 0 1.2824230246 4.7055793361 0.1973487355 0 4.1102840793 -0.2809163115 0.8763053877 0 -2.1987040351 2.7598242953 -1.9471076716 0 4.7961623933 -3.2638402879 -1.9768220291 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF157/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2150.3043383373 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 -0.0422868979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.092338 0.000000 5.188408 2.171801 0.000000 6.104699 2.173139 2.168906 0.000000 7.124790 4.718693 6.475715 5.910563 0.000000 8.097850 3.946490 5.833092 4.421773 2.963281 0.000000 5.956069 2.948041 4.228143 2.941425 3.339371 2.296794 0.000000 10.303521 5.739651 7.744646 6.271065 4.290311 2.226495 4.508155 0.000000 6.726706 3.095332 4.858788 3.760771 2.369193 1.407246 1.273260 3.581491 0.000000 6.577498 3.304722 5.141287 4.648630 1.422466 2.477349 2.484645 4.207259 1.511846 0.000000 7.634334 5.520947 7.259962 7.019662 1.442698 4.223994 4.672171 5.189983 3.689000 2.395542 0.000000 4.551113 2.969392 3.674423 3.003779 3.726505 3.609748 1.406063 5.835917 2.329961 2.883159 4.867859 0.000000 6.749480 5.591366 7.011743 7.196528 2.488256 5.283235 5.143112 6.549909 4.412376 2.992491 1.525825 4.917490 0.000000 4.020523 2.378941 2.378185 2.381358 4.744140 4.550160 2.452523 6.733617 3.303245 3.656810 5.700067 1.406189 5.508417 0.000000 4.021712 4.277460 4.789755 4.313107 3.794805 4.396423 2.426831 6.550995 3.149953 3.427713 4.833951 1.398704 4.727000 2.412669 0.000000 2.723781 3.452346 2.712704 3.453075 5.603154 5.865097 3.725378 8.063967 4.550529 4.655100 6.377441 2.433830 5.871365 1.394363 2.789265 0.000000 8.778062 4.645080 6.303088 4.514280 4.252434 1.394039 2.833351 2.263502 2.502652 3.816257 5.557251 4.236672 6.632397 5.144748 5.042030 6.494556 0.000000 5.798728 6.013277 7.112476 7.290699 2.978922 5.745319 5.125293 7.269093 4.704987 3.561994 2.551162 4.618412 1.529457 5.291322 4.014204 5.417819 6.974938 0.000000 9.177169 4.786258 6.845455 5.594579 3.070526 1.381028 3.604296 1.308392 2.494729 2.913242 4.006051 4.820306 5.297780 5.716458 5.518581 6.996768 2.222800 6.034128 0.000000 5.221590 1.362193 1.351109 1.358238 5.332676 4.532982 2.888658 6.521524 3.551723 4.016250 6.266006 2.516618 6.215902 1.502476 3.791941 2.502986 5.013378 6.318902 5.616393 0.000000 2.731316 4.958269 4.970033 4.987362 4.820917 5.742183 3.704445 7.907420 4.436583 4.474676 5.613076 2.426404 5.143390 2.789033 1.389257 2.421479 6.408519 4.176098 6.831772 4.291313 0.000000 1.763264 4.610454 4.100065 4.625662 5.621293 6.349327 4.192862 8.563343 4.991952 4.984092 6.326631 2.787874 5.694220 2.398698 2.397595 1.387577 7.016719 4.898777 7.463487 3.774018 1.390506 0.000000 10.080072 5.654471 7.442845 5.687417 4.866511 2.192971 4.131616 1.392342 3.563657 4.622120 6.007320 5.533626 7.263200 6.429244 6.296596 7.790054 1.358996 7.771605 2.150593 6.195811 7.675891 8.318016 0.000000 7.314690 3.226295 5.258682 4.887638 2.087054 2.703917 3.218174 4.029597 2.147224 1.097427 2.602457 3.720481 3.259505 4.236196 4.441755 5.261359 4.058142 4.198939 2.759399 4.248536 5.426987 5.767785 4.651241 0.000000 5.595063 3.005876 4.536549 4.435084 2.087093 3.375246 2.618170 5.256061 2.129877 1.091148 2.766392 2.450583 2.770124 2.986945 2.923709 3.776502 4.615875 3.114949 3.975267 3.546626 3.725506 4.077011 5.562724 1.769695 0.000000 8.262359 6.520191 8.247653 7.885306 2.012620 4.734919 5.332102 5.446911 4.369179 3.281302 1.092212 5.577740 2.163917 6.544671 5.355605 7.197369 5.966862 2.833583 4.404072 7.204023 6.131081 7.001133 6.299027 3.571524 3.717058 0.000000 8.375421 5.515981 7.405822 7.188441 2.075480 4.270321 5.076382 4.907433 3.952320 2.646822 1.097623 5.425142 2.171367 6.135584 5.623375 6.906503 5.621457 3.499134 3.774427 6.457829 6.453123 7.037452 5.899566 2.380201 3.165298 1.777670 0.000000 6.363573 4.827578 6.185012 6.592152 2.836637 5.233629 4.927391 6.627796 4.257555 2.792051 2.161084 4.615329 1.094991 4.953417 4.657095 5.291179 6.597846 2.165446 5.336074 5.513685 5.014914 5.311199 7.296692 2.877222 2.335942 3.066110 2.463949 0.000000 7.533874 6.510483 7.925157 8.218280 3.387678 6.195924 6.219264 7.241615 5.429432 3.979034 2.118249 6.006506 1.095609 6.543435 5.786710 6.835946 7.558638 2.168776 6.037822 7.203019 6.113987 6.626559 8.079287 4.071047 3.812725 2.439038 2.470480 1.752270 0.000000 4.878185 4.991382 5.758020 5.035961 3.455720 4.196779 2.636812 6.200015 3.143625 3.469217 4.558117 2.143421 4.666044 3.391731 1.082724 3.871967 4.801813 3.890290 5.233397 4.657345 2.146990 3.382111 5.966945 4.556598 3.236753 4.882218 5.430558 4.834461 5.698332 0.000000 2.860897 3.693383 2.350216 3.683306 6.491076 6.666786 4.602273 8.820976 5.392594 5.447832 7.176601 3.414004 6.578864 2.153235 3.870211 1.080977 7.273637 6.212435 7.766571 2.706728 3.400072 2.148597 8.548332 5.909665 4.542406 8.054937 7.619342 5.878219 7.480049 4.952905 0.000000 8.385268 4.631055 5.978571 4.012127 4.824407 2.164448 2.634687 3.321612 2.810282 4.288634 6.209590 3.951376 7.139627 4.805550 4.765056 6.120342 1.075171 7.301093 3.247189 4.709273 6.083549 6.647250 2.230682 4.675735 4.902470 6.645237 6.392001 7.063235 8.132038 4.597153 6.886322 0.000000 5.058202 5.344989 6.347937 6.400019 2.715763 5.142004 4.213824 6.885456 3.987661 3.085984 2.846854 3.607959 2.178231 4.357666 2.922887 4.520155 6.284274 1.093156 5.657831 5.491666 3.155383 3.979660 7.210099 3.924785 2.538448 3.253814 3.825874 2.520997 3.082490 2.845628 5.400891 6.488295 0.000000 5.422426 6.430090 7.273607 7.737775 4.006881 6.685778 5.853463 8.282259 5.554003 4.396804 3.496963 5.138574 2.174797 5.590161 4.483361 5.454713 7.915135 1.093443 7.023035 6.654210 4.311709 4.835612 8.766345 4.964261 3.755619 3.810206 4.327552 2.511685 2.502220 4.529717 6.131269 8.182883 1.765858 0.000000 6.487512 6.909892 8.066318 8.068279 3.265416 6.101638 5.662013 7.456147 5.208652 4.182197 2.795100 5.270419 2.177066 6.111907 4.505681 6.271332 7.267880 1.094954 6.304338 7.194031 4.714423 5.628439 7.979658 4.863261 3.940436 2.638233 3.816953 3.080113 2.537265 4.132538 7.128169 7.621079 1.768284 1.770085 0.000000 9.181246 4.919275 7.043653 6.090686 2.624474 2.160883 4.064368 2.124432 2.815584 2.636506 3.227716 5.084873 4.563063 5.928585 5.697598 7.116198 3.253619 5.493370 1.076685 5.883771 6.921196 7.535231 3.200195 2.266159 3.705128 3.656566 2.813159 4.627704 5.188940 5.432619 7.865105 4.232335 5.294178 6.465461 5.772601 0.000000 2.874933 6.008972 6.023242 6.044153 5.262247 6.475003 4.572978 8.566623 5.222461 5.174141 5.939018 3.405683 5.392961 3.871471 2.147960 3.401780 7.137471 4.182081 7.502399 5.373692 1.082451 2.153684 8.363629 6.170740 4.468632 6.301004 6.880040 5.433659 6.276694 2.475895 4.293323 6.828530 3.257485 4.221202 4.528013 7.551231 0.000000 10.961042 6.527938 8.214644 6.339615 5.912271 3.248203 5.024393 2.161535 4.586524 5.696037 7.043565 6.426421 8.325280 7.295509 7.180615 8.659390 2.191825 8.809682 3.173436 7.001391 8.557573 9.201733 1.078319 5.715416 6.621900 7.276512 6.921588 8.374117 9.128650 6.825742 9.397690 2.745785 8.233131 9.812656 8.976917 4.184328 9.231120 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050354 0.1652292 0.1257309 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= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.72D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20784612131 -1580.20784612 1 1.574850134178e+03 -8.016090026050e+03 2.710760045264e+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 4.0587 305.48 0.0326 0.000 89 90 0.68520 89 91 0.10179 -1580.05869055 2 Singlet-A 4.4385 279.34 0.0778 0.000 88 90 0.69206 3 Singlet-A 4.6935 264.16 0.0531 0.000 86 92 -0.20736 89 91 0.65199 4 Singlet-A 4.9556 250.19 0.0031 0.000 87 90 0.68704 87 91 0.11347 5 Singlet-A 5.0816 243.99 0.0139 0.000 88 91 0.69067 6 Singlet-A 5.2039 238.25 0.4684 0.000 85 90 -0.24609 86 90 -0.30926 89 92 0.56410 7 Singlet-A 5.4122 229.08 0.1585 0.000 85 90 -0.36476 86 90 0.40360 86 91 0.10012 88 92 0.41888 8 Singlet-A 5.4236 228.60 0.0308 0.000 84 90 0.57246 84 91 0.16470 85 90 0.15127 86 90 -0.11057 88 92 0.30872 9 Singlet-A 5.4279 228.42 0.0774 0.000 84 90 -0.33014 85 90 0.14483 86 90 -0.34141 86 91 -0.10617 88 92 0.46084 89 92 -0.11545 10 Singlet-A 5.5590 223.03 0.0268 0.000 84 90 -0.10287 85 90 0.46972 85 91 -0.12763 86 90 0.27015 86 91 0.19145 89 92 0.30448 PT35082.100S Mon Dec 13 05:10:06 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2078461 RMSD=6.096e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6308199147 2.1420611469 -0.5441026267 0 -0.5106094259 -1.8303071425 1.5441342558 0 -2.6352100574 -2.2468084052 1.3729123522 0 -1.2698485889 -2.9398802174 -0.1631849133 0 2.4260734889 1.6488509574 0.3042073407 0 2.7607212377 -1.1655075689 -0.5609123943 0 0.540107835 -0.778066518 -1.0013972196 0 4.8908770376 -1.7921531718 -0.3965063709 0 1.5631941266 -0.4708419028 -0.3085055465 0 1.6194280646 0.5777772799 0.779112392 0 2.756408945 2.6147823944 1.3236342668 0 -0.6691838022 -0.077413201 -0.847414234 0 1.5477206632 3.357166599 1.8858439144 0 -1.7300895499 -0.6045726344 -0.0898194659 0 -0.8616771153 1.1340004693 -1.5195723569 0 -2.9434435253 0.0757928131 0.0056959691 0 2.9617752311 -2.1528301984 -1.5242998188 0 0.6882420537 4.0157980599 0.8056864674 0 3.9703225076 -0.995905183 0.0835554395 0 -1.5438943811 -1.8938976936 0.658782928 0 -2.06830963 1.8169051395 -1.4317422071 0 -3.0981775338 1.2790426398 -0.6678155058 0 4.2645968384 -2.5204735793 -1.4044444241 0 2.0392602795 0.1406531545 1.6939948078 0 0.6033239871 0.9081075569 1.000511053 0 3.4329644555 3.3119980047 0.8245458906 0 3.3074006323 2.1079538359 2.1263223521 0 0.9376614769 2.6768917619 2.4892175996 0 1.9369700782 4.1136474453 2.5761926085 0 -0.0483625304 1.5428953278 -2.1057599591 0 -3.749923067 -0.3265265477 0.6025559191 0 2.1714054002 -2.482240316 -2.1745280473 0 0.2530531371 3.2690888926 0.1363384702 0 -0.1338082378 4.5820806216 1.2519756565 0 1.2824230246 4.7055793361 0.1973487355 0 4.1102840793 -0.2809163115 0.8763053877 0 -2.1987040351 2.7598242953 -1.9471076716 0 4.7961623933 -3.2638402879 -1.9768220291 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF157/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2150.3043383373 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 -0.0422868979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.092338 0.000000 5.188408 2.171801 0.000000 6.104699 2.173139 2.168906 0.000000 7.124790 4.718693 6.475715 5.910563 0.000000 8.097850 3.946490 5.833092 4.421773 2.963281 0.000000 5.956069 2.948041 4.228143 2.941425 3.339371 2.296794 0.000000 10.303521 5.739651 7.744646 6.271065 4.290311 2.226495 4.508155 0.000000 6.726706 3.095332 4.858788 3.760771 2.369193 1.407246 1.273260 3.581491 0.000000 6.577498 3.304722 5.141287 4.648630 1.422466 2.477349 2.484645 4.207259 1.511846 0.000000 7.634334 5.520947 7.259962 7.019662 1.442698 4.223994 4.672171 5.189983 3.689000 2.395542 0.000000 4.551113 2.969392 3.674423 3.003779 3.726505 3.609748 1.406063 5.835917 2.329961 2.883159 4.867859 0.000000 6.749480 5.591366 7.011743 7.196528 2.488256 5.283235 5.143112 6.549909 4.412376 2.992491 1.525825 4.917490 0.000000 4.020523 2.378941 2.378185 2.381358 4.744140 4.550160 2.452523 6.733617 3.303245 3.656810 5.700067 1.406189 5.508417 0.000000 4.021712 4.277460 4.789755 4.313107 3.794805 4.396423 2.426831 6.550995 3.149953 3.427713 4.833951 1.398704 4.727000 2.412669 0.000000 2.723781 3.452346 2.712704 3.453075 5.603154 5.865097 3.725378 8.063967 4.550529 4.655100 6.377441 2.433830 5.871365 1.394363 2.789265 0.000000 8.778062 4.645080 6.303088 4.514280 4.252434 1.394039 2.833351 2.263502 2.502652 3.816257 5.557251 4.236672 6.632397 5.144748 5.042030 6.494556 0.000000 5.798728 6.013277 7.112476 7.290699 2.978922 5.745319 5.125293 7.269093 4.704987 3.561994 2.551162 4.618412 1.529457 5.291322 4.014204 5.417819 6.974938 0.000000 9.177169 4.786258 6.845455 5.594579 3.070526 1.381028 3.604296 1.308392 2.494729 2.913242 4.006051 4.820306 5.297780 5.716458 5.518581 6.996768 2.222800 6.034128 0.000000 5.221590 1.362193 1.351109 1.358238 5.332676 4.532982 2.888658 6.521524 3.551723 4.016250 6.266006 2.516618 6.215902 1.502476 3.791941 2.502986 5.013378 6.318902 5.616393 0.000000 2.731316 4.958269 4.970033 4.987362 4.820917 5.742183 3.704445 7.907420 4.436583 4.474676 5.613076 2.426404 5.143390 2.789033 1.389257 2.421479 6.408519 4.176098 6.831772 4.291313 0.000000 1.763264 4.610454 4.100065 4.625662 5.621293 6.349327 4.192862 8.563343 4.991952 4.984092 6.326631 2.787874 5.694220 2.398698 2.397595 1.387577 7.016719 4.898777 7.463487 3.774018 1.390506 0.000000 10.080072 5.654471 7.442845 5.687417 4.866511 2.192971 4.131616 1.392342 3.563657 4.622120 6.007320 5.533626 7.263200 6.429244 6.296596 7.790054 1.358996 7.771605 2.150593 6.195811 7.675891 8.318016 0.000000 7.314690 3.226295 5.258682 4.887638 2.087054 2.703917 3.218174 4.029597 2.147224 1.097427 2.602457 3.720481 3.259505 4.236196 4.441755 5.261359 4.058142 4.198939 2.759399 4.248536 5.426987 5.767785 4.651241 0.000000 5.595063 3.005876 4.536549 4.435084 2.087093 3.375246 2.618170 5.256061 2.129877 1.091148 2.766392 2.450583 2.770124 2.986945 2.923709 3.776502 4.615875 3.114949 3.975267 3.546626 3.725506 4.077011 5.562724 1.769695 0.000000 8.262359 6.520191 8.247653 7.885306 2.012620 4.734919 5.332102 5.446911 4.369179 3.281302 1.092212 5.577740 2.163917 6.544671 5.355605 7.197369 5.966862 2.833583 4.404072 7.204023 6.131081 7.001133 6.299027 3.571524 3.717058 0.000000 8.375421 5.515981 7.405822 7.188441 2.075480 4.270321 5.076382 4.907433 3.952320 2.646822 1.097623 5.425142 2.171367 6.135584 5.623375 6.906503 5.621457 3.499134 3.774427 6.457829 6.453123 7.037452 5.899566 2.380201 3.165298 1.777670 0.000000 6.363573 4.827578 6.185012 6.592152 2.836637 5.233629 4.927391 6.627796 4.257555 2.792051 2.161084 4.615329 1.094991 4.953417 4.657095 5.291179 6.597846 2.165446 5.336074 5.513685 5.014914 5.311199 7.296692 2.877222 2.335942 3.066110 2.463949 0.000000 7.533874 6.510483 7.925157 8.218280 3.387678 6.195924 6.219264 7.241615 5.429432 3.979034 2.118249 6.006506 1.095609 6.543435 5.786710 6.835946 7.558638 2.168776 6.037822 7.203019 6.113987 6.626559 8.079287 4.071047 3.812725 2.439038 2.470480 1.752270 0.000000 4.878185 4.991382 5.758020 5.035961 3.455720 4.196779 2.636812 6.200015 3.143625 3.469217 4.558117 2.143421 4.666044 3.391731 1.082724 3.871967 4.801813 3.890290 5.233397 4.657345 2.146990 3.382111 5.966945 4.556598 3.236753 4.882218 5.430558 4.834461 5.698332 0.000000 2.860897 3.693383 2.350216 3.683306 6.491076 6.666786 4.602273 8.820976 5.392594 5.447832 7.176601 3.414004 6.578864 2.153235 3.870211 1.080977 7.273637 6.212435 7.766571 2.706728 3.400072 2.148597 8.548332 5.909665 4.542406 8.054937 7.619342 5.878219 7.480049 4.952905 0.000000 8.385268 4.631055 5.978571 4.012127 4.824407 2.164448 2.634687 3.321612 2.810282 4.288634 6.209590 3.951376 7.139627 4.805550 4.765056 6.120342 1.075171 7.301093 3.247189 4.709273 6.083549 6.647250 2.230682 4.675735 4.902470 6.645237 6.392001 7.063235 8.132038 4.597153 6.886322 0.000000 5.058202 5.344989 6.347937 6.400019 2.715763 5.142004 4.213824 6.885456 3.987661 3.085984 2.846854 3.607959 2.178231 4.357666 2.922887 4.520155 6.284274 1.093156 5.657831 5.491666 3.155383 3.979660 7.210099 3.924785 2.538448 3.253814 3.825874 2.520997 3.082490 2.845628 5.400891 6.488295 0.000000 5.422426 6.430090 7.273607 7.737775 4.006881 6.685778 5.853463 8.282259 5.554003 4.396804 3.496963 5.138574 2.174797 5.590161 4.483361 5.454713 7.915135 1.093443 7.023035 6.654210 4.311709 4.835612 8.766345 4.964261 3.755619 3.810206 4.327552 2.511685 2.502220 4.529717 6.131269 8.182883 1.765858 0.000000 6.487512 6.909892 8.066318 8.068279 3.265416 6.101638 5.662013 7.456147 5.208652 4.182197 2.795100 5.270419 2.177066 6.111907 4.505681 6.271332 7.267880 1.094954 6.304338 7.194031 4.714423 5.628439 7.979658 4.863261 3.940436 2.638233 3.816953 3.080113 2.537265 4.132538 7.128169 7.621079 1.768284 1.770085 0.000000 9.181246 4.919275 7.043653 6.090686 2.624474 2.160883 4.064368 2.124432 2.815584 2.636506 3.227716 5.084873 4.563063 5.928585 5.697598 7.116198 3.253619 5.493370 1.076685 5.883771 6.921196 7.535231 3.200195 2.266159 3.705128 3.656566 2.813159 4.627704 5.188940 5.432619 7.865105 4.232335 5.294178 6.465461 5.772601 0.000000 2.874933 6.008972 6.023242 6.044153 5.262247 6.475003 4.572978 8.566623 5.222461 5.174141 5.939018 3.405683 5.392961 3.871471 2.147960 3.401780 7.137471 4.182081 7.502399 5.373692 1.082451 2.153684 8.363629 6.170740 4.468632 6.301004 6.880040 5.433659 6.276694 2.475895 4.293323 6.828530 3.257485 4.221202 4.528013 7.551231 0.000000 10.961042 6.527938 8.214644 6.339615 5.912271 3.248203 5.024393 2.161535 4.586524 5.696037 7.043565 6.426421 8.325280 7.295509 7.180615 8.659390 2.191825 8.809682 3.173436 7.001391 8.557573 9.201733 1.078319 5.715416 6.621900 7.276512 6.921588 8.374117 9.128650 6.825742 9.397690 2.745785 8.233131 9.812656 8.976917 4.184328 9.231120 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050354 0.1652292 0.1257309 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= 1.01D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.14D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21204758529 -1580.28771627835 -0.075668693067 -1580.28768205699 0.000034221368 -1580.28830552401 -0.000623467022 -1580.28834347165 -0.000037947646 -1580.28834677904 -0.000003307382 -1580.28834794299 -0.000001163950 -1580.28834798079 -0.000000037809 -1580.28834798775 -0.000000006960 -1580.28834798813 -0.000000000376 -1580.28834798796 0.000000000172 -1580.28834798779 0.000000000171 -1580.28834799 12 1.574469786937e+03 -8.016274776103e+03 2.711244640692e+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. PT37604.600S Mon Dec 13 05:36:17 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.288348 RMSD=3.969e-09 Dipole=-0.4736344,1.9671595,0.6863968 Quadrupole=-16.6170488,5.0895786,11.5274703,8.2300065,4.1017521,4.4739215 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6308199147 2.1420611469 -0.5441026267 0 -0.5106094259 -1.8303071425 1.5441342558 0 -2.6352100574 -2.2468084052 1.3729123522 0 -1.2698485889 -2.9398802174 -0.1631849133 0 2.4260734889 1.6488509574 0.3042073407 0 2.7607212377 -1.1655075689 -0.5609123943 0 0.540107835 -0.778066518 -1.0013972196 0 4.8908770376 -1.7921531718 -0.3965063709 0 1.5631941266 -0.4708419028 -0.3085055465 0 1.6194280646 0.5777772799 0.779112392 0 2.756408945 2.6147823944 1.3236342668 0 -0.6691838022 -0.077413201 -0.847414234 0 1.5477206632 3.357166599 1.8858439144 0 -1.7300895499 -0.6045726344 -0.0898194659 0 -0.8616771153 1.1340004693 -1.5195723569 0 -2.9434435253 0.0757928131 0.0056959691 0 2.9617752311 -2.1528301984 -1.5242998188 0 0.6882420537 4.0157980599 0.8056864674 0 3.9703225076 -0.995905183 0.0835554395 0 -1.5438943811 -1.8938976936 0.658782928 0 -2.06830963 1.8169051395 -1.4317422071 0 -3.0981775338 1.2790426398 -0.6678155058 0 4.2645968384 -2.5204735793 -1.4044444241 0 2.0392602795 0.1406531545 1.6939948078 0 0.6033239871 0.9081075569 1.000511053 0 3.4329644555 3.3119980047 0.8245458906 0 3.3074006323 2.1079538359 2.1263223521 0 0.9376614769 2.6768917619 2.4892175996 0 1.9369700782 4.1136474453 2.5761926085 0 -0.0483625304 1.5428953278 -2.1057599591 0 -3.749923067 -0.3265265477 0.6025559191 0 2.1714054002 -2.482240316 -2.1745280473 0 0.2530531371 3.2690888926 0.1363384702 0 -0.1338082378 4.5820806216 1.2519756565 0 1.2824230246 4.7055793361 0.1973487355 0 4.1102840793 -0.2809163115 0.8763053877 0 -2.1987040351 2.7598242953 -1.9471076716 0 4.7961623933 -3.2638402879 -1.9768220291