Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF76 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-2950866/Gau-19138.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950866/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF76/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 CONF76 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 1.7293 1.3375 1.3413 1.3358 1.3998 1.421 1.3959 1.3818 1.3692 1.2661 1.3868 1.2967 1.3769 1.5151 1.0934 1.0931 1.5188 1.0913 1.0966 1.4013 1.3934 1.5209 1.0938 1.0929 1.3869 1.4982 1.383 1.0823 1.3844 1.0805 1.3529 1.0754 1.0904 1.09 1.0918 1.0764 1.3839 1.0811 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.1146 125.5202 127.8766 106.5228 123.1247 105.6234 116.4854 116.4395 127.0743 112.9753 112.335 107.3967 108.6721 108.749 106.4473 114.3624 105.0577 110.9054 109.5204 110.0146 106.5815 119.9673 121.2302 118.5805 113.4014 111.2042 106.3798 110.0943 109.9057 105.4869 120.4732 119.5726 119.9523 121.1512 119.4649 119.3742 119.5865 120.895 119.5182 105.3988 122.3257 132.2673 112.0477 110.97 111.1962 107.2987 107.6301 107.4797 111.7447 123.3767 124.8638 106.8724 106.7237 112.2244 106.586 111.9157 112.1373 119.3052 119.7998 120.8949 119.3369 119.775 120.8875 110.7075 121.6947 127.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -67.5986 55.7769 172.4881 -69.3535 170.5358 55.7573 -11.5796 168.123 164.7124 -15.585 177.271 -3.6529 0.3233 179.3993 -176.8513 1.8043 0.0014 178.6569 -177.9816 2.3522 -122.0335 63.4572 -0.3201 -178.9518 0.5367 -179.4309 -46.2386 -171.6168 72.8955 133.4278 8.0496 -107.4382 -56.9844 67.7268 -177.9075 60.6039 -174.6849 -60.3192 177.4362 -57.8527 56.513 -176.2014 4.3014 -1.5476 178.9553 175.6818 -3.1819 1.0983 -177.7654 65.4223 -174.6577 -55.0774 -59.886 60.034 179.6143 -175.6626 -55.7427 63.8377 1.0403 -179.1626 -179.4645 0.3326 -61.4776 58.6773 178.4028 119.0226 -120.8225 -1.097 -0.1393 179.8837 178.7254 -1.2517 179.6684 -0.0528 -0.1316 -179.8528 -0.5323 179.4329 -179.4772 0.488 179.8821 -0.398 -0.1411 179.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2178.4127857646 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= 1.52D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.12D-07 NBFU= 602 Berny optimization. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00407 0.00529 0.00688 0.00896 0.01101 0.01651 0.01711 0.01881 0.02096 0.02209 0.02222 0.02265 0.02279 0.02297 0.02308 0.02321 0.02363 0.02413 0.02455 0.02554 0.03215 0.03666 0.04187 0.04568 0.04988 0.05239 0.05590 0.05618 0.05914 0.06728 0.07462 0.08615 0.09929 0.10892 0.11828 0.12039 0.12411 0.12594 0.14634 0.15020 0.15753 0.15991 0.15996 0.16003 0.16007 0.16016 0.16046 0.16073 0.16287 0.20831 0.21929 0.22450 0.22505 0.23075 0.23680 0.23889 0.24640 0.24682 0.24878 0.25001 0.25033 0.25188 0.25480 0.25799 0.29093 0.29947 0.30359 0.30750 0.31734 0.32602 0.33130 0.34230 0.34466 0.34513 0.34591 0.34634 0.34757 0.34790 0.34895 0.35679 0.35749 0.35875 0.35982 0.36262 0.36559 0.36663 0.38375 0.42314 0.43469 0.43827 0.44500 0.45673 0.46585 0.47230 0.47928 0.48097 0.48464 0.49248 0.50440 0.53139 0.53656 0.55453 0.56959 0.58576 0.61973 0.66635 0.83577 -3.07163648e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33142 2.57036 2.56482 2.55732 2.68404 2.73548 2.66580 2.63414 2.60733 2.40708 2.64470 2.47411 2.63064 2.87653 2.05891 2.06363 2.88191 2.06340 2.07040 2.66175 2.64626 2.88881 2.06686 2.07028 2.63281 2.84165 2.62545 2.04696 2.62357 2.04263 2.56861 2.03205 2.06653 2.06622 2.06899 2.03366 2.62701 2.04562 2.03773 2.00707 2.20307 2.22174 1.85837 2.14371 1.84146 2.03863 2.01806 2.22606 1.96651 1.94655 1.86098 1.90337 1.90376 1.87998 1.99566 1.81195 1.90991 1.92568 1.92773 1.88717 2.09160 2.12136 2.06699 1.97790 1.92406 1.85687 1.92446 1.92596 1.84914 2.10738 2.09446 2.08133 2.11448 2.07510 2.09360 2.08060 2.10067 2.10192 1.84316 2.12562 2.31433 1.94008 1.93625 1.93854 1.88089 1.88091 1.88476 1.95010 2.14071 2.19229 1.85275 1.85332 1.95989 1.85458 1.97027 1.96407 2.07956 2.09777 2.10585 2.07950 2.08687 2.11680 1.93166 2.12139 2.23013 -1.12740 1.01997 3.06783 -1.06759 3.11655 1.10514 -0.20111 2.91088 2.93674 -0.23445 3.13738 -0.01651 -0.00112 3.12818 -3.13296 -0.00419 0.00549 3.13426 -3.13747 0.03778 -2.12199 1.10734 -0.00734 -3.13564 0.00660 -3.13077 -0.93874 -3.11004 1.12427 2.16953 -0.00177 -2.05065 -0.94708 1.21929 -3.06657 1.08735 -3.02947 -1.03214 -3.11031 -0.94394 1.05339 -3.09363 0.05193 -0.03706 3.10850 3.08359 -0.05712 0.02854 -3.11217 1.09704 -3.09355 -0.99711 -1.06911 1.02348 3.11993 -3.10591 -1.01331 1.08313 0.02033 -3.12167 -3.12520 0.01598 -1.13103 0.96278 3.06202 2.01447 -2.17490 -0.07567 -0.00340 3.13327 3.13731 -0.00921 -3.13986 0.00578 0.00215 -3.13540 -0.00330 3.13374 -3.13069 0.00634 3.13141 -0.01425 -0.00523 3.13229 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00004 0.00009 0.00011 0.00009 0.00058 0.00048 0.00006 -0.00004 -0.00027 -0.00037 0.00016 0.00006 0.00035 0.00045 -0.00009 0.00001 0.00001 0.00011 -0.00003 -0.00002 -0.00002 -0.00012 0.00012 0.00003 0.00004 0.00005 0.00002 -0.00006 -0.00006 -0.00009 -0.00010 -0.00007 -0.00009 -0.00012 -0.00010 -0.00011 -0.00009 -0.00007 -0.00009 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00010 -0.00009 -0.00012 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 0.00002 -0.00001 0.00003 -0.00000 -0.00014 -0.00011 -0.00015 -0.00015 -0.00012 -0.00016 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00017 -0.00008 -0.00006 0.00003 0.00001 0.00000 0.00000 -0.00000 3.33148 2.57033 2.56486 2.55733 2.68409 2.73553 2.66580 2.63414 2.60733 2.40706 2.64466 2.47410 2.63065 2.87651 2.05891 2.06364 2.88189 2.06340 2.07040 2.66178 2.64624 2.88881 2.06685 2.07029 2.63282 2.84164 2.62546 2.04696 2.62356 2.04263 2.56861 2.03205 2.06653 2.06621 2.06899 2.03365 2.62700 2.04562 2.03773 2.00706 2.20305 2.22176 1.85836 2.14373 1.84147 2.03862 2.01807 2.22605 1.96651 1.94652 1.86096 1.90341 1.90375 1.87998 1.99568 1.81193 1.90990 1.92566 1.92773 1.88720 2.09157 2.12138 2.06700 1.97790 1.92408 1.85685 1.92447 1.92597 1.84913 2.10737 2.09448 2.08132 2.11448 2.07509 2.09361 2.08059 2.10067 2.10193 1.84317 2.12561 2.31433 1.94007 1.93625 1.93855 1.88088 1.88091 1.88476 1.95011 2.14073 2.19227 1.85275 1.85333 1.95991 1.85455 1.97028 1.96406 2.07955 2.09778 2.10585 2.07950 2.08685 2.11683 1.93164 2.12138 2.23016 -1.12738 1.02003 3.06787 -1.06751 3.11666 1.10523 -0.20054 2.91136 2.93680 -0.23449 3.13710 -0.01688 -0.00096 3.12824 -3.13261 -0.00375 0.00540 3.13427 -3.13746 0.03790 -2.12202 1.10732 -0.00735 -3.13577 0.00672 -3.13074 -0.93870 -3.10999 1.12429 2.16946 -0.00183 -2.05073 -0.94717 1.21922 -3.06666 1.08722 -3.02957 -1.03226 -3.11040 -0.94401 1.05330 -3.09362 0.05193 -0.03706 3.10849 3.08356 -0.05715 0.02852 -3.11218 1.09695 -3.09366 -0.99720 -1.06923 1.02335 3.11981 -3.10602 -1.01344 1.08302 0.02035 -3.12169 -3.12517 0.01598 -1.13117 0.96267 3.06187 2.01432 -2.17502 -0.07583 -0.00338 3.13329 3.13732 -0.00920 -3.13988 0.00576 0.00216 -3.13539 -0.00347 3.13366 -3.13076 0.00637 3.13141 -0.01425 -0.00523 3.13229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001152 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.502435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7629 1.3602 1.3572 1.3533 1.4203 1.4476 1.4107 1.3939 1.3797 1.2738 1.3995 1.3092 1.3921 1.5222 1.0895 1.092 1.525 1.0919 1.0956 1.4085 1.4003 1.5287 1.0937 1.0955 1.3932 1.5037 1.3893 1.0832 1.3883 1.0809 1.3593 1.0753 1.0936 1.0934 1.0949 1.0762 1.3902 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 38 114.9964 126.2268 127.2961 106.4768 122.8257 105.508 116.8047 115.6261 127.5437 112.6727 111.5292 106.6261 109.0548 109.0772 107.7147 114.3427 103.8168 109.43 110.3334 110.4507 108.1268 119.8398 121.545 118.4297 113.3255 110.2405 106.391 110.2637 110.3495 105.9478 120.7442 120.0037 119.2517 121.1508 118.8946 119.9545 119.2095 120.3593 120.4312 105.6052 121.7889 132.6011 111.1585 110.9387 111.0703 107.767 107.768 107.9886 111.7326 122.6539 125.609 106.1546 106.1876 112.2935 106.2594 112.8881 112.5327 119.1498 120.1931 120.6565 119.1469 119.5689 121.2839 110.6757 121.5467 127.7771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -64.5954 58.4397 175.7734 -61.1686 178.5651 63.32 -11.5229 166.7811 168.263 -13.433 179.7583 -0.9459 -0.0641 179.2316 -179.5053 -0.2403 0.3146 179.5797 -179.7638 2.1649 -121.5812 63.446 -0.4203 -179.6592 0.3779 -179.38 -53.7861 -178.1922 64.4158 124.3046 -0.1015 -117.4934 -54.2636 69.8604 -175.7014 62.3003 -173.5757 -59.1376 -178.2076 -54.0836 60.3546 -177.252 2.9754 -2.1235 178.104 176.6768 -3.273 1.6354 -178.3144 62.8558 -177.2475 -57.13 -61.2555 58.6412 178.7587 -177.9553 -58.0586 62.0589 1.165 -178.8586 -179.0607 0.9156 -64.8033 55.1634 175.4406 115.4207 -124.6126 -4.3353 -0.1946 179.523 179.7547 -0.5278 -179.9005 0.3313 0.1231 -179.645 -0.1889 179.5501 -179.3756 0.3634 179.4163 -0.8165 -0.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0428552663 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 6.030806 0.000000 6.051390 2.151616 0.000000 5.146094 2.145062 2.146246 0.000000 7.702523 5.710773 4.303231 6.254870 0.000000 8.051612 4.428967 4.102704 5.901522 2.862440 0.000000 5.894979 2.880038 2.899690 4.159892 3.528531 2.264480 0.000000 10.237133 6.273655 5.997948 7.878036 4.101979 2.207132 4.439813 0.000000 6.714292 3.908090 3.395716 5.066287 2.431188 1.395888 1.266101 3.555308 0.000000 6.666888 5.049807 4.024981 5.733427 1.399762 2.475392 2.492309 4.218352 1.515146 0.000000 7.678697 5.293866 3.518418 5.530448 1.420969 3.440151 3.803335 4.745107 2.993931 2.380521 0.000000 4.510457 2.973813 2.948764 3.644674 4.093767 3.579622 1.386763 5.773715 2.333466 2.938108 4.265150 0.000000 6.878931 5.537897 3.550106 5.199086 2.471079 4.664365 4.363853 6.204553 3.855739 3.043319 1.518755 4.345846 0.000000 3.983593 2.355662 2.354532 2.353077 4.906259 4.569029 2.414132 6.752467 3.418192 3.985865 4.685722 1.401283 4.472868 0.000000 3.981420 4.268058 4.260521 4.755165 4.532794 4.325445 2.422459 6.418681 3.043162 3.208773 4.995099 1.393378 4.940605 2.402755 0.000000 2.693097 3.419330 3.430454 2.694317 5.893651 5.873306 3.682801 8.074068 4.636010 4.948895 5.662950 2.420406 5.129996 1.386926 2.771560 0.000000 8.644970 4.114233 4.285775 5.907231 4.128259 1.381820 2.772738 2.245771 2.469662 3.787848 4.430540 4.153195 5.651914 4.934289 5.077419 6.298667 0.000000 7.396629 6.977288 5.037090 6.546236 2.998915 5.680613 5.521658 7.028034 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5.839929 1.075314 7.046032 3.245761 4.044167 6.234615 6.582624 2.232169 4.892307 4.761414 5.537788 3.967304 5.387204 6.119704 5.031895 6.476799 0.000000 6.525753 6.893591 5.195549 6.478602 2.729740 5.394202 5.008457 6.875058 4.407133 3.063826 2.843424 4.725879 2.177057 5.161387 4.711027 5.511483 6.644811 1.093559 5.637369 5.806686 5.099654 5.470475 7.408064 2.543841 3.496881 3.236834 3.827950 2.527170 3.082060 4.826932 6.142470 7.006225 0.000000 6.075060 6.935399 5.122824 5.973567 4.022388 6.517475 5.750914 8.146264 5.446253 4.384774 3.496823 5.206762 2.174182 5.166201 5.330164 5.217479 7.605322 1.093394 6.965768 5.667862 5.390611 5.320561 8.488981 3.703923 5.046522 3.805598 4.322732 2.507384 2.505974 5.759254 5.562154 7.777435 1.766665 0.000000 7.646204 7.406908 5.398941 6.751860 3.290735 6.102183 5.979861 7.330640 5.343660 4.180216 2.798814 5.843836 2.176937 6.013445 6.136853 6.412909 7.216010 1.094860 6.244662 6.277326 6.537820 6.653056 7.859279 3.917857 4.757607 2.632319 3.810806 3.080210 2.533876 6.372977 6.830724 7.586358 1.767861 1.770207 0.000000 9.278571 6.596846 5.680727 7.685375 2.594771 2.159659 4.055130 2.124379 2.823467 2.671038 3.762312 5.115079 5.033998 6.216817 5.494126 7.386296 3.252609 5.551070 1.076165 6.432625 6.787527 7.616713 3.199863 3.742984 2.335740 4.059219 3.822812 5.193354 5.847660 4.991665 8.260168 4.230353 5.084823 6.570141 5.747646 0.000000 2.875799 6.015124 6.051440 6.019219 6.150619 6.454989 4.588663 8.523862 5.137105 4.952696 6.493052 3.408773 5.816181 3.872745 2.148197 3.402394 7.284541 5.972081 7.375687 5.376251 1.082497 2.153819 8.470424 4.068144 5.131488 7.515971 6.656494 4.851094 6.543373 2.474609 4.293343 7.097742 5.478269 5.850644 7.039934 7.292435 0.000000 10.924405 6.011724 6.057952 7.798461 5.778958 3.248437 5.005528 2.161337 4.587702 5.694402 6.114279 6.396725 7.418063 7.115339 7.300451 8.499082 2.192282 8.554631 3.173898 6.647030 8.651266 9.167832 1.078321 6.630220 5.851733 6.417542 5.370209 7.377954 7.803676 7.074682 9.156379 2.748368 8.447607 9.476888 8.818573 4.184052 9.404073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524696 0.1526867 0.1408990 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= 621 621 621 621 621 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 2186.3919531894 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 -0.0449569430 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 2140.6224324924 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 -0.0423121236 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 2161.7457222167 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 -0.0426953077 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 2180.3808852064 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 -0.0444661918 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 2183.2828091912 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 -0.0447117460 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 2185.4635093950 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 -0.0448968304 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 2184.0849887538 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 -0.0447976491 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 2185.2956569313 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 -0.0449394332 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 2184.4565855140 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 -0.0448328717 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 2184.3608210058 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 -0.0448328776 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 2184.2796829357 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 -0.0448289395 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 2184.2873665477 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 -0.0448303765 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 2184.2484628171 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 -0.0448281148 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 2184.2246291874 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 -0.0448269700 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.73D-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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69544476137 -1579.89402134873 -0.198576587359 -1580.17010080775 -0.276079459013 -1580.19356581668 -0.023465008930 -1580.20406483276 -0.010499016080 -1580.20449255392 -0.000427721163 -1580.20455269293 -0.000060139015 -1580.20455812433 -0.000005431395 -1580.20455845331 -0.000000328984 -1580.20455851940 -0.000000066082 -1580.20455852387 -0.000000004475 -1580.20455852448 -0.000000000610 -1580.20455852455 -0.000000000068 -1580.20455852421 0.000000000337 -1580.20455852456 -0.000000000349 -1580.20455852 15 1.575499808882e+03 -8.072543219061e+03 2.738458697004e+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. -1.47274143e+00 1.20305668e+00 -7.49155997e-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 -0.014031252 0.005923626 0.001033691 0.004225876 -0.015116047 -0.007295926 0.013499811 0.003196428 0.008834007 -0.011335450 -0.004558700 0.010786772 0.010963262 0.006414833 -0.000966718 -0.001203645 0.001067413 0.000468959 -0.003013220 -0.007718253 -0.001894973 0.015625869 -0.002610654 -0.003072235 -0.000013828 0.006803243 -0.000076395 -0.009011953 0.003222637 -0.008672657 -0.000971886 -0.006544096 0.011488898 -0.001012430 0.000865649 0.000019865 -0.003629220 -0.000630266 0.001526298 -0.001494808 0.000656933 -0.000558292 0.001314862 0.002653309 -0.004730242 -0.003814008 -0.001696615 0.003804846 -0.005096569 -0.009113015 0.001023056 0.000139736 0.003341350 0.000881097 0.001582375 0.016554239 0.000285600 -0.005080975 0.012042654 -0.007024280 0.000133598 0.003448392 -0.003935195 0.007008342 -0.003071945 0.000027382 0.002267303 -0.013031329 -0.001352647 0.001068311 -0.000817866 0.001101242 0.001565034 -0.000559265 -0.000139683 0.001472088 0.001175562 -0.000250120 -0.000761244 -0.000775713 -0.002426513 -0.000023687 -0.000902375 -0.001829404 0.000046990 -0.000981339 0.001877471 0.001440663 -0.000121081 0.000215436 0.000562183 -0.001093163 0.000918292 -0.000137339 0.000574756 0.000078963 0.000356635 -0.000020853 -0.002514138 -0.002062301 0.000954658 0.001173055 0.002111146 -0.000055598 0.000885967 -0.002002990 0.000206726 0.000700947 -0.000876194 0.000875975 -0.000489612 0.000188912 -0.000560210 0.000097184 0.016554239 0.005108933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20924622602 -1580.20924843992 -0.000002213899 -1580.20924846498 -0.000000025058 -1580.20924846850 -0.000000003522 -1580.20924846930 -0.000000000799 -1580.20924846953 -0.000000000235 -1580.20924846951 0.000000000017 -1580.20924846963 -0.000000000115 -1580.20924847 8 1.574847221396e+03 -8.083568939366e+03 2.744322463995e+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) PT126230.500S Mon Dec 13 04:19:47 2021 -1.61918897e+00 1.16363023e+00 -8.17226014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2092485 3.608E-9 9.084E-6 -19.8258701,8.0737824,11.7520877,3.5844344,5.7041143,-4.4970524 C01 [X(C15H15Cl1F3N3O1)] -1.2794603 1.709193 -0.292074 -0.000008785 0.000004582 -0.000009982 -0.000004504 0.000017913 0.000009241 -0.000003017 0.000001319 0.000005429 0.000001564 0.000008195 -0.000004752 0.000019682 0.000002140 -0.000005311 0.000008714 0.000002832 0.000046432 0.000004080 0.000004671 0.000002060 -0.000002254 0.000002863 -0.000003850 -0.000003625 -0.000001312 -0.000018039 -0.000016892 -0.000015603 -0.000006631 -0.000022195 0.000006022 0.000022565 0.000008564 0.000012142 -0.000014450 0.000009510 0.000001858 -0.000008877 -0.000001129 -0.000006097 0.000003306 0.000008245 -0.000010135 -0.000002009 -0.000002521 0.000003042 -0.000006365 -0.000011304 -0.000000289 -0.000019830 -0.000001892 -0.000002973 0.000000652 -0.000000131 -0.000007461 -0.000004294 -0.000002955 -0.000021994 -0.000001400 -0.000003955 0.000000868 -0.000005350 0.000013532 -0.000005033 -0.000009809 0.000008341 -0.000009054 0.000023859 0.000002841 0.000002716 -0.000002346 0.000005300 0.000001162 -0.000000581 -0.000002986 0.000005946 0.000003994 0.000000231 -0.000002861 0.000001301 -0.000006278 0.000001976 0.000001030 -0.000006244 0.000000406 -0.000002005 0.000006946 -0.000003219 -0.000000842 -0.000002107 0.000003003 -0.000005509 0.000001902 -0.000002564 0.000008253 -0.000001865 0.000001640 -0.000004681 -0.000003510 0.000005011 -0.000005778 -0.000002871 0.000005572 -0.000001175 0.000004684 -0.000003582 0.000010149 0.000003644 -0.000001538 -0.000007195 0.000003236 -0.000002166 0.000012788 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-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF76 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 CONF76 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/CONF76/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 1.7629 1.3602 1.3572 1.3533 1.4203 1.4476 1.4107 1.3939 1.3797 1.2738 1.3995 1.3092 1.3921 1.5222 1.0895 1.092 1.525 1.0919 1.0956 1.4085 1.4003 1.5287 1.0937 1.0955 1.3932 1.5037 1.3893 1.0832 1.3883 1.0809 1.3593 1.0753 1.0936 1.0934 1.0949 1.0762 1.3902 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 38 114.9964 126.2268 127.2961 106.4768 122.8257 105.508 116.8047 115.6261 127.5437 112.6727 111.5292 106.6261 109.0548 109.0772 107.7147 114.3427 103.8168 109.43 110.3334 110.4507 108.1268 119.8398 121.545 118.4297 113.3255 110.2405 106.391 110.2637 110.3495 105.9478 120.7442 120.0037 119.2517 121.1508 118.8946 119.9545 119.2095 120.3593 120.4312 105.6052 121.7889 132.6011 111.1585 110.9387 111.0703 107.767 107.768 107.9886 111.7326 122.6539 125.609 106.1546 106.1876 112.2935 106.2594 112.8881 112.5327 119.1498 120.1931 120.6565 119.1469 119.5689 121.2839 110.6757 121.5467 127.7771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -64.5954 58.4397 175.7734 -61.1686 178.5651 63.32 -11.5229 166.7811 168.263 -13.433 179.7583 -0.9459 -0.0641 179.2316 -179.5053 -0.2403 0.3146 179.5797 -179.7638 2.1649 -121.5812 63.446 -0.4203 -179.6592 0.3779 -179.38 -53.7861 -178.1922 64.4158 124.3046 -0.1015 -117.4934 -54.2636 69.8604 -175.7014 62.3003 -173.5757 -59.1376 -178.2076 -54.0836 60.3546 -177.252 2.9754 -2.1235 178.104 176.6768 -3.273 1.6354 -178.3144 62.8558 -177.2475 -57.13 -61.2555 58.6412 178.7587 -177.9553 -58.0586 62.0589 1.165 -178.8586 -179.0607 0.9156 -64.8033 55.1634 175.4406 115.4207 -124.6126 -4.3353 -0.1946 179.523 179.7547 -0.5278 -179.9005 0.3313 0.1231 -179.645 -0.1889 179.5501 -179.3756 0.3634 179.4163 -0.8165 -0.2999 179.4673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00279 0.00374 0.00481 0.00606 0.00778 0.00951 0.01175 0.01449 0.01688 0.01812 0.01869 0.02010 0.02057 0.02241 0.02494 0.02556 0.02649 0.02724 0.02787 0.03207 0.03623 0.03813 0.04082 0.04473 0.04495 0.04771 0.05171 0.05777 0.05894 0.06113 0.06907 0.07086 0.09721 0.09737 0.10034 0.10505 0.10733 0.10817 0.11414 0.11946 0.12032 0.12040 0.12147 0.12242 0.12537 0.13492 0.13884 0.14322 0.15496 0.15673 0.16961 0.18318 0.19069 0.19535 0.19705 0.20774 0.20869 0.21622 0.22863 0.23122 0.23492 0.23832 0.23877 0.24465 0.25066 0.26138 0.26802 0.27548 0.28120 0.29508 0.30479 0.31253 0.31879 0.32168 0.32769 0.32903 0.33004 0.33108 0.33261 0.33752 0.33911 0.34144 0.34658 0.35095 0.35820 0.35990 0.36216 0.36475 0.37186 0.37491 0.38004 0.38807 0.39231 0.40042 0.40391 0.42036 0.44055 0.45580 0.46426 0.46755 0.48426 0.49334 0.50801 0.51136 0.57685 0.60494 0.88259 Angle between quadratic step and forces= 68.08 degrees. 1 2 0.00052502 0.00000018 0.00000011 0.00000002 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 3.33142 2.57036 2.56482 2.55732 2.68404 2.73548 2.66580 2.63414 2.60733 2.40708 2.64470 2.47411 2.63064 2.87653 2.05891 2.06363 2.88191 2.06340 2.07040 2.66175 2.64626 2.88881 2.06686 2.07028 2.63281 2.84165 2.62545 2.04696 2.62357 2.04263 2.56861 2.03205 2.06653 2.06622 2.06899 2.03366 2.62701 2.04562 2.03773 2.00707 2.20307 2.22174 1.85837 2.14371 1.84146 2.03863 2.01806 2.22606 1.96651 1.94655 1.86098 1.90337 1.90376 1.87998 1.99566 1.81195 1.90991 1.92568 1.92773 1.88717 2.09160 2.12136 2.06699 1.97790 1.92406 1.85687 1.92446 1.92596 1.84914 2.10738 2.09446 2.08133 2.11448 2.07510 2.09360 2.08060 2.10067 2.10192 1.84316 2.12562 2.31433 1.94008 1.93625 1.93854 1.88089 1.88091 1.88476 1.95010 2.14071 2.19229 1.85275 1.85332 1.95989 1.85458 1.97027 1.96407 2.07956 2.09777 2.10585 2.07950 2.08687 2.11680 1.93166 2.12139 2.23013 -1.12740 1.01997 3.06783 -1.06759 3.11655 1.10514 -0.20111 2.91088 2.93674 -0.23445 3.13738 -0.01651 -0.00112 3.12818 -3.13296 -0.00419 0.00549 3.13426 -3.13747 0.03778 -2.12199 1.10734 -0.00734 -3.13564 0.00660 -3.13077 -0.93874 -3.11004 1.12427 2.16953 -0.00177 -2.05065 -0.94708 1.21929 -3.06657 1.08735 -3.02947 -1.03214 -3.11031 -0.94394 1.05339 -3.09363 0.05193 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1.02338 3.11985 -3.10592 -1.01336 1.08312 0.02032 -3.12169 -3.12515 0.01603 -1.13122 0.96261 3.06182 2.01422 -2.17513 -0.07593 -0.00339 3.13328 3.13733 -0.00919 -3.13992 0.00573 0.00209 -3.13544 -0.00351 3.13362 -3.13071 0.00642 3.13147 -0.01419 -0.00517 3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003690 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.680119e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2184.2246291874 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 -0.0448269700 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.049016 0.000000 6.139930 2.172435 0.000000 5.176658 2.169733 2.168407 0.000000 7.609722 5.740664 4.189975 6.112728 0.000000 8.121770 4.554382 4.048102 5.932763 2.923536 0.000000 5.951983 2.971858 2.874988 4.199199 3.511214 2.287604 0.000000 10.335345 6.410294 5.905320 7.894982 4.177256 2.226105 4.491302 0.000000 6.762338 4.023297 3.380776 5.098007 2.449736 1.410683 1.273770 3.586451 0.000000 6.705507 5.170496 4.056116 5.760026 1.420334 2.482849 2.510500 4.220497 1.522196 0.000000 7.406573 5.204550 3.297131 5.221710 1.447553 3.525444 3.710827 4.884159 2.995148 2.418748 0.000000 4.553751 3.030706 2.965521 3.677602 4.039706 3.612646 1.399514 5.834383 2.348156 2.960505 4.089555 0.000000 6.318359 5.231778 3.259876 4.686498 2.498213 4.634748 4.076044 6.280307 3.715639 3.004241 1.525043 3.921107 0.000000 4.020030 2.379728 2.385564 2.377439 4.805191 4.595917 2.429882 6.792496 3.434703 4.008914 4.430361 1.408536 3.954260 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524696 0.1526867 0.1408990 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.73D-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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20924846962 -1580.20924847 1 1.574847220762e+03 -8.083568938701e+03 2.744322463964e+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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.35D+02 9.49D+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= 4.73D+01 1.18D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.09D-01 8.75D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.30D-03 7.28D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.93D-06 3.07D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.14D-08 1.12D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.09D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.27D-14 2.21D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.03D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.170 -11.469 258.376 -1.226 -28.276 256.488 426.201 -6.859 274.426 -4.299 -34.884 274.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96471.200S Mon Dec 13 05:26:52 2021 -1.61918849e+00 1.16363017e+00 -8.17226150e-01 4.25169915e+02 -1.14686125e+01 2.58375704e+02 -1.22640132e+00 -2.82763889e+01 2.56488160e+02 -9.6801 -0.0007 0.0004 0.0019 4.3797 10.6105 26.7247 33.1076 39.1515 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 26.4287 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0.000001883 -0.000002572 0.000008256 -0.000001865 0.000001641 -0.000004680 -0.000003509 0.000005011 -0.000005778 -0.000002871 0.000005572 -0.000001176 0.000004678 -0.000003565 0.000010151 0.000003647 -0.000001542 -0.000007194 0.000003224 -0.000002158 0.000012790 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/CONF76/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF76 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 2184.2246291874 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 -0.0448269700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.049016 0.000000 6.139930 2.172435 0.000000 5.176658 2.169733 2.168407 0.000000 7.609722 5.740664 4.189975 6.112728 0.000000 8.121770 4.554382 4.048102 5.932763 2.923536 0.000000 5.951983 2.971858 2.874988 4.199199 3.511214 2.287604 0.000000 10.335345 6.410294 5.905320 7.894982 4.177256 2.226105 4.491302 0.000000 6.762338 4.023297 3.380776 5.098007 2.449736 1.410683 1.273770 3.586451 0.000000 6.705507 5.170496 4.056116 5.760026 1.420334 2.482849 2.510500 4.220497 1.522196 0.000000 7.406573 5.204550 3.297131 5.221710 1.447553 3.525444 3.710827 4.884159 2.995148 2.418748 0.000000 4.553751 3.030706 2.965521 3.677602 4.039706 3.612646 1.399514 5.834383 2.348156 2.960505 4.089555 0.000000 6.318359 5.231778 3.259876 4.686498 2.498213 4.634748 4.076044 6.280307 3.715639 3.004241 1.525043 3.921107 0.000000 4.020030 2.379728 2.385564 2.377439 4.805191 4.595917 2.429882 6.792496 3.434703 4.008914 4.430361 1.408536 3.954260 0.000000 4.021080 4.315593 4.296138 4.789179 4.509714 4.374328 2.443398 6.510927 3.065129 3.235055 4.849479 1.400338 4.531934 2.413087 0.000000 2.723868 3.415783 3.482084 2.704947 5.776913 5.908058 3.707779 8.123762 4.657545 4.971982 5.371296 2.435453 4.549622 1.393223 2.788005 0.000000 8.749598 4.244726 4.202504 5.953731 4.172980 1.393926 2.818064 2.263097 2.501452 3.810672 4.485057 4.210857 5.589291 4.981921 5.155347 6.357999 0.000000 6.581552 6.638596 4.752799 5.978445 2.997313 5.640567 5.183768 7.142513 4.688374 3.554830 2.551244 4.886855 1.528692 5.049578 5.116254 5.383502 6.768413 0.000000 9.233591 5.900940 5.200139 7.196826 2.996449 1.379740 3.591596 1.309243 2.500491 2.932122 3.883554 4.833028 5.197730 5.871528 5.412729 7.141295 2.222090 5.977324 0.000000 5.218247 1.360176 1.357246 1.353275 5.072789 4.625623 2.858963 6.645809 3.789309 4.591776 4.385281 2.522598 4.110517 1.503735 3.796136 2.499953 4.696431 5.471160 5.921291 0.000000 2.731137 4.963884 4.994489 4.966368 5.536811 5.735133 3.714452 7.887084 4.390712 4.372812 5.727787 2.429815 5.068416 2.790261 1.389329 2.421657 6.491913 5.455275 6.766887 4.293817 0.000000 1.762913 4.587400 4.649766 4.093034 6.079417 6.369662 4.189122 8.587323 5.025727 5.106267 5.937741 2.790897 5.058338 2.399250 2.396727 1.388335 6.989809 5.566200 7.510137 3.773598 1.390156 0.000000 10.064874 5.514838 5.369558 7.207246 4.750592 2.193164 4.113775 1.392074 3.565586 4.623487 5.180214 5.512759 6.475408 6.321688 6.370528 7.698305 1.359251 7.562024 2.150952 5.989406 7.735359 8.302265 0.000000 5.722734 5.104787 3.986264 5.380986 2.083318 3.389244 2.654166 5.278740 2.141740 1.089530 2.696373 2.541353 2.676769 3.486644 2.577855 4.215900 4.619197 3.075656 4.001389 4.327044 3.504160 4.206757 5.573891 0.000000 7.243409 6.042576 5.107329 6.769500 2.024217 2.783066 3.177764 4.155614 2.143876 1.092026 3.324279 3.660499 3.950277 4.867266 3.610564 5.763412 4.159287 4.214154 2.862007 5.566287 4.748576 5.697614 4.778423 1.761719 0.000000 8.374193 6.081132 4.091449 6.020949 2.010625 4.192751 4.730081 5.124651 3.924846 3.292349 1.091903 5.178137 2.162236 5.468797 5.925820 6.379948 5.080218 2.825155 4.268224 5.291225 6.782135 6.967184 5.552424 3.658731 4.033834 0.000000 7.462242 4.350758 2.499504 4.593200 2.085884 3.039360 3.217824 4.476356 2.679525 2.710889 1.095607 3.795772 2.166496 4.032693 4.813332 5.143799 3.729998 3.495835 3.633557 3.698428 5.781212 5.903463 4.505876 3.097106 3.691046 1.771155 0.000000 5.316136 4.506306 2.782675 3.966114 2.847983 4.461060 3.388959 6.376233 3.317460 2.813245 2.162435 2.966381 1.093733 2.935951 3.567814 3.484169 5.372862 2.165941 5.255788 3.330216 4.039660 3.984167 6.425868 2.224955 3.805546 3.066095 2.469386 0.000000 6.621318 5.247022 3.139310 4.385028 3.393769 5.294400 4.696921 6.869894 4.481673 3.995694 2.113983 4.524612 1.095548 4.241532 5.292429 4.763451 6.064545 2.168386 5.905547 4.082953 5.728995 5.474642 6.944177 3.709186 4.984744 2.439056 2.450759 1.747837 0.000000 4.877280 5.046252 5.009878 5.759897 4.416791 4.144372 2.667834 6.113857 2.966714 3.024199 5.067715 2.144801 4.972800 3.393018 1.083206 3.871166 5.033560 5.419518 5.004472 4.663652 2.146260 3.381099 6.120353 2.559364 3.068628 6.098631 5.109079 4.146936 5.859196 0.000000 2.859759 3.631959 3.726653 2.338640 6.529567 6.726541 4.579599 8.910243 5.538318 5.869331 5.927141 3.415638 4.995981 2.152145 3.868907 1.080914 7.073342 5.852844 7.977653 2.701156 3.399690 2.148497 8.411737 5.126342 6.726061 6.862087 5.652912 4.013052 4.983069 4.952071 0.000000 8.314234 3.365418 3.761714 5.254850 4.753897 2.162996 2.620052 3.321716 2.803095 4.271563 4.846361 3.905175 5.749347 4.472658 4.980632 5.839929 1.075314 7.046032 3.245761 4.044167 6.234615 6.582624 2.232169 4.892307 4.761414 5.537788 3.967304 5.387204 6.119704 5.031895 6.476799 0.000000 6.525753 6.893591 5.195549 6.478602 2.729740 5.394202 5.008457 6.875058 4.407133 3.063826 2.843424 4.725879 2.177057 5.161387 4.711027 5.511483 6.644811 1.093559 5.637369 5.806686 5.099654 5.470475 7.408064 2.543841 3.496881 3.236834 3.827950 2.527170 3.082060 4.826932 6.142470 7.006225 0.000000 6.075060 6.935399 5.122824 5.973567 4.022388 6.517475 5.750914 8.146264 5.446253 4.384774 3.496823 5.206762 2.174182 5.166201 5.330164 5.217479 7.605322 1.093394 6.965768 5.667862 5.390611 5.320561 8.488981 3.703923 5.046522 3.805598 4.322732 2.507384 2.505974 5.759254 5.562154 7.777435 1.766665 0.000000 7.646204 7.406908 5.398941 6.751860 3.290735 6.102183 5.979861 7.330640 5.343660 4.180216 2.798814 5.843836 2.176937 6.013445 6.136853 6.412909 7.216010 1.094860 6.244662 6.277326 6.537820 6.653056 7.859279 3.917857 4.757607 2.632319 3.810806 3.080210 2.533876 6.372977 6.830724 7.586358 1.767861 1.770207 0.000000 9.278571 6.596846 5.680727 7.685375 2.594771 2.159659 4.055130 2.124379 2.823467 2.671038 3.762312 5.115079 5.033998 6.216817 5.494126 7.386296 3.252609 5.551070 1.076165 6.432625 6.787527 7.616713 3.199863 3.742984 2.335740 4.059219 3.822812 5.193354 5.847660 4.991665 8.260168 4.230353 5.084823 6.570141 5.747646 0.000000 2.875799 6.015124 6.051440 6.019219 6.150619 6.454989 4.588663 8.523862 5.137105 4.952696 6.493052 3.408773 5.816181 3.872745 2.148197 3.402394 7.284541 5.972081 7.375687 5.376251 1.082497 2.153819 8.470424 4.068144 5.131488 7.515971 6.656494 4.851094 6.543373 2.474609 4.293343 7.097742 5.478269 5.850644 7.039934 7.292435 0.000000 10.924405 6.011724 6.057952 7.798461 5.778958 3.248437 5.005528 2.161337 4.587702 5.694402 6.114279 6.396725 7.418063 7.115339 7.300451 8.499082 2.192282 8.554631 3.173898 6.647030 8.651266 9.167832 1.078321 6.630220 5.851733 6.417542 5.370209 7.377954 7.803676 7.074682 9.156379 2.748368 8.447607 9.476888 8.818573 4.184052 9.404073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524696 0.1526867 0.1408990 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.73D-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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20924846965 -1580.20924846956 0.000000000084 -1580.20924847 2 1.574847221096e+03 -8.083568936720e+03 2.744322461649e+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. PT1473.900S Mon Dec 13 05:28:00 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2092485 RMSD=4.175e-09 Dipole=-1.2794602,1.7091929,-0.2920741 Quadrupole=-19.8258657,8.0737805,11.7520852,3.5844312,5.7041129,-4.4970517 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7857063978 1.9459566499 -0.2114643555 0 -1.0048030881 -2.730127766 0.4439711961 0 0.0179393015 -1.3331047371 1.7561440454 0 -2.0701641024 -1.8096355051 2.0948622265 0 2.7757387238 1.5881873191 0.5659824653 0 2.8048982938 -0.7931323632 -1.129755714 0 0.5285350104 -0.6213363199 -0.9821467316 0 4.9327953794 -1.3196705129 -1.5175096921 0 1.6480946277 -0.0196092732 -0.8984684677 0 1.8926751635 1.4385178448 -0.5363549334 0 2.281563995 1.0633165257 1.8212561319 0 -0.6967383202 0.0245303021 -0.7816455256 0 1.0000117342 1.7241330548 2.3179467309 0 -1.57194174 -0.4294316707 0.2242929759 0 -1.1288974399 1.054398517 -1.6263689771 0 -2.8202339681 0.162983403 0.4028499204 0 2.8623557234 -2.1830493856 -1.2184030782 0 1.1044832916 3.2457234697 2.4216134712 0 4.093125091 -0.335528464 -1.3161749405 0 -1.1608326339 -1.5623082872 1.1236262279 0 -2.3762616104 1.6435407106 -1.4613556555 0 -3.2069178437 1.1957533641 -0.4405573494 0 4.167810244 -2.4808771269 -1.4521799242 0 0.9352960082 1.9242910684 -0.3505433297 0 2.3622397624 1.9427561628 -1.3835697731 0 3.0992980764 1.2476387699 2.5209625745 0 2.144791621 -0.0202614086 1.7346182372 0 0.1578775254 1.4449590734 1.6783195045 0 0.7886655009 1.2889269039 3.3008774402 0 -0.4727559946 1.3904464211 -2.4200221668 0 -3.4794733993 -0.1781375109 1.1886068653 0 1.9867003935 -2.7951293602 -1.0963914682 0 1.2796244563 3.6970646499 1.4410586327 0 0.1834266947 3.6739590843 2.8263104153 0 1.9306279355 3.5397928318 3.0771489906 0 4.3450333701 0.7106774461 -1.3048806696 0 -2.6915613021 2.4438651876 -2.1185204332 0 4.6111836938 -3.4561848293 -1.5745336604 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/CONF76/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF76 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 2184.2246291874 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 -0.0448269700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.049016 0.000000 6.139930 2.172435 0.000000 5.176658 2.169733 2.168407 0.000000 7.609722 5.740664 4.189975 6.112728 0.000000 8.121770 4.554382 4.048102 5.932763 2.923536 0.000000 5.951983 2.971858 2.874988 4.199199 3.511214 2.287604 0.000000 10.335345 6.410294 5.905320 7.894982 4.177256 2.226105 4.491302 0.000000 6.762338 4.023297 3.380776 5.098007 2.449736 1.410683 1.273770 3.586451 0.000000 6.705507 5.170496 4.056116 5.760026 1.420334 2.482849 2.510500 4.220497 1.522196 0.000000 7.406573 5.204550 3.297131 5.221710 1.447553 3.525444 3.710827 4.884159 2.995148 2.418748 0.000000 4.553751 3.030706 2.965521 3.677602 4.039706 3.612646 1.399514 5.834383 2.348156 2.960505 4.089555 0.000000 6.318359 5.231778 3.259876 4.686498 2.498213 4.634748 4.076044 6.280307 3.715639 3.004241 1.525043 3.921107 0.000000 4.020030 2.379728 2.385564 2.377439 4.805191 4.595917 2.429882 6.792496 3.434703 4.008914 4.430361 1.408536 3.954260 0.000000 4.021080 4.315593 4.296138 4.789179 4.509714 4.374328 2.443398 6.510927 3.065129 3.235055 4.849479 1.400338 4.531934 2.413087 0.000000 2.723868 3.415783 3.482084 2.704947 5.776913 5.908058 3.707779 8.123762 4.657545 4.971982 5.371296 2.435453 4.549622 1.393223 2.788005 0.000000 8.749598 4.244726 4.202504 5.953731 4.172980 1.393926 2.818064 2.263097 2.501452 3.810672 4.485057 4.210857 5.589291 4.981921 5.155347 6.357999 0.000000 6.581552 6.638596 4.752799 5.978445 2.997313 5.640567 5.183768 7.142513 4.688374 3.554830 2.551244 4.886855 1.528692 5.049578 5.116254 5.383502 6.768413 0.000000 9.233591 5.900940 5.200139 7.196826 2.996449 1.379740 3.591596 1.309243 2.500491 2.932122 3.883554 4.833028 5.197730 5.871528 5.412729 7.141295 2.222090 5.977324 0.000000 5.218247 1.360176 1.357246 1.353275 5.072789 4.625623 2.858963 6.645809 3.789309 4.591776 4.385281 2.522598 4.110517 1.503735 3.796136 2.499953 4.696431 5.471160 5.921291 0.000000 2.731137 4.963884 4.994489 4.966368 5.536811 5.735133 3.714452 7.887084 4.390712 4.372812 5.727787 2.429815 5.068416 2.790261 1.389329 2.421657 6.491913 5.455275 6.766887 4.293817 0.000000 1.762913 4.587400 4.649766 4.093034 6.079417 6.369662 4.189122 8.587323 5.025727 5.106267 5.937741 2.790897 5.058338 2.399250 2.396727 1.388335 6.989809 5.566200 7.510137 3.773598 1.390156 0.000000 10.064874 5.514838 5.369558 7.207246 4.750592 2.193164 4.113775 1.392074 3.565586 4.623487 5.180214 5.512759 6.475408 6.321688 6.370528 7.698305 1.359251 7.562024 2.150952 5.989406 7.735359 8.302265 0.000000 5.722734 5.104787 3.986264 5.380986 2.083318 3.389244 2.654166 5.278740 2.141740 1.089530 2.696373 2.541353 2.676769 3.486644 2.577855 4.215900 4.619197 3.075656 4.001389 4.327044 3.504160 4.206757 5.573891 0.000000 7.243409 6.042576 5.107329 6.769500 2.024217 2.783066 3.177764 4.155614 2.143876 1.092026 3.324279 3.660499 3.950277 4.867266 3.610564 5.763412 4.159287 4.214154 2.862007 5.566287 4.748576 5.697614 4.778423 1.761719 0.000000 8.374193 6.081132 4.091449 6.020949 2.010625 4.192751 4.730081 5.124651 3.924846 3.292349 1.091903 5.178137 2.162236 5.468797 5.925820 6.379948 5.080218 2.825155 4.268224 5.291225 6.782135 6.967184 5.552424 3.658731 4.033834 0.000000 7.462242 4.350758 2.499504 4.593200 2.085884 3.039360 3.217824 4.476356 2.679525 2.710889 1.095607 3.795772 2.166496 4.032693 4.813332 5.143799 3.729998 3.495835 3.633557 3.698428 5.781212 5.903463 4.505876 3.097106 3.691046 1.771155 0.000000 5.316136 4.506306 2.782675 3.966114 2.847983 4.461060 3.388959 6.376233 3.317460 2.813245 2.162435 2.966381 1.093733 2.935951 3.567814 3.484169 5.372862 2.165941 5.255788 3.330216 4.039660 3.984167 6.425868 2.224955 3.805546 3.066095 2.469386 0.000000 6.621318 5.247022 3.139310 4.385028 3.393769 5.294400 4.696921 6.869894 4.481673 3.995694 2.113983 4.524612 1.095548 4.241532 5.292429 4.763451 6.064545 2.168386 5.905547 4.082953 5.728995 5.474642 6.944177 3.709186 4.984744 2.439056 2.450759 1.747837 0.000000 4.877280 5.046252 5.009878 5.759897 4.416791 4.144372 2.667834 6.113857 2.966714 3.024199 5.067715 2.144801 4.972800 3.393018 1.083206 3.871166 5.033560 5.419518 5.004472 4.663652 2.146260 3.381099 6.120353 2.559364 3.068628 6.098631 5.109079 4.146936 5.859196 0.000000 2.859759 3.631959 3.726653 2.338640 6.529567 6.726541 4.579599 8.910243 5.538318 5.869331 5.927141 3.415638 4.995981 2.152145 3.868907 1.080914 7.073342 5.852844 7.977653 2.701156 3.399690 2.148497 8.411737 5.126342 6.726061 6.862087 5.652912 4.013052 4.983069 4.952071 0.000000 8.314234 3.365418 3.761714 5.254850 4.753897 2.162996 2.620052 3.321716 2.803095 4.271563 4.846361 3.905175 5.749347 4.472658 4.980632 5.839929 1.075314 7.046032 3.245761 4.044167 6.234615 6.582624 2.232169 4.892307 4.761414 5.537788 3.967304 5.387204 6.119704 5.031895 6.476799 0.000000 6.525753 6.893591 5.195549 6.478602 2.729740 5.394202 5.008457 6.875058 4.407133 3.063826 2.843424 4.725879 2.177057 5.161387 4.711027 5.511483 6.644811 1.093559 5.637369 5.806686 5.099654 5.470475 7.408064 2.543841 3.496881 3.236834 3.827950 2.527170 3.082060 4.826932 6.142470 7.006225 0.000000 6.075060 6.935399 5.122824 5.973567 4.022388 6.517475 5.750914 8.146264 5.446253 4.384774 3.496823 5.206762 2.174182 5.166201 5.330164 5.217479 7.605322 1.093394 6.965768 5.667862 5.390611 5.320561 8.488981 3.703923 5.046522 3.805598 4.322732 2.507384 2.505974 5.759254 5.562154 7.777435 1.766665 0.000000 7.646204 7.406908 5.398941 6.751860 3.290735 6.102183 5.979861 7.330640 5.343660 4.180216 2.798814 5.843836 2.176937 6.013445 6.136853 6.412909 7.216010 1.094860 6.244662 6.277326 6.537820 6.653056 7.859279 3.917857 4.757607 2.632319 3.810806 3.080210 2.533876 6.372977 6.830724 7.586358 1.767861 1.770207 0.000000 9.278571 6.596846 5.680727 7.685375 2.594771 2.159659 4.055130 2.124379 2.823467 2.671038 3.762312 5.115079 5.033998 6.216817 5.494126 7.386296 3.252609 5.551070 1.076165 6.432625 6.787527 7.616713 3.199863 3.742984 2.335740 4.059219 3.822812 5.193354 5.847660 4.991665 8.260168 4.230353 5.084823 6.570141 5.747646 0.000000 2.875799 6.015124 6.051440 6.019219 6.150619 6.454989 4.588663 8.523862 5.137105 4.952696 6.493052 3.408773 5.816181 3.872745 2.148197 3.402394 7.284541 5.972081 7.375687 5.376251 1.082497 2.153819 8.470424 4.068144 5.131488 7.515971 6.656494 4.851094 6.543373 2.474609 4.293343 7.097742 5.478269 5.850644 7.039934 7.292435 0.000000 10.924405 6.011724 6.057952 7.798461 5.778958 3.248437 5.005528 2.161337 4.587702 5.694402 6.114279 6.396725 7.418063 7.115339 7.300451 8.499082 2.192282 8.554631 3.173898 6.647030 8.651266 9.167832 1.078321 6.630220 5.851733 6.417542 5.370209 7.377954 7.803676 7.074682 9.156379 2.748368 8.447607 9.476888 8.818573 4.184052 9.404073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524696 0.1526867 0.1408990 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.73D-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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20924846964 -1580.20924846964 -0.000000000002 -1580.20924847 2 1.574847221096e+03 -8.083568936720e+03 2.744322461649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9337 315.18 0.1937 0.000 89 90 0.67723 -1580.06468666 2 Singlet-A 4.3297 286.36 0.0279 0.000 88 90 0.69309 3 Singlet-A 4.6151 268.65 0.0203 0.000 86 90 0.20461 86 92 -0.11421 88 91 0.10260 89 91 0.63812 4 Singlet-A 4.9281 251.59 0.1893 0.000 87 90 0.67566 89 90 -0.10713 5 Singlet-A 5.1148 242.40 0.0200 0.000 88 91 0.68181 89 91 -0.13817 6 Singlet-A 5.1993 238.46 0.3170 0.000 85 90 -0.45213 86 90 0.16839 89 92 0.48420 7 Singlet-A 5.2758 235.00 0.0245 0.000 84 90 0.26592 86 90 0.52474 89 91 -0.14111 89 92 -0.29949 8 Singlet-A 5.3970 229.73 0.0688 0.000 84 90 0.51061 84 91 0.10994 85 90 -0.21821 86 90 -0.32409 87 91 0.12374 89 91 0.10098 89 92 -0.13254 9 Singlet-A 5.5171 224.73 0.0178 0.000 84 90 0.26280 85 90 0.37195 86 91 0.14413 87 91 -0.10330 88 92 0.39469 89 92 0.20086 10 Singlet-A 5.5317 224.13 0.0665 0.000 84 90 -0.21499 85 90 -0.21259 88 92 0.56506 89 92 -0.23233 PT38244.700S Mon Dec 13 05:54:40 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2092485 RMSD=4.150e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7857063978 1.9459566499 -0.2114643555 0 -1.0048030881 -2.730127766 0.4439711961 0 0.0179393015 -1.3331047371 1.7561440454 0 -2.0701641024 -1.8096355051 2.0948622265 0 2.7757387238 1.5881873191 0.5659824653 0 2.8048982938 -0.7931323632 -1.129755714 0 0.5285350104 -0.6213363199 -0.9821467316 0 4.9327953794 -1.3196705129 -1.5175096921 0 1.6480946277 -0.0196092732 -0.8984684677 0 1.8926751635 1.4385178448 -0.5363549334 0 2.281563995 1.0633165257 1.8212561319 0 -0.6967383202 0.0245303021 -0.7816455256 0 1.0000117342 1.7241330548 2.3179467309 0 -1.57194174 -0.4294316707 0.2242929759 0 -1.1288974399 1.054398517 -1.6263689771 0 -2.8202339681 0.162983403 0.4028499204 0 2.8623557234 -2.1830493856 -1.2184030782 0 1.1044832916 3.2457234697 2.4216134712 0 4.093125091 -0.335528464 -1.3161749405 0 -1.1608326339 -1.5623082872 1.1236262279 0 -2.3762616104 1.6435407106 -1.4613556555 0 -3.2069178437 1.1957533641 -0.4405573494 0 4.167810244 -2.4808771269 -1.4521799242 0 0.9352960082 1.9242910684 -0.3505433297 0 2.3622397624 1.9427561628 -1.3835697731 0 3.0992980764 1.2476387699 2.5209625745 0 2.144791621 -0.0202614086 1.7346182372 0 0.1578775254 1.4449590734 1.6783195045 0 0.7886655009 1.2889269039 3.3008774402 0 -0.4727559946 1.3904464211 -2.4200221668 0 -3.4794733993 -0.1781375109 1.1886068653 0 1.9867003935 -2.7951293602 -1.0963914682 0 1.2796244563 3.6970646499 1.4410586327 0 0.1834266947 3.6739590843 2.8263104153 0 1.9306279355 3.5397928318 3.0771489906 0 4.3450333701 0.7106774461 -1.3048806696 0 -2.6915613021 2.4438651876 -2.1185204332 0 4.6111836938 -3.4561848293 -1.5745336604 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/CONF76/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF76 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 2184.2246291874 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 -0.0448269700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.049016 0.000000 6.139930 2.172435 0.000000 5.176658 2.169733 2.168407 0.000000 7.609722 5.740664 4.189975 6.112728 0.000000 8.121770 4.554382 4.048102 5.932763 2.923536 0.000000 5.951983 2.971858 2.874988 4.199199 3.511214 2.287604 0.000000 10.335345 6.410294 5.905320 7.894982 4.177256 2.226105 4.491302 0.000000 6.762338 4.023297 3.380776 5.098007 2.449736 1.410683 1.273770 3.586451 0.000000 6.705507 5.170496 4.056116 5.760026 1.420334 2.482849 2.510500 4.220497 1.522196 0.000000 7.406573 5.204550 3.297131 5.221710 1.447553 3.525444 3.710827 4.884159 2.995148 2.418748 0.000000 4.553751 3.030706 2.965521 3.677602 4.039706 3.612646 1.399514 5.834383 2.348156 2.960505 4.089555 0.000000 6.318359 5.231778 3.259876 4.686498 2.498213 4.634748 4.076044 6.280307 3.715639 3.004241 1.525043 3.921107 0.000000 4.020030 2.379728 2.385564 2.377439 4.805191 4.595917 2.429882 6.792496 3.434703 4.008914 4.430361 1.408536 3.954260 0.000000 4.021080 4.315593 4.296138 4.789179 4.509714 4.374328 2.443398 6.510927 3.065129 3.235055 4.849479 1.400338 4.531934 2.413087 0.000000 2.723868 3.415783 3.482084 2.704947 5.776913 5.908058 3.707779 8.123762 4.657545 4.971982 5.371296 2.435453 4.549622 1.393223 2.788005 0.000000 8.749598 4.244726 4.202504 5.953731 4.172980 1.393926 2.818064 2.263097 2.501452 3.810672 4.485057 4.210857 5.589291 4.981921 5.155347 6.357999 0.000000 6.581552 6.638596 4.752799 5.978445 2.997313 5.640567 5.183768 7.142513 4.688374 3.554830 2.551244 4.886855 1.528692 5.049578 5.116254 5.383502 6.768413 0.000000 9.233591 5.900940 5.200139 7.196826 2.996449 1.379740 3.591596 1.309243 2.500491 2.932122 3.883554 4.833028 5.197730 5.871528 5.412729 7.141295 2.222090 5.977324 0.000000 5.218247 1.360176 1.357246 1.353275 5.072789 4.625623 2.858963 6.645809 3.789309 4.591776 4.385281 2.522598 4.110517 1.503735 3.796136 2.499953 4.696431 5.471160 5.921291 0.000000 2.731137 4.963884 4.994489 4.966368 5.536811 5.735133 3.714452 7.887084 4.390712 4.372812 5.727787 2.429815 5.068416 2.790261 1.389329 2.421657 6.491913 5.455275 6.766887 4.293817 0.000000 1.762913 4.587400 4.649766 4.093034 6.079417 6.369662 4.189122 8.587323 5.025727 5.106267 5.937741 2.790897 5.058338 2.399250 2.396727 1.388335 6.989809 5.566200 7.510137 3.773598 1.390156 0.000000 10.064874 5.514838 5.369558 7.207246 4.750592 2.193164 4.113775 1.392074 3.565586 4.623487 5.180214 5.512759 6.475408 6.321688 6.370528 7.698305 1.359251 7.562024 2.150952 5.989406 7.735359 8.302265 0.000000 5.722734 5.104787 3.986264 5.380986 2.083318 3.389244 2.654166 5.278740 2.141740 1.089530 2.696373 2.541353 2.676769 3.486644 2.577855 4.215900 4.619197 3.075656 4.001389 4.327044 3.504160 4.206757 5.573891 0.000000 7.243409 6.042576 5.107329 6.769500 2.024217 2.783066 3.177764 4.155614 2.143876 1.092026 3.324279 3.660499 3.950277 4.867266 3.610564 5.763412 4.159287 4.214154 2.862007 5.566287 4.748576 5.697614 4.778423 1.761719 0.000000 8.374193 6.081132 4.091449 6.020949 2.010625 4.192751 4.730081 5.124651 3.924846 3.292349 1.091903 5.178137 2.162236 5.468797 5.925820 6.379948 5.080218 2.825155 4.268224 5.291225 6.782135 6.967184 5.552424 3.658731 4.033834 0.000000 7.462242 4.350758 2.499504 4.593200 2.085884 3.039360 3.217824 4.476356 2.679525 2.710889 1.095607 3.795772 2.166496 4.032693 4.813332 5.143799 3.729998 3.495835 3.633557 3.698428 5.781212 5.903463 4.505876 3.097106 3.691046 1.771155 0.000000 5.316136 4.506306 2.782675 3.966114 2.847983 4.461060 3.388959 6.376233 3.317460 2.813245 2.162435 2.966381 1.093733 2.935951 3.567814 3.484169 5.372862 2.165941 5.255788 3.330216 4.039660 3.984167 6.425868 2.224955 3.805546 3.066095 2.469386 0.000000 6.621318 5.247022 3.139310 4.385028 3.393769 5.294400 4.696921 6.869894 4.481673 3.995694 2.113983 4.524612 1.095548 4.241532 5.292429 4.763451 6.064545 2.168386 5.905547 4.082953 5.728995 5.474642 6.944177 3.709186 4.984744 2.439056 2.450759 1.747837 0.000000 4.877280 5.046252 5.009878 5.759897 4.416791 4.144372 2.667834 6.113857 2.966714 3.024199 5.067715 2.144801 4.972800 3.393018 1.083206 3.871166 5.033560 5.419518 5.004472 4.663652 2.146260 3.381099 6.120353 2.559364 3.068628 6.098631 5.109079 4.146936 5.859196 0.000000 2.859759 3.631959 3.726653 2.338640 6.529567 6.726541 4.579599 8.910243 5.538318 5.869331 5.927141 3.415638 4.995981 2.152145 3.868907 1.080914 7.073342 5.852844 7.977653 2.701156 3.399690 2.148497 8.411737 5.126342 6.726061 6.862087 5.652912 4.013052 4.983069 4.952071 0.000000 8.314234 3.365418 3.761714 5.254850 4.753897 2.162996 2.620052 3.321716 2.803095 4.271563 4.846361 3.905175 5.749347 4.472658 4.980632 5.839929 1.075314 7.046032 3.245761 4.044167 6.234615 6.582624 2.232169 4.892307 4.761414 5.537788 3.967304 5.387204 6.119704 5.031895 6.476799 0.000000 6.525753 6.893591 5.195549 6.478602 2.729740 5.394202 5.008457 6.875058 4.407133 3.063826 2.843424 4.725879 2.177057 5.161387 4.711027 5.511483 6.644811 1.093559 5.637369 5.806686 5.099654 5.470475 7.408064 2.543841 3.496881 3.236834 3.827950 2.527170 3.082060 4.826932 6.142470 7.006225 0.000000 6.075060 6.935399 5.122824 5.973567 4.022388 6.517475 5.750914 8.146264 5.446253 4.384774 3.496823 5.206762 2.174182 5.166201 5.330164 5.217479 7.605322 1.093394 6.965768 5.667862 5.390611 5.320561 8.488981 3.703923 5.046522 3.805598 4.322732 2.507384 2.505974 5.759254 5.562154 7.777435 1.766665 0.000000 7.646204 7.406908 5.398941 6.751860 3.290735 6.102183 5.979861 7.330640 5.343660 4.180216 2.798814 5.843836 2.176937 6.013445 6.136853 6.412909 7.216010 1.094860 6.244662 6.277326 6.537820 6.653056 7.859279 3.917857 4.757607 2.632319 3.810806 3.080210 2.533876 6.372977 6.830724 7.586358 1.767861 1.770207 0.000000 9.278571 6.596846 5.680727 7.685375 2.594771 2.159659 4.055130 2.124379 2.823467 2.671038 3.762312 5.115079 5.033998 6.216817 5.494126 7.386296 3.252609 5.551070 1.076165 6.432625 6.787527 7.616713 3.199863 3.742984 2.335740 4.059219 3.822812 5.193354 5.847660 4.991665 8.260168 4.230353 5.084823 6.570141 5.747646 0.000000 2.875799 6.015124 6.051440 6.019219 6.150619 6.454989 4.588663 8.523862 5.137105 4.952696 6.493052 3.408773 5.816181 3.872745 2.148197 3.402394 7.284541 5.972081 7.375687 5.376251 1.082497 2.153819 8.470424 4.068144 5.131488 7.515971 6.656494 4.851094 6.543373 2.474609 4.293343 7.097742 5.478269 5.850644 7.039934 7.292435 0.000000 10.924405 6.011724 6.057952 7.798461 5.778958 3.248437 5.005528 2.161337 4.587702 5.694402 6.114279 6.396725 7.418063 7.115339 7.300451 8.499082 2.192282 8.554631 3.173898 6.647030 8.651266 9.167832 1.078321 6.630220 5.851733 6.417542 5.370209 7.377954 7.803676 7.074682 9.156379 2.748368 8.447607 9.476888 8.818573 4.184052 9.404073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524696 0.1526867 0.1408990 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= 1.07D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.47D-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= 1155 1151 1151 1152 1155 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21344338775 -1580.28887055223 -0.075427164480 -1580.28883691740 0.000033634831 -1580.28945701062 -0.000620093222 -1580.28949471146 -0.000037700844 -1580.28949828785 -0.000003576385 -1580.28949943717 -0.000001149320 -1580.28949947287 -0.000000035704 -1580.28949947997 -0.000000007097 -1580.28949948032 -0.000000000349 -1580.28949948029 0.000000000026 -1580.28949948039 -0.000000000096 -1580.28949948034 0.000000000045 -1580.28949948 13 1.574472868227e+03 -8.083779364285e+03 2.744826991071e+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. PT42257.700S Mon Dec 13 06:24:05 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2894995 RMSD=1.533e-09 Dipole=-1.1778149,1.6675853,-0.2834615 Quadrupole=-19.5401765,7.9372346,11.6029419,3.9403821,5.6430103,-4.3533653 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7857063978 1.9459566499 -0.2114643555 0 -1.0048030881 -2.730127766 0.4439711961 0 0.0179393015 -1.3331047371 1.7561440454 0 -2.0701641024 -1.8096355051 2.0948622265 0 2.7757387238 1.5881873191 0.5659824653 0 2.8048982938 -0.7931323632 -1.129755714 0 0.5285350104 -0.6213363199 -0.9821467316 0 4.9327953794 -1.3196705129 -1.5175096921 0 1.6480946277 -0.0196092732 -0.8984684677 0 1.8926751635 1.4385178448 -0.5363549334 0 2.281563995 1.0633165257 1.8212561319 0 -0.6967383202 0.0245303021 -0.7816455256 0 1.0000117342 1.7241330548 2.3179467309 0 -1.57194174 -0.4294316707 0.2242929759 0 -1.1288974399 1.054398517 -1.6263689771 0 -2.8202339681 0.162983403 0.4028499204 0 2.8623557234 -2.1830493856 -1.2184030782 0 1.1044832916 3.2457234697 2.4216134712 0 4.093125091 -0.335528464 -1.3161749405 0 -1.1608326339 -1.5623082872 1.1236262279 0 -2.3762616104 1.6435407106 -1.4613556555 0 -3.2069178437 1.1957533641 -0.4405573494 0 4.167810244 -2.4808771269 -1.4521799242 0 0.9352960082 1.9242910684 -0.3505433297 0 2.3622397624 1.9427561628 -1.3835697731 0 3.0992980764 1.2476387699 2.5209625745 0 2.144791621 -0.0202614086 1.7346182372 0 0.1578775254 1.4449590734 1.6783195045 0 0.7886655009 1.2889269039 3.3008774402 0 -0.4727559946 1.3904464211 -2.4200221668 0 -3.4794733993 -0.1781375109 1.1886068653 0 1.9867003935 -2.7951293602 -1.0963914682 0 1.2796244563 3.6970646499 1.4410586327 0 0.1834266947 3.6739590843 2.8263104153 0 1.9306279355 3.5397928318 3.0771489906 0 4.3450333701 0.7106774461 -1.3048806696 0 -2.6915613021 2.4438651876 -2.1185204332 0 4.6111836938 -3.4561848293 -1.5745336604