Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF311 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-2950860/Gau-18246.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950860/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF311/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 CONF311 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 1.7303 1.3417 1.3384 1.3349 1.3988 1.4144 1.3944 1.3811 1.3687 1.2645 1.391 1.2964 1.3768 1.5046 1.1002 1.0954 1.5132 1.0987 1.0987 1.3996 1.3922 1.5209 1.093 1.093 1.3883 1.4977 1.3828 1.0816 1.3832 1.0807 1.3531 1.0753 1.0897 1.0914 1.0913 1.0768 1.3848 1.0812 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 112.7143 125.847 127.544 106.5764 121.9865 105.6109 117.1681 116.1383 126.6935 108.2314 112.2125 111.8305 108.9106 109.2447 106.3479 109.1043 110.2654 110.1106 110.1721 110.226 106.9464 121.2872 119.7716 118.8046 111.2968 109.4158 109.4333 109.8353 109.7499 107.0108 120.4035 119.5091 120.0859 120.9862 119.3187 119.6935 119.5485 120.8479 119.6033 105.3582 122.368 132.261 111.0045 111.4682 111.529 107.494 107.4979 107.6448 111.7364 123.2782 124.9664 106.7279 106.7218 111.8107 106.8562 112.0695 112.2833 119.374 119.8617 120.7643 119.3848 119.7337 120.8815 110.7134 121.6794 127.6072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 179.4896 -60.3065 59.1063 178.1895 57.0644 -60.7158 13.8042 -166.1057 -163.8339 16.2562 -178.3659 2.7879 -0.3196 -179.1658 177.8778 -0.6026 -0.1248 -178.6053 -179.2248 0.6743 96.9078 -87.3936 0.5065 178.9563 -0.7209 179.1708 51.0725 -71.1747 173.0566 -128.8275 108.9252 -6.8435 178.6538 -59.7758 57.1789 -60.1642 61.4062 178.3609 57.6295 179.1999 -63.8454 176.2438 -4.1824 0.5047 -179.9216 -176.1988 3.3265 -0.3935 179.1317 179.4387 -60.7593 59.591 58.1128 177.9149 -61.7348 -59.2712 60.5309 -179.1189 -0.3358 179.475 -179.9071 -0.0963 -59.6253 60.162 -179.5535 119.9498 -120.2629 0.0216 0.1124 -179.8239 -179.411 0.6526 -179.8508 0.0474 0.3361 -179.7658 0.6418 -179.2419 179.325 -0.5587 179.9626 0.0648 -0.1016 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2137.6790312411 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= 1.48D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.79D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00474 0.00563 0.00614 0.00840 0.01008 0.01489 0.01644 0.01856 0.01975 0.02042 0.02116 0.02245 0.02262 0.02273 0.02294 0.02300 0.02304 0.02311 0.02418 0.02527 0.02586 0.02886 0.03761 0.03835 0.04993 0.05037 0.05448 0.05526 0.05583 0.05614 0.06886 0.07568 0.08234 0.10564 0.10934 0.11294 0.11428 0.12103 0.13718 0.14061 0.15566 0.15993 0.15997 0.15999 0.16000 0.16005 0.16027 0.16044 0.16069 0.19699 0.21961 0.22112 0.22295 0.22448 0.23338 0.24013 0.24202 0.24696 0.24934 0.24981 0.24999 0.25003 0.25018 0.25139 0.25881 0.27418 0.28057 0.29417 0.29561 0.30523 0.31559 0.32920 0.33630 0.33736 0.33835 0.33981 0.34405 0.34482 0.34534 0.34659 0.34792 0.35050 0.35804 0.35856 0.35926 0.36278 0.36488 0.36592 0.39649 0.43363 0.43883 0.44372 0.45437 0.46423 0.46769 0.47309 0.47452 0.48023 0.48430 0.50280 0.51095 0.53776 0.56102 0.57190 0.58397 0.65257 0.83476 -2.58511833e-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 3.33192 2.57070 2.56827 2.55463 2.68290 2.71635 2.66232 2.63419 2.60898 2.40485 2.65384 2.47295 2.63126 2.85621 2.07694 2.06540 2.86755 2.07593 2.07531 2.65852 2.64403 2.89154 2.06913 2.06904 2.63540 2.83988 2.62526 2.04654 2.62166 2.04288 2.56825 2.03199 2.06536 2.06825 2.06828 2.03424 2.62810 2.04570 2.03773 1.95983 2.20508 2.21923 1.85844 2.12627 1.84190 2.05031 2.02180 2.21108 1.89797 1.93816 1.93651 1.89746 1.90987 1.88338 1.89610 1.90314 1.90870 1.93441 1.93501 1.88617 2.11413 2.09596 2.07007 1.94715 1.89823 1.90034 1.92235 1.92226 1.87171 2.10659 2.09254 2.08395 2.11245 2.07550 2.09523 2.08006 2.10090 2.10222 1.84302 2.12663 2.31346 1.93484 1.94041 1.94012 1.88184 1.88181 1.88236 1.94963 2.14009 2.19344 1.85121 1.85633 1.96143 1.85536 1.96359 1.96718 2.08052 2.09777 2.10489 2.08005 2.08652 2.11662 1.93175 2.12132 2.23011 -2.98233 -0.89521 1.19943 -3.13501 1.03815 -1.02088 0.18942 -2.95257 -2.91623 0.22496 -3.11451 0.03874 -0.00279 -3.13272 3.10983 -0.02505 -0.00158 -3.13646 -3.14067 0.00137 1.77399 -1.45225 0.00514 3.13978 -0.00701 3.13076 0.96333 -1.14898 3.08114 -2.17871 1.99217 -0.06089 -3.13186 -1.00802 1.02618 -1.04121 1.08263 3.11683 1.05346 -3.10589 -1.07169 3.07087 -0.08595 0.01270 3.13906 -3.06965 0.07583 -0.01059 3.13489 3.14119 -1.04892 1.04835 1.03137 3.12444 -1.06147 -1.02958 1.06350 -3.12242 -0.00863 3.12923 -3.13507 0.00280 -1.00369 1.08446 -3.10105 2.12287 -2.07216 0.02551 0.00443 -3.13361 -3.14109 0.00405 -3.14020 0.00226 0.00512 -3.13561 0.00604 -3.13143 3.13418 -0.00329 -3.14088 -0.00015 -0.00285 3.13788 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00035 -0.00034 -0.00038 0.00016 0.00016 0.00016 -0.00020 -0.00013 -0.00015 -0.00008 -0.00019 -0.00007 -0.00023 -0.00010 0.00015 0.00007 0.00019 0.00011 0.00013 0.00005 -0.00017 -0.00021 -0.00007 0.00001 -0.00008 0.00001 -0.00008 -0.00010 -0.00008 -0.00001 -0.00002 -0.00000 0.00007 0.00007 0.00008 0.00004 0.00004 0.00005 0.00010 0.00010 0.00011 0.00004 0.00016 0.00008 0.00020 -0.00005 -0.00001 -0.00009 -0.00005 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00014 -0.00013 -0.00009 -0.00008 -0.00010 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00019 0.00010 0.00005 -0.00004 0.00002 0.00005 0.00002 0.00005 3.33196 2.57068 2.56826 2.55460 2.68291 2.71643 2.66230 2.63421 2.60898 2.40486 2.65387 2.47293 2.63127 2.85621 2.07695 2.06541 2.86753 2.07592 2.07530 2.65850 2.64403 2.89154 2.06913 2.06903 2.63543 2.83987 2.62527 2.04654 2.62164 2.04288 2.56824 2.03198 2.06536 2.06825 2.06828 2.03425 2.62809 2.04570 2.03773 1.95979 2.20507 2.21925 1.85844 2.12630 1.84192 2.05032 2.02180 2.21107 1.89802 1.93815 1.93649 1.89745 1.90988 1.88337 1.89611 1.90310 1.90867 1.93443 1.93503 1.88620 2.11416 2.09591 2.07009 1.94716 1.89824 1.90034 1.92233 1.92225 1.87172 2.10657 2.09257 2.08395 2.11245 2.07549 2.09524 2.08006 2.10091 2.10221 1.84302 2.12663 2.31345 1.93485 1.94042 1.94012 1.88183 1.88180 1.88237 1.94963 2.14009 2.19344 1.85123 1.85633 1.96143 1.85538 1.96355 1.96717 2.08050 2.09778 2.10490 2.08004 2.08651 2.11663 1.93174 2.12131 2.23013 -2.98268 -0.89555 1.19905 -3.13485 1.03830 -1.02072 0.18922 -2.95270 -2.91639 0.22488 -3.11470 0.03867 -0.00301 -3.13282 3.10998 -0.02498 -0.00139 -3.13635 -3.14054 0.00142 1.77382 -1.45247 0.00507 3.13978 -0.00709 3.13077 0.96324 -1.14908 3.08106 -2.17871 1.99215 -0.06089 -3.13178 -1.00795 1.02626 -1.04117 1.08267 3.11688 1.05356 -3.10579 -1.07158 3.07091 -0.08580 0.01279 3.13927 -3.06970 0.07582 -0.01068 3.13484 3.14119 -1.04893 1.04836 1.03136 3.12443 -1.06147 -1.02957 1.06350 -3.12240 -0.00865 3.12922 -3.13521 0.00266 -1.00378 1.08438 -3.10115 2.12290 -2.07213 0.02553 0.00445 -3.13359 -3.14111 0.00403 -3.14022 0.00221 0.00510 -3.13566 0.00623 -3.13134 3.13424 -0.00333 -3.14086 -0.00010 -0.00283 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001081 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.235271e-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 1.7632 1.3604 1.3591 1.3519 1.4197 1.4374 1.4088 1.394 1.3806 1.2726 1.4044 1.3086 1.3924 1.5114 1.0991 1.093 1.5174 1.0985 1.0982 1.4068 1.3992 1.5301 1.0949 1.0949 1.3946 1.5028 1.3892 1.083 1.3873 1.081 1.3591 1.0753 1.0929 1.0945 1.0945 1.0765 1.3907 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 38 112.2898 126.3419 127.1523 106.481 121.8266 105.5332 117.4739 115.8405 126.6856 108.7458 111.0484 110.9538 108.7163 109.4277 107.9099 108.6387 109.0416 109.3607 110.8338 110.8681 108.0693 121.1308 120.0896 118.6063 111.5634 108.7608 108.8812 110.1424 110.1373 107.2413 120.699 119.8939 119.4015 121.0343 118.9173 120.0481 119.1785 120.3728 120.4484 105.5971 121.847 132.5516 110.8584 111.1773 111.1606 107.8216 107.8197 107.8514 111.7058 122.618 125.675 106.0663 106.3596 112.3816 106.3043 112.5054 112.711 119.2052 120.1934 120.6012 119.1782 119.5487 121.2732 110.6813 121.5425 127.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -170.8748 -51.2917 68.722 -179.6226 59.4814 -58.4923 10.8531 -169.1696 -167.0879 12.8894 -178.4485 2.2197 -0.1598 -179.4916 178.1802 -1.4353 -0.0903 -179.7058 -179.9471 0.0783 101.6422 -83.2081 0.2945 179.8959 -0.4018 179.3792 55.1945 -65.8317 176.5365 -124.8306 114.1432 -3.4886 -179.4422 -57.7553 58.7959 -59.6569 62.0301 178.5813 60.3586 -177.9544 -61.4032 175.9478 -4.9248 0.7277 179.8552 -175.8781 4.3447 -0.6068 179.616 179.9769 -60.0986 60.0659 59.093 179.0175 -60.818 -58.9904 60.9341 -178.9014 -0.4946 179.2919 -179.6263 0.1602 -57.5073 62.1351 -177.6773 121.6314 -118.7261 1.4614 0.2539 -179.5428 -179.9714 0.2319 -179.9201 0.1293 0.2935 -179.6571 0.346 -179.4179 179.5755 -0.1884 -179.959 -0.0085 -0.1631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0392745508 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 6.042605 0.000000 6.045756 2.150632 0.000000 5.155077 2.147779 2.146934 0.000000 7.547342 3.171399 4.855058 5.237737 0.000000 8.043728 3.835685 4.241106 5.686930 2.788869 0.000000 5.898192 2.937754 2.885087 4.185372 3.429387 2.270163 0.000000 10.232433 5.699739 6.111089 7.641413 4.060296 2.206386 4.447760 0.000000 6.695669 3.031231 3.647708 4.776045 2.353141 1.394392 1.264547 3.551790 0.000000 6.606164 3.247917 4.560539 5.094767 1.398780 2.461026 2.477232 4.197586 1.504599 0.000000 7.892855 4.077748 6.000187 5.979267 1.414359 4.138832 4.667428 5.143730 3.648075 2.341974 0.000000 4.509124 2.951838 2.958794 3.643084 3.965449 3.580117 1.390994 5.777834 2.323246 2.900589 4.947384 0.000000 9.117475 4.674974 6.667546 6.573597 2.385600 4.926721 5.775859 5.497924 4.729999 3.660399 1.513192 6.172944 0.000000 3.985237 2.353000 2.353846 2.353995 4.388179 4.475123 2.432247 6.661784 3.265084 3.649461 5.247493 1.399597 6.308400 0.000000 3.983007 4.255829 4.261185 4.756546 4.765754 4.411467 2.407522 6.509672 3.172854 3.484023 5.556934 1.392182 6.938329 2.403061 0.000000 2.693723 3.425896 3.428471 2.700052 5.437785 5.799118 3.696715 7.997633 4.519878 4.667080 6.065324 2.419306 7.160026 1.388318 2.773104 0.000000 8.671562 4.340711 4.136794 5.948204 4.018217 1.381124 2.793663 2.245998 2.471325 3.771979 5.401310 4.177018 6.022161 4.968624 5.087813 6.332900 0.000000 9.762991 5.904512 7.986279 7.617861 3.738176 6.368142 7.100715 6.866379 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5.965550 1.075281 8.280652 3.246852 4.337377 6.186435 6.619307 2.231542 4.750165 4.892809 6.360189 6.646106 6.483164 6.771482 4.876468 6.654794 0.000000 10.831117 6.803583 8.895693 8.528155 4.568782 7.084722 7.985734 7.308080 6.942924 5.803695 3.471719 8.302695 2.174110 8.406005 8.943951 9.111595 8.170153 1.092944 6.538928 8.081888 9.611384 9.679941 8.260769 5.980411 6.089007 3.778334 3.783010 2.508870 2.508124 9.108513 9.399203 8.887052 0.000000 9.448648 6.312291 8.442772 7.874748 4.104905 6.883910 7.357260 7.554765 6.417198 5.071754 2.786322 7.417517 2.179257 7.512099 7.871088 8.029267 8.120485 1.094471 6.545590 7.446887 8.367657 8.433955 8.448408 5.219691 5.087547 3.139364 2.599009 3.081877 2.525907 8.071083 8.341469 8.753064 1.767652 0.000000 10.428696 6.941315 8.946593 8.785717 4.098754 6.509815 7.474118 6.706462 6.348244 5.069311 2.785821 7.806677 2.179059 8.173426 8.228595 8.887960 7.730816 1.094485 5.839129 8.132034 8.938410 9.239099 7.802436 4.941990 5.408014 2.591731 3.147620 2.525035 3.081640 8.214826 9.354914 8.531279 1.767642 1.769232 0.000000 9.246524 5.192735 6.254739 7.281021 2.562049 2.160350 4.052829 2.124708 2.820130 2.663053 3.209872 5.095291 3.943856 6.034558 5.633089 7.227351 3.253464 5.075314 1.076476 6.078911 6.891158 7.585155 3.200554 2.361910 3.741454 2.861207 4.122454 3.489505 4.578209 5.283627 8.023831 4.231540 5.790878 5.736925 4.909371 0.000000 2.875085 6.023289 6.034830 6.021289 6.461816 6.521940 4.574780 8.581334 5.249179 5.212130 7.006834 3.406648 8.398332 3.871871 2.148143 3.401479 7.251343 9.247880 7.490206 5.374615 1.082538 2.153789 8.448191 5.357064 4.407073 7.186001 6.469359 8.977918 8.424232 2.475940 4.292739 7.003064 10.245550 8.913646 9.441562 7.481955 0.000000 10.945269 6.309781 6.098535 7.974284 5.725958 3.248205 5.016198 2.161593 4.586349 5.691050 6.902612 6.415470 7.288484 7.195240 7.258335 8.571349 2.192093 8.656124 3.173890 6.799363 8.619553 9.187967 1.078322 5.846811 6.630749 6.912871 7.764095 6.596629 7.485803 6.980685 9.262119 2.747432 9.097057 9.402225 8.708254 4.184663 9.340942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966949 0.1386554 0.1215847 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.8130960048 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 -0.0387344889 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 2117.7609361900 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 -0.0389421366 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 2114.7845527479 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 -0.0388002272 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 2115.7217700518 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 -0.0388514618 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 2115.7389046885 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 -0.0388822855 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 2114.9931731917 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 -0.0388628346 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 2114.6645671238 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 -0.0388518421 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 2114.0340356216 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 -0.0388379247 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 2113.9276122929 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 -0.0388412535 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 2113.9789019602 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 -0.0388506320 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 2114.1385257657 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 -0.0388560383 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 2114.2625025495 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 -0.0388573541 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.90D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69411380187 -1579.89190041332 -0.197786611449 -1580.16790228600 -0.276001872683 -1580.19118397910 -0.023281693102 -1580.20212430400 -0.010940324891 -1580.20260901327 -0.000484709274 -1580.20266285373 -0.000053840461 -1580.20266963521 -0.000006781475 -1580.20266991812 -0.000000282917 -1580.20266998302 -0.000000064894 -1580.20266998768 -0.000000004660 -1580.20266998832 -0.000000000643 -1580.20266998819 0.000000000135 -1580.20266998826 -0.000000000071 -1580.20266998829 -0.000000000032 -1580.20266999 15 1.575506053356e+03 -7.991875230383e+03 2.698516502024e+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. 9.57017278e-01 1.53166870e+00 -1.85281447e+00 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 -0.013847100 0.005767161 -0.000324778 0.014175829 0.007401683 -0.003538499 0.004554229 -0.016325706 -0.001281841 -0.008473461 0.002030259 -0.013300305 0.005505288 -0.004148673 -0.006895937 -0.001526211 0.001250399 -0.000398915 -0.002801996 -0.009040521 0.000635606 0.015742185 -0.002079558 0.002237107 0.000481898 0.006077941 0.001562222 -0.009395561 -0.001083194 0.009102399 0.001226189 0.012002078 -0.000870654 -0.001805961 0.001508019 0.000777960 0.001426460 -0.000957857 -0.001530624 -0.001683841 -0.000187042 0.000585180 0.000430139 -0.000639166 0.004846261 -0.002962956 0.000905467 -0.004715225 -0.004621311 -0.009105929 -0.003191802 0.000974999 0.003631409 -0.001040442 0.000956804 0.015943093 0.004496207 -0.008234963 0.005572857 0.011061460 -0.001035419 0.001074943 0.005113594 0.007045006 -0.002870649 -0.000263534 0.002822396 -0.012987580 -0.001787294 0.002377791 -0.000008600 -0.000165484 0.000359581 -0.000535026 -0.001546733 0.000549608 -0.001378287 0.001304391 -0.001347267 -0.000989586 -0.000385390 0.000676797 -0.001280520 0.001015708 -0.001189120 -0.001259721 -0.000673397 0.001223003 -0.000060483 0.000429139 0.000790428 -0.000514493 -0.001155337 -0.000196576 0.000492372 0.000070705 0.001597266 0.000249365 -0.001711353 -0.002117768 0.000650001 -0.000415636 0.000664128 0.000618707 0.002145685 -0.001644400 0.000344365 -0.000725049 -0.000866155 0.000493821 0.000681106 0.000170044 -0.000561350 -0.000146500 0.016325706 0.004999879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20654856615 -1580.20657985860 -0.000031292445 -1580.20657990430 -0.000000045700 -1580.20658023111 -0.000000326809 -1580.20658023481 -0.000000003702 -1580.20658023722 -0.000000002412 -1580.20658023733 -0.000000000110 -1580.20658023762 -0.000000000286 -1580.20658023755 0.000000000066 -1580.20658024 9 1.574843059104e+03 -7.944630453711e+03 2.675346762744e+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) PT106278.400S Mon Dec 13 01:47:25 2021 7.74516678e-01 1.69374933e+00 -2.00672832e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2065802 6.334E-9 8.922E-6 -16.6033929,9.6985792,6.9048138,9.2917531,-3.7159413,2.0586815 C01 [X(C15H15Cl1F3N3O1)] -0.8425316 2.0785611 1.570142 -0.000006647 0.000005037 0.000010725 -0.000017270 -0.000003413 0.000006009 -0.000009186 0.000004541 0.000009114 0.000007342 -0.000000574 0.000026230 -0.000002913 -0.000026385 0.000002792 -0.000004876 0.000016885 -0.000008866 -0.000000155 -0.000005305 0.000004117 -0.000007142 0.000007964 -0.000003370 0.000019718 -0.000008065 0.000005697 0.000004497 -0.000001442 -0.000007573 0.000008707 0.000038033 -0.000006842 -0.000017110 0.000007888 -0.000015789 -0.000008643 -0.000005299 0.000002323 0.000011486 -0.000001989 0.000011788 0.000006396 -0.000004797 0.000009426 -0.000009803 0.000004621 0.000014455 -0.000004496 -0.000005364 0.000008116 -0.000002635 -0.000003828 -0.000003123 0.000007913 -0.000007806 -0.000004920 0.000003191 -0.000002308 -0.000034245 -0.000002443 0.000004661 0.000013443 0.000009349 -0.000003157 -0.000000919 0.000003582 -0.000009810 -0.000015847 0.000002204 0.000002199 0.000000225 0.000001248 0.000003676 0.000001895 0.000001228 -0.000004821 -0.000006896 -0.000000839 -0.000005184 -0.000001066 -0.000000918 -0.000000686 -0.000006458 -0.000002955 0.000001691 -0.000003103 0.000005190 -0.000000382 0.000002685 -0.000003215 0.000002658 0.000008859 0.000001392 -0.000001495 0.000000618 -0.000002320 0.000000882 -0.000006605 -0.000001466 0.000001569 -0.000004726 0.000001798 -0.000000366 -0.000006044 0.000002434 -0.000000189 -0.000002513 0.000005557 0.000000662 0.000007264 0.000001800 -0.000000303 -0.000006876 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-DEPAZ16 PAULAPLA Optimization triflumizole_E CONF311 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 CONF311 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/CONF311/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 1.7632 1.3604 1.3591 1.3519 1.4197 1.4374 1.4088 1.394 1.3806 1.2726 1.4044 1.3086 1.3924 1.5114 1.0991 1.093 1.5174 1.0985 1.0982 1.4068 1.3992 1.5301 1.0949 1.0949 1.3946 1.5028 1.3892 1.083 1.3873 1.081 1.3591 1.0753 1.0929 1.0945 1.0945 1.0765 1.3907 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 38 112.2898 126.3419 127.1523 106.481 121.8266 105.5332 117.4739 115.8405 126.6856 108.7458 111.0484 110.9538 108.7163 109.4277 107.9099 108.6387 109.0416 109.3607 110.8338 110.8681 108.0693 121.1308 120.0896 118.6063 111.5634 108.7608 108.8812 110.1424 110.1373 107.2413 120.699 119.8939 119.4015 121.0343 118.9173 120.0481 119.1785 120.3728 120.4484 105.5971 121.847 132.5516 110.8584 111.1773 111.1606 107.8216 107.8197 107.8514 111.7058 122.618 125.675 106.0663 106.3596 112.3816 106.3043 112.5054 112.711 119.2052 120.1934 120.6012 119.1782 119.5487 121.2732 110.6813 121.5425 127.7758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -170.8748 -51.2917 68.722 -179.6226 59.4814 -58.4923 10.8531 -169.1696 -167.0879 12.8894 -178.4485 2.2197 -0.1598 -179.4916 178.1802 -1.4353 -0.0903 -179.7058 -179.9471 0.0783 101.6422 -83.2081 0.2945 179.8959 -0.4018 179.3792 55.1945 -65.8317 176.5365 -124.8306 114.1432 -3.4886 -179.4422 -57.7553 58.7959 -59.6569 62.0301 178.5813 60.3586 -177.9544 -61.4032 175.9478 -4.9248 0.7277 179.8552 -175.8781 4.3447 -0.6068 179.616 179.9769 -60.0986 60.0659 59.093 179.0175 -60.818 -58.9904 60.9341 -178.9014 -0.4946 179.2919 -179.6263 0.1602 -57.5073 62.1351 -177.6773 121.6314 -118.7261 1.4614 0.2539 -179.5428 -179.9714 0.2319 -179.9201 0.1293 0.2935 -179.6571 0.346 -179.4179 179.5755 -0.1884 -179.959 -0.0085 -0.1631 179.7873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00207 0.00228 0.00296 0.00390 0.00536 0.00599 0.00692 0.01118 0.01212 0.01645 0.01703 0.01785 0.01941 0.02064 0.02283 0.02574 0.02632 0.02687 0.02783 0.03017 0.03445 0.03609 0.03830 0.04490 0.04515 0.04552 0.04783 0.05182 0.05884 0.05917 0.06179 0.06774 0.07454 0.09755 0.09978 0.10325 0.10622 0.10701 0.11219 0.11277 0.11923 0.11939 0.12023 0.12082 0.12460 0.13572 0.13677 0.14020 0.15467 0.15896 0.16605 0.17891 0.18188 0.18769 0.19184 0.19454 0.20258 0.21244 0.22094 0.22668 0.23051 0.23505 0.23731 0.23867 0.23915 0.24377 0.25215 0.27064 0.28410 0.28860 0.29925 0.31171 0.31232 0.31362 0.31580 0.32180 0.32317 0.32553 0.32944 0.33155 0.33197 0.33558 0.34123 0.34217 0.35074 0.35975 0.36158 0.36435 0.36656 0.37147 0.37754 0.38209 0.38509 0.39125 0.39409 0.40014 0.42005 0.43747 0.44796 0.45751 0.46567 0.46900 0.47990 0.50367 0.50982 0.57813 0.86153 Angle between quadratic step and forces= 74.93 degrees. 1 2 0.00054369 0.00000013 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33192 2.57070 2.56827 2.55463 2.68290 2.71635 2.66232 2.63419 2.60898 2.40485 2.65384 2.47295 2.63126 2.85621 2.07694 2.06540 2.86755 2.07593 2.07531 2.65852 2.64403 2.89154 2.06913 2.06904 2.63540 2.83988 2.62526 2.04654 2.62166 2.04288 2.56825 2.03199 2.06536 2.06825 2.06828 2.03424 2.62810 2.04570 2.03773 1.95983 2.20508 2.21923 1.85844 2.12627 1.84190 2.05031 2.02180 2.21108 1.89797 1.93816 1.93651 1.89746 1.90987 1.88338 1.89610 1.90314 1.90870 1.93441 1.93501 1.88617 2.11413 2.09596 2.07007 1.94715 1.89823 1.90034 1.92235 1.92226 1.87171 2.10659 2.09254 2.08395 2.11245 2.07550 2.09523 2.08006 2.10090 2.10222 1.84302 2.12663 2.31346 1.93484 1.94041 1.94012 1.88184 1.88181 1.88236 1.94963 2.14009 2.19344 1.85121 1.85633 1.96143 1.85536 1.96359 1.96718 2.08052 2.09777 2.10489 2.08005 2.08652 2.11662 1.93175 2.12132 2.23011 -2.98233 -0.89521 1.19943 -3.13501 1.03815 -1.02088 0.18942 -2.95257 -2.91623 0.22496 -3.11451 0.03874 -0.00279 -3.13272 3.10983 -0.02505 -0.00158 -3.13646 -3.14067 0.00137 1.77399 -1.45225 0.00514 3.13978 -0.00701 3.13076 0.96333 -1.14898 3.08114 -2.17871 1.99217 -0.06089 -3.13186 -1.00802 1.02618 -1.04121 1.08263 3.11683 1.05346 -3.10589 -1.07169 3.07087 -0.08595 0.01270 3.13906 -3.06965 0.07583 -0.01059 3.13489 3.14119 -1.04892 1.04835 1.03137 3.12444 -1.06147 -1.02958 1.06350 -3.12242 -0.00863 3.12923 -3.13507 0.00280 -1.00369 1.08446 -3.10105 2.12287 -2.07216 0.02551 0.00443 -3.13361 -3.14109 0.00405 -3.14020 0.00226 0.00512 -3.13561 0.00604 -3.13143 3.13418 -0.00329 -3.14088 -0.00015 -0.00285 3.13788 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00000 0.00002 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00060 -0.00055 -0.00060 0.00037 0.00038 0.00039 -0.00038 -0.00033 -0.00051 -0.00046 -0.00020 -0.00018 -0.00009 -0.00007 0.00017 0.00019 0.00007 0.00009 -0.00006 -0.00011 0.00013 0.00008 -0.00001 -0.00003 -0.00005 0.00001 0.00023 0.00020 0.00022 0.00029 0.00025 0.00027 0.00030 0.00028 0.00031 0.00025 0.00022 0.00025 0.00035 0.00033 0.00035 0.00003 0.00014 0.00008 0.00020 -0.00003 -0.00001 -0.00008 -0.00006 0.00006 0.00005 0.00008 0.00007 0.00005 0.00008 0.00008 0.00007 0.00010 -0.00002 -0.00003 -0.00013 -0.00014 0.00004 0.00004 0.00002 0.00015 0.00015 0.00013 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00009 0.00002 0.00007 -0.00000 0.00003 0.00005 0.00003 0.00005 0.00004 -0.00005 0.00000 -0.00008 0.00000 0.00013 -0.00003 0.00003 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00007 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00006 -0.00006 0.00002 0.00004 0.00005 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00000 0.00002 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00060 -0.00055 -0.00060 0.00037 0.00038 0.00039 -0.00038 -0.00033 -0.00051 -0.00046 -0.00020 -0.00018 -0.00009 -0.00007 0.00017 0.00019 0.00007 0.00009 -0.00006 -0.00011 0.00013 0.00008 -0.00001 -0.00003 -0.00005 0.00001 0.00023 0.00020 0.00022 0.00029 0.00025 0.00027 0.00030 0.00028 0.00031 0.00025 0.00022 0.00025 0.00035 0.00033 0.00035 0.00003 0.00014 0.00008 0.00020 -0.00003 -0.00001 -0.00008 -0.00006 0.00006 0.00005 0.00008 0.00007 0.00005 0.00008 0.00008 0.00007 0.00010 -0.00002 -0.00003 -0.00013 -0.00014 0.00004 0.00004 0.00002 0.00015 0.00015 0.00013 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00009 0.00002 0.00007 -0.00000 0.00003 0.00005 0.00003 0.00005 3.33196 2.57065 2.56827 2.55456 2.68290 2.71648 2.66228 2.63422 2.60899 2.40487 2.65387 2.47292 2.63128 2.85624 2.07695 2.06541 2.86751 2.07591 2.07530 2.65848 2.64404 2.89155 2.06913 2.06903 2.63543 2.83991 2.62527 2.04654 2.62164 2.04288 2.56825 2.03198 2.06537 2.06825 2.06828 2.03424 2.62811 2.04570 2.03773 1.95976 2.20508 2.21925 1.85843 2.12630 1.84191 2.05032 2.02180 2.21106 1.89800 1.93816 1.93649 1.89748 1.90987 1.88336 1.89610 1.90308 1.90865 1.93444 1.93505 1.88621 2.11417 2.09590 2.07009 1.94715 1.89824 1.90036 1.92232 1.92224 1.87172 2.10657 2.09257 2.08395 2.11245 2.07548 2.09525 2.08007 2.10090 2.10221 1.84302 2.12665 2.31344 1.93484 1.94043 1.94012 1.88182 1.88179 1.88237 1.94964 2.14008 2.19344 1.85124 1.85635 1.96143 1.85538 1.96352 1.96717 2.08049 2.09778 2.10490 2.08005 2.08651 2.11663 1.93174 2.12131 2.23013 -2.98293 -0.89576 1.19883 -3.13463 1.03852 -1.02050 0.18904 -2.95290 -2.91674 0.22451 -3.11471 0.03856 -0.00288 -3.13279 3.11000 -0.02486 -0.00151 -3.13637 -3.14073 0.00125 1.77412 -1.45218 0.00513 3.13974 -0.00706 3.13077 0.96356 -1.14878 3.08136 -2.17842 1.99243 -0.06061 -3.13155 -1.00774 1.02649 -1.04096 1.08285 3.11708 1.05381 -3.10556 -1.07134 3.07090 -0.08581 0.01279 3.13926 -3.06969 0.07582 -0.01067 3.13483 3.14125 -1.04887 1.04843 1.03143 3.12450 -1.06139 -1.02949 1.06357 -3.12232 -0.00865 3.12920 -3.13520 0.00265 -1.00365 1.08450 -3.10104 2.12302 -2.07201 0.02563 0.00445 -3.13360 -3.14110 0.00404 -3.14022 0.00221 0.00511 -3.13565 0.00613 -3.13141 3.13425 -0.00329 -3.14085 -0.00010 -0.00282 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002238 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.614138e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.2625025495 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 -0.0388573541 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.108686 0.000000 6.086744 2.172773 0.000000 5.183791 2.171183 2.169366 0.000000 7.561217 3.293561 5.012441 5.347699 0.000000 8.120807 3.907457 4.370937 5.793334 2.852138 0.000000 5.954530 2.945021 2.943329 4.225482 3.443551 2.293157 0.000000 10.328441 5.775537 6.256126 7.761924 4.134433 2.225980 4.495712 0.000000 6.757065 3.110164 3.768599 4.872243 2.383132 1.408837 1.272590 3.583561 0.000000 6.665914 3.408179 4.720679 5.240785 1.419732 2.474981 2.490415 4.215564 1.511443 0.000000 8.049647 4.392156 6.295091 6.298180 1.437430 4.147822 4.730918 5.087859 3.685418 2.372748 0.000000 4.552372 2.971611 3.008918 3.675929 3.961558 3.614039 1.404351 5.833986 2.340215 2.916207 5.034995 0.000000 9.172443 4.883100 6.905646 6.787714 2.400640 4.982370 5.818162 5.533825 4.772988 3.691436 1.517444 6.208065 0.000000 4.020912 2.380300 2.380969 2.377944 4.431031 4.535828 2.448303 6.739591 3.316672 3.729620 5.443300 1.406826 6.416045 0.000000 4.021900 4.285117 4.312710 4.789644 4.720975 4.430042 2.429007 6.553964 3.168026 3.446827 5.568070 1.399158 6.912549 2.412814 0.000000 2.723694 3.461326 3.442433 2.709741 5.469448 5.862510 3.721830 8.078769 4.571875 4.743283 6.267154 2.434607 7.258745 1.394594 2.788901 0.000000 8.768766 4.403048 4.269586 6.066152 4.106010 1.393955 2.830031 2.263289 2.501100 3.805915 5.446640 4.229624 6.117159 5.041041 5.131809 6.410095 0.000000 9.969182 6.249892 8.332462 8.011684 3.768837 6.384099 7.180844 6.786352 6.132957 4.890695 2.520057 7.448127 1.530135 7.641903 7.995489 8.330383 7.566696 0.000000 9.218372 4.908352 5.653116 6.944034 2.948515 1.380612 3.593758 1.308628 2.498057 2.925965 3.934626 4.825156 4.607890 5.761175 5.499845 7.048320 2.222873 5.886438 0.000000 5.220645 1.360354 1.359068 1.351853 4.372117 4.494493 2.885618 6.531037 3.563293 4.104801 5.487209 2.518918 6.147053 1.502798 3.793638 2.502210 4.801136 7.473654 5.696578 0.000000 2.731570 4.970253 4.979680 4.968237 5.705754 5.776611 3.705152 7.919660 4.461248 4.521346 6.375225 2.427303 7.701590 2.789336 1.389228 2.421146 6.477239 8.656664 6.831690 4.292092 0.000000 1.763174 4.623282 4.613610 4.096895 6.017268 6.367903 4.191584 8.580780 5.018206 5.060915 6.680328 2.789201 7.847824 2.399178 2.397815 1.387321 7.008538 8.803364 7.494880 3.773837 1.390729 0.000000 10.077407 5.499857 5.512092 7.276511 4.695125 2.192917 4.122943 1.392404 3.563888 4.619240 5.883053 5.526049 6.370198 6.358200 6.356513 7.731942 1.359058 7.748079 2.151099 6.051450 7.725758 8.314445 0.000000 7.169612 4.502991 5.693277 6.294168 2.084332 2.784228 3.143482 4.161128 2.135065 1.099071 2.585126 3.596744 4.001787 4.605226 3.777136 5.529238 4.152372 5.002397 2.873788 5.137510 4.856550 5.621362 4.775338 0.000000 5.674357 3.265380 4.624260 4.778086 2.078472 3.387420 2.636016 5.278678 2.139618 1.092965 2.715743 2.487496 4.075460 3.137405 2.862316 3.923369 4.618654 5.139175 4.001181 3.766794 3.705251 4.149577 5.573921 1.772384 0.000000 8.553444 5.278466 7.029562 7.210644 2.074450 4.260177 5.083528 4.922377 3.946452 2.620613 1.098536 5.472884 2.166831 6.100494 5.815770 6.929332 5.603244 2.776052 3.790739 6.298056 6.677993 7.178712 5.893877 2.351291 3.105737 0.000000 7.316408 4.404270 6.362382 6.052762 2.078201 4.806103 4.899916 6.024886 4.047899 2.617655 1.098207 4.890514 2.167013 5.167614 5.288821 5.773922 6.122692 2.782009 4.805435 5.369977 5.883044 6.096656 6.720867 2.887386 2.496340 1.777983 0.000000 9.909698 5.180641 7.050420 7.215433 2.616759 4.694220 5.931623 4.838836 4.802588 3.952730 2.137817 6.550160 1.094937 6.856813 7.328667 7.843102 5.710220 2.166579 4.104100 6.482490 8.258490 8.479210 5.752424 4.196066 4.576772 2.497895 3.060314 0.000000 8.877364 4.304825 6.401459 6.077760 2.626902 5.199246 5.784824 5.955677 4.893670 3.956747 2.139325 6.083612 1.094886 6.056932 6.927354 6.859187 6.226009 2.166476 5.056178 5.602543 7.640471 7.598175 6.599298 4.519782 4.195711 3.061491 2.495910 1.763043 0.000000 4.878444 4.999819 5.037530 5.758933 4.845965 4.248275 2.641710 6.198349 3.158848 3.453327 5.652682 2.143803 7.073100 3.392190 1.082982 3.871872 4.974400 8.121542 5.181188 4.659891 2.146975 3.382455 6.083394 3.479402 3.094347 5.698772 5.482748 7.403963 7.245829 0.000000 2.860017 3.703049 3.669240 2.345949 6.087302 6.655986 4.598224 8.840058 5.414556 5.549524 6.830044 3.414969 7.665434 2.153632 3.869928 1.081046 7.144724 8.698450 7.837424 2.705297 3.399585 2.147873 8.458180 6.408541 4.728285 7.594599 6.290601 8.289735 7.131375 4.952903 0.000000 8.351280 4.215978 3.575544 5.564764 4.684914 2.163593 2.637504 3.321762 2.805239 4.268683 6.092812 3.938494 6.794979 4.622269 4.909195 5.965550 1.075281 8.280652 3.246852 4.337377 6.186435 6.619307 2.231542 4.750165 4.892809 6.360189 6.646106 6.483164 6.771482 4.876468 6.654794 0.000000 10.831117 6.803583 8.895693 8.528155 4.568782 7.084722 7.985734 7.308080 6.942924 5.803695 3.471719 8.302695 2.174110 8.406005 8.943951 9.111595 8.170153 1.092944 6.538928 8.081888 9.611384 9.679941 8.260769 5.980411 6.089007 3.778334 3.783010 2.508870 2.508124 9.108513 9.399203 8.887052 0.000000 9.448648 6.312291 8.442772 7.874748 4.104905 6.883910 7.357260 7.554765 6.417198 5.071754 2.786322 7.417517 2.179257 7.512099 7.871088 8.029267 8.120485 1.094471 6.545590 7.446887 8.367657 8.433955 8.448408 5.219691 5.087547 3.139364 2.599009 3.081877 2.525907 8.071083 8.341469 8.753064 1.767652 0.000000 10.428696 6.941315 8.946593 8.785717 4.098754 6.509815 7.474118 6.706462 6.348244 5.069311 2.785821 7.806677 2.179059 8.173426 8.228595 8.887960 7.730816 1.094485 5.839129 8.132034 8.938410 9.239099 7.802436 4.941990 5.408014 2.591731 3.147620 2.525035 3.081640 8.214826 9.354914 8.531279 1.767642 1.769232 0.000000 9.246524 5.192735 6.254739 7.281021 2.562049 2.160350 4.052829 2.124708 2.820130 2.663053 3.209872 5.095291 3.943856 6.034558 5.633089 7.227351 3.253464 5.075314 1.076476 6.078911 6.891158 7.585155 3.200554 2.361910 3.741454 2.861207 4.122454 3.489505 4.578209 5.283627 8.023831 4.231540 5.790878 5.736925 4.909371 0.000000 2.875085 6.023289 6.034830 6.021289 6.461816 6.521940 4.574780 8.581334 5.249179 5.212130 7.006834 3.406648 8.398332 3.871871 2.148143 3.401479 7.251343 9.247880 7.490206 5.374615 1.082538 2.153789 8.448191 5.357064 4.407073 7.186001 6.469359 8.977918 8.424232 2.475940 4.292739 7.003064 10.245550 8.913646 9.441562 7.481955 0.000000 10.945269 6.309781 6.098535 7.974284 5.725958 3.248205 5.016198 2.161593 4.586349 5.691050 6.902612 6.415470 7.288484 7.195240 7.258335 8.571349 2.192093 8.656124 3.173890 6.799363 8.619553 9.187967 1.078322 5.846811 6.630749 6.912871 7.764095 6.596629 7.485803 6.980685 9.262119 2.747432 9.097057 9.402225 8.708254 4.184663 9.340942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966949 0.1386554 0.1215847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.90D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20658023753 -1580.20658024 1 1.574843055808e+03 -7.944630452232e+03 2.675346764561e+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. 11773 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.90D+02 6.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.31D+01 1.17D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.79D-01 5.84D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.19D-03 5.56D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.25D-06 2.92D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.08D-08 1.10D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.37D-11 4.43D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.93D-14 2.35D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.95D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.915 46.120 265.327 -0.862 -10.286 266.544 395.837 44.503 274.677 2.640 -11.973 287.294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86427S Mon Dec 13 02:48:37 2021 7.74518488e-01 1.69375010e+00 -2.00672802e+00 3.94914699e+02 4.61202015e+01 2.65326923e+02 -8.61500282e-01 -1.02856861e+01 2.66543653e+02 -5.4132 -0.0011 -0.0007 0.0011 3.6040 8.7762 17.2417 23.4290 32.7150 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 16.6518 23.2897 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0.000000883 -0.000006606 -0.000001466 0.000001570 -0.000004726 0.000001798 -0.000000366 -0.000006045 0.000002441 -0.000000209 -0.000002515 0.000005559 0.000000661 0.000007266 0.000001811 -0.000000308 -0.000006875 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/CONF311/ #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 CONF311 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 2114.2625025495 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 -0.0388573541 PCM SMD-Coulomb. 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6.416045 0.000000 4.021900 4.285117 4.312710 4.789644 4.720975 4.430042 2.429007 6.553964 3.168026 3.446827 5.568070 1.399158 6.912549 2.412814 0.000000 2.723694 3.461326 3.442433 2.709741 5.469448 5.862510 3.721830 8.078769 4.571875 4.743283 6.267154 2.434607 7.258745 1.394594 2.788901 0.000000 8.768766 4.403048 4.269586 6.066152 4.106010 1.393955 2.830031 2.263289 2.501100 3.805915 5.446640 4.229624 6.117159 5.041041 5.131809 6.410095 0.000000 9.969182 6.249892 8.332462 8.011684 3.768837 6.384099 7.180844 6.786352 6.132957 4.890695 2.520057 7.448127 1.530135 7.641903 7.995489 8.330383 7.566696 0.000000 9.218372 4.908352 5.653116 6.944034 2.948515 1.380612 3.593758 1.308628 2.498057 2.925965 3.934626 4.825156 4.607890 5.761175 5.499845 7.048320 2.222873 5.886438 0.000000 5.220645 1.360354 1.359068 1.351853 4.372117 4.494493 2.885618 6.531037 3.563293 4.104801 5.487209 2.518918 6.147053 1.502798 3.793638 2.502210 4.801136 7.473654 5.696578 0.000000 2.731570 4.970253 4.979680 4.968237 5.705754 5.776611 3.705152 7.919660 4.461248 4.521346 6.375225 2.427303 7.701590 2.789336 1.389228 2.421146 6.477239 8.656664 6.831690 4.292092 0.000000 1.763174 4.623282 4.613610 4.096895 6.017268 6.367903 4.191584 8.580780 5.018206 5.060915 6.680328 2.789201 7.847824 2.399178 2.397815 1.387321 7.008538 8.803364 7.494880 3.773837 1.390729 0.000000 10.077407 5.499857 5.512092 7.276511 4.695125 2.192917 4.122943 1.392404 3.563888 4.619240 5.883053 5.526049 6.370198 6.358200 6.356513 7.731942 1.359058 7.748079 2.151099 6.051450 7.725758 8.314445 0.000000 7.169612 4.502991 5.693277 6.294168 2.084332 2.784228 3.143482 4.161128 2.135065 1.099071 2.585126 3.596744 4.001787 4.605226 3.777136 5.529238 4.152372 5.002397 2.873788 5.137510 4.856550 5.621362 4.775338 0.000000 5.674357 3.265380 4.624260 4.778086 2.078472 3.387420 2.636016 5.278678 2.139618 1.092965 2.715743 2.487496 4.075460 3.137405 2.862316 3.923369 4.618654 5.139175 4.001181 3.766794 3.705251 4.149577 5.573921 1.772384 0.000000 8.553444 5.278466 7.029562 7.210644 2.074450 4.260177 5.083528 4.922377 3.946452 2.620613 1.098536 5.472884 2.166831 6.100494 5.815770 6.929332 5.603244 2.776052 3.790739 6.298056 6.677993 7.178712 5.893877 2.351291 3.105737 0.000000 7.316408 4.404270 6.362382 6.052762 2.078201 4.806103 4.899916 6.024886 4.047899 2.617655 1.098207 4.890514 2.167013 5.167614 5.288821 5.773922 6.122692 2.782009 4.805435 5.369977 5.883044 6.096656 6.720867 2.887386 2.496340 1.777983 0.000000 9.909698 5.180641 7.050420 7.215433 2.616759 4.694220 5.931623 4.838836 4.802588 3.952730 2.137817 6.550160 1.094937 6.856813 7.328667 7.843102 5.710220 2.166579 4.104100 6.482490 8.258490 8.479210 5.752424 4.196066 4.576772 2.497895 3.060314 0.000000 8.877364 4.304825 6.401459 6.077760 2.626902 5.199246 5.784824 5.955677 4.893670 3.956747 2.139325 6.083612 1.094886 6.056932 6.927354 6.859187 6.226009 2.166476 5.056178 5.602543 7.640471 7.598175 6.599298 4.519782 4.195711 3.061491 2.495910 1.763043 0.000000 4.878444 4.999819 5.037530 5.758933 4.845965 4.248275 2.641710 6.198349 3.158848 3.453327 5.652682 2.143803 7.073100 3.392190 1.082982 3.871872 4.974400 8.121542 5.181188 4.659891 2.146975 3.382455 6.083394 3.479402 3.094347 5.698772 5.482748 7.403963 7.245829 0.000000 2.860017 3.703049 3.669240 2.345949 6.087302 6.655986 4.598224 8.840058 5.414556 5.549524 6.830044 3.414969 7.665434 2.153632 3.869928 1.081046 7.144724 8.698450 7.837424 2.705297 3.399585 2.147873 8.458180 6.408541 4.728285 7.594599 6.290601 8.289735 7.131375 4.952903 0.000000 8.351280 4.215978 3.575544 5.564764 4.684914 2.163593 2.637504 3.321762 2.805239 4.268683 6.092812 3.938494 6.794979 4.622269 4.909195 5.965550 1.075281 8.280652 3.246852 4.337377 6.186435 6.619307 2.231542 4.750165 4.892809 6.360189 6.646106 6.483164 6.771482 4.876468 6.654794 0.000000 10.831117 6.803583 8.895693 8.528155 4.568782 7.084722 7.985734 7.308080 6.942924 5.803695 3.471719 8.302695 2.174110 8.406005 8.943951 9.111595 8.170153 1.092944 6.538928 8.081888 9.611384 9.679941 8.260769 5.980411 6.089007 3.778334 3.783010 2.508870 2.508124 9.108513 9.399203 8.887052 0.000000 9.448648 6.312291 8.442772 7.874748 4.104905 6.883910 7.357260 7.554765 6.417198 5.071754 2.786322 7.417517 2.179257 7.512099 7.871088 8.029267 8.120485 1.094471 6.545590 7.446887 8.367657 8.433955 8.448408 5.219691 5.087547 3.139364 2.599009 3.081877 2.525907 8.071083 8.341469 8.753064 1.767652 0.000000 10.428696 6.941315 8.946593 8.785717 4.098754 6.509815 7.474118 6.706462 6.348244 5.069311 2.785821 7.806677 2.179059 8.173426 8.228595 8.887960 7.730816 1.094485 5.839129 8.132034 8.938410 9.239099 7.802436 4.941990 5.408014 2.591731 3.147620 2.525035 3.081640 8.214826 9.354914 8.531279 1.767642 1.769232 0.000000 9.246524 5.192735 6.254739 7.281021 2.562049 2.160350 4.052829 2.124708 2.820130 2.663053 3.209872 5.095291 3.943856 6.034558 5.633089 7.227351 3.253464 5.075314 1.076476 6.078911 6.891158 7.585155 3.200554 2.361910 3.741454 2.861207 4.122454 3.489505 4.578209 5.283627 8.023831 4.231540 5.790878 5.736925 4.909371 0.000000 2.875085 6.023289 6.034830 6.021289 6.461816 6.521940 4.574780 8.581334 5.249179 5.212130 7.006834 3.406648 8.398332 3.871871 2.148143 3.401479 7.251343 9.247880 7.490206 5.374615 1.082538 2.153789 8.448191 5.357064 4.407073 7.186001 6.469359 8.977918 8.424232 2.475940 4.292739 7.003064 10.245550 8.913646 9.441562 7.481955 0.000000 10.945269 6.309781 6.098535 7.974284 5.725958 3.248205 5.016198 2.161593 4.586349 5.691050 6.902612 6.415470 7.288484 7.195240 7.258335 8.571349 2.192093 8.656124 3.173890 6.799363 8.619553 9.187967 1.078322 5.846811 6.630749 6.912871 7.764095 6.596629 7.485803 6.980685 9.262119 2.747432 9.097057 9.402225 8.708254 4.184663 9.340942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966949 0.1386554 0.1215847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.90D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20658023743 -1580.20658024 1 1.574843058629e+03 -7.944630448927e+03 2.675346758436e+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. PT1180S Mon Dec 13 02:49:36 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF311 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2065802 RMSD=4.968e-09 Dipole=-0.8425301,2.0785605,1.5701423 Quadrupole=-16.603386,9.6985773,6.9048086,9.2917464,-3.7159391,2.0586794 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3522076397 1.0687385218 0.6905131866 0 -0.0626971996 -0.3977107561 -1.9902798571 0 -0.9198978841 -2.3688660422 -1.6729498633 0 -2.0281400071 -0.8700724675 -2.7827095164 0 2.1424203912 1.3439093007 -0.2722118776 0 2.4303858224 -1.2411863228 0.8978523097 0 0.1383426464 -1.2316195627 0.8270462172 0 4.6009880204 -1.646296088 1.1795629338 0 1.2081114536 -0.5425861816 0.8447115913 0 1.3117365726 0.9650071777 0.8150031562 0 2.4647154979 2.7445619083 -0.2497782568 0 -1.1293950138 -0.629803955 0.7735504899 0 3.3428308677 3.0593814673 -1.4466234779 0 -1.8533467927 -0.5646730971 -0.4309454938 0 -1.7387946426 -0.1723031344 1.9469933066 0 -3.1455698454 -0.0408929341 -0.457519384 0 2.6062197068 -2.6127956685 0.7221198913 0 3.7385212524 4.537077894 -1.4806276199 0 3.6785737374 -0.7180814837 1.1707602236 0 -1.2255935818 -1.0451163701 -1.7090308721 0 -3.0265963138 0.3484694955 1.9291497026 0 -3.7176594095 0.4084881828 0.7237634827 0 3.9358805956 -2.8356616683 0.8935017808 0 1.7314758766 1.308565231 1.7709025117 0 0.3126548447 1.3961229733 0.7123072912 0 2.9855405172 2.9774961869 0.6889782248 0 1.5373474506 3.3320613955 -0.2796521658 0 4.2378998326 2.4303066579 -1.4018730138 0 2.8038957652 2.7923285973 -2.3615046061 0 -1.1883906561 -0.2259203923 2.8781380803 0 -3.6928123448 0.0171507574 -1.3880124649 0 1.7837968174 -3.2649075878 0.488452906 0 4.3706093338 4.7508646274 -2.3462405472 0 2.8559935599 5.1813759258 -1.5430025387 0 4.2958807771 4.8176345465 -0.5814418951 0 3.8406760353 0.3298400751 1.3561877964 0 -3.4822431859 0.7053960711 2.8439595246 0 4.4622940915 -3.7743917833 0.8267769588 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/CONF311/ #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 CONF311 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 2114.2625025495 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 -0.0388573541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.108686 0.000000 6.086744 2.172773 0.000000 5.183791 2.171183 2.169366 0.000000 7.561217 3.293561 5.012441 5.347699 0.000000 8.120807 3.907457 4.370937 5.793334 2.852138 0.000000 5.954530 2.945021 2.943329 4.225482 3.443551 2.293157 0.000000 10.328441 5.775537 6.256126 7.761924 4.134433 2.225980 4.495712 0.000000 6.757065 3.110164 3.768599 4.872243 2.383132 1.408837 1.272590 3.583561 0.000000 6.665914 3.408179 4.720679 5.240785 1.419732 2.474981 2.490415 4.215564 1.511443 0.000000 8.049647 4.392156 6.295091 6.298180 1.437430 4.147822 4.730918 5.087859 3.685418 2.372748 0.000000 4.552372 2.971611 3.008918 3.675929 3.961558 3.614039 1.404351 5.833986 2.340215 2.916207 5.034995 0.000000 9.172443 4.883100 6.905646 6.787714 2.400640 4.982370 5.818162 5.533825 4.772988 3.691436 1.517444 6.208065 0.000000 4.020912 2.380300 2.380969 2.377944 4.431031 4.535828 2.448303 6.739591 3.316672 3.729620 5.443300 1.406826 6.416045 0.000000 4.021900 4.285117 4.312710 4.789644 4.720975 4.430042 2.429007 6.553964 3.168026 3.446827 5.568070 1.399158 6.912549 2.412814 0.000000 2.723694 3.461326 3.442433 2.709741 5.469448 5.862510 3.721830 8.078769 4.571875 4.743283 6.267154 2.434607 7.258745 1.394594 2.788901 0.000000 8.768766 4.403048 4.269586 6.066152 4.106010 1.393955 2.830031 2.263289 2.501100 3.805915 5.446640 4.229624 6.117159 5.041041 5.131809 6.410095 0.000000 9.969182 6.249892 8.332462 8.011684 3.768837 6.384099 7.180844 6.786352 6.132957 4.890695 2.520057 7.448127 1.530135 7.641903 7.995489 8.330383 7.566696 0.000000 9.218372 4.908352 5.653116 6.944034 2.948515 1.380612 3.593758 1.308628 2.498057 2.925965 3.934626 4.825156 4.607890 5.761175 5.499845 7.048320 2.222873 5.886438 0.000000 5.220645 1.360354 1.359068 1.351853 4.372117 4.494493 2.885618 6.531037 3.563293 4.104801 5.487209 2.518918 6.147053 1.502798 3.793638 2.502210 4.801136 7.473654 5.696578 0.000000 2.731570 4.970253 4.979680 4.968237 5.705754 5.776611 3.705152 7.919660 4.461248 4.521346 6.375225 2.427303 7.701590 2.789336 1.389228 2.421146 6.477239 8.656664 6.831690 4.292092 0.000000 1.763174 4.623282 4.613610 4.096895 6.017268 6.367903 4.191584 8.580780 5.018206 5.060915 6.680328 2.789201 7.847824 2.399178 2.397815 1.387321 7.008538 8.803364 7.494880 3.773837 1.390729 0.000000 10.077407 5.499857 5.512092 7.276511 4.695125 2.192917 4.122943 1.392404 3.563888 4.619240 5.883053 5.526049 6.370198 6.358200 6.356513 7.731942 1.359058 7.748079 2.151099 6.051450 7.725758 8.314445 0.000000 7.169612 4.502991 5.693277 6.294168 2.084332 2.784228 3.143482 4.161128 2.135065 1.099071 2.585126 3.596744 4.001787 4.605226 3.777136 5.529238 4.152372 5.002397 2.873788 5.137510 4.856550 5.621362 4.775338 0.000000 5.674357 3.265380 4.624260 4.778086 2.078472 3.387420 2.636016 5.278678 2.139618 1.092965 2.715743 2.487496 4.075460 3.137405 2.862316 3.923369 4.618654 5.139175 4.001181 3.766794 3.705251 4.149577 5.573921 1.772384 0.000000 8.553444 5.278466 7.029562 7.210644 2.074450 4.260177 5.083528 4.922377 3.946452 2.620613 1.098536 5.472884 2.166831 6.100494 5.815770 6.929332 5.603244 2.776052 3.790739 6.298056 6.677993 7.178712 5.893877 2.351291 3.105737 0.000000 7.316408 4.404270 6.362382 6.052762 2.078201 4.806103 4.899916 6.024886 4.047899 2.617655 1.098207 4.890514 2.167013 5.167614 5.288821 5.773922 6.122692 2.782009 4.805435 5.369977 5.883044 6.096656 6.720867 2.887386 2.496340 1.777983 0.000000 9.909698 5.180641 7.050420 7.215433 2.616759 4.694220 5.931623 4.838836 4.802588 3.952730 2.137817 6.550160 1.094937 6.856813 7.328667 7.843102 5.710220 2.166579 4.104100 6.482490 8.258490 8.479210 5.752424 4.196066 4.576772 2.497895 3.060314 0.000000 8.877364 4.304825 6.401459 6.077760 2.626902 5.199246 5.784824 5.955677 4.893670 3.956747 2.139325 6.083612 1.094886 6.056932 6.927354 6.859187 6.226009 2.166476 5.056178 5.602543 7.640471 7.598175 6.599298 4.519782 4.195711 3.061491 2.495910 1.763043 0.000000 4.878444 4.999819 5.037530 5.758933 4.845965 4.248275 2.641710 6.198349 3.158848 3.453327 5.652682 2.143803 7.073100 3.392190 1.082982 3.871872 4.974400 8.121542 5.181188 4.659891 2.146975 3.382455 6.083394 3.479402 3.094347 5.698772 5.482748 7.403963 7.245829 0.000000 2.860017 3.703049 3.669240 2.345949 6.087302 6.655986 4.598224 8.840058 5.414556 5.549524 6.830044 3.414969 7.665434 2.153632 3.869928 1.081046 7.144724 8.698450 7.837424 2.705297 3.399585 2.147873 8.458180 6.408541 4.728285 7.594599 6.290601 8.289735 7.131375 4.952903 0.000000 8.351280 4.215978 3.575544 5.564764 4.684914 2.163593 2.637504 3.321762 2.805239 4.268683 6.092812 3.938494 6.794979 4.622269 4.909195 5.965550 1.075281 8.280652 3.246852 4.337377 6.186435 6.619307 2.231542 4.750165 4.892809 6.360189 6.646106 6.483164 6.771482 4.876468 6.654794 0.000000 10.831117 6.803583 8.895693 8.528155 4.568782 7.084722 7.985734 7.308080 6.942924 5.803695 3.471719 8.302695 2.174110 8.406005 8.943951 9.111595 8.170153 1.092944 6.538928 8.081888 9.611384 9.679941 8.260769 5.980411 6.089007 3.778334 3.783010 2.508870 2.508124 9.108513 9.399203 8.887052 0.000000 9.448648 6.312291 8.442772 7.874748 4.104905 6.883910 7.357260 7.554765 6.417198 5.071754 2.786322 7.417517 2.179257 7.512099 7.871088 8.029267 8.120485 1.094471 6.545590 7.446887 8.367657 8.433955 8.448408 5.219691 5.087547 3.139364 2.599009 3.081877 2.525907 8.071083 8.341469 8.753064 1.767652 0.000000 10.428696 6.941315 8.946593 8.785717 4.098754 6.509815 7.474118 6.706462 6.348244 5.069311 2.785821 7.806677 2.179059 8.173426 8.228595 8.887960 7.730816 1.094485 5.839129 8.132034 8.938410 9.239099 7.802436 4.941990 5.408014 2.591731 3.147620 2.525035 3.081640 8.214826 9.354914 8.531279 1.767642 1.769232 0.000000 9.246524 5.192735 6.254739 7.281021 2.562049 2.160350 4.052829 2.124708 2.820130 2.663053 3.209872 5.095291 3.943856 6.034558 5.633089 7.227351 3.253464 5.075314 1.076476 6.078911 6.891158 7.585155 3.200554 2.361910 3.741454 2.861207 4.122454 3.489505 4.578209 5.283627 8.023831 4.231540 5.790878 5.736925 4.909371 0.000000 2.875085 6.023289 6.034830 6.021289 6.461816 6.521940 4.574780 8.581334 5.249179 5.212130 7.006834 3.406648 8.398332 3.871871 2.148143 3.401479 7.251343 9.247880 7.490206 5.374615 1.082538 2.153789 8.448191 5.357064 4.407073 7.186001 6.469359 8.977918 8.424232 2.475940 4.292739 7.003064 10.245550 8.913646 9.441562 7.481955 0.000000 10.945269 6.309781 6.098535 7.974284 5.725958 3.248205 5.016198 2.161593 4.586349 5.691050 6.902612 6.415470 7.288484 7.195240 7.258335 8.571349 2.192093 8.656124 3.173890 6.799363 8.619553 9.187967 1.078322 5.846811 6.630749 6.912871 7.764095 6.596629 7.485803 6.980685 9.262119 2.747432 9.097057 9.402225 8.708254 4.184663 9.340942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966949 0.1386554 0.1215847 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.90D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20658023743 -1580.20658024 1 1.574843058629e+03 -7.944630448927e+03 2.675346758436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0871 303.35 0.0433 0.000 89 90 0.68090 89 91 0.11584 -1580.05638163 2 Singlet-A 4.4435 279.03 0.0690 0.000 88 90 0.68879 3 Singlet-A 4.6930 264.19 0.0472 0.000 85 92 0.18754 89 91 0.64948 4 Singlet-A 5.0379 246.10 0.0020 0.000 87 90 0.57499 87 91 0.12153 88 90 0.10557 88 91 -0.36394 5 Singlet-A 5.0730 244.40 0.0439 0.000 87 90 0.36499 88 91 0.58418 89 92 0.10739 6 Singlet-A 5.2022 238.33 0.4858 0.000 85 90 0.32470 86 90 0.16763 89 92 0.57766 7 Singlet-A 5.3861 230.19 0.0005 0.000 88 92 0.69852 8 Singlet-A 5.4438 227.75 0.0959 0.000 84 90 0.44470 84 91 0.15693 86 90 0.48815 9 Singlet-A 5.4760 226.41 0.1488 0.000 84 90 0.42657 84 91 0.13275 85 90 0.34656 85 91 0.12547 86 90 -0.37890 10 Singlet-A 5.5771 222.31 0.0078 0.000 84 90 -0.23379 85 90 0.46208 85 91 0.16907 86 90 0.22304 86 91 -0.19956 89 92 -0.27759 PT33951S Mon Dec 13 03:13:27 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF311 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2065802 RMSD=5.325e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3522076397 1.0687385218 0.6905131866 0 -0.0626971996 -0.3977107561 -1.9902798571 0 -0.9198978841 -2.3688660422 -1.6729498633 0 -2.0281400071 -0.8700724675 -2.7827095164 0 2.1424203912 1.3439093007 -0.2722118776 0 2.4303858224 -1.2411863228 0.8978523097 0 0.1383426464 -1.2316195627 0.8270462172 0 4.6009880204 -1.646296088 1.1795629338 0 1.2081114536 -0.5425861816 0.8447115913 0 1.3117365726 0.9650071777 0.8150031562 0 2.4647154979 2.7445619083 -0.2497782568 0 -1.1293950138 -0.629803955 0.7735504899 0 3.3428308677 3.0593814673 -1.4466234779 0 -1.8533467927 -0.5646730971 -0.4309454938 0 -1.7387946426 -0.1723031344 1.9469933066 0 -3.1455698454 -0.0408929341 -0.457519384 0 2.6062197068 -2.6127956685 0.7221198913 0 3.7385212524 4.537077894 -1.4806276199 0 3.6785737374 -0.7180814837 1.1707602236 0 -1.2255935818 -1.0451163701 -1.7090308721 0 -3.0265963138 0.3484694955 1.9291497026 0 -3.7176594095 0.4084881828 0.7237634827 0 3.9358805956 -2.8356616683 0.8935017808 0 1.7314758766 1.308565231 1.7709025117 0 0.3126548447 1.3961229733 0.7123072912 0 2.9855405172 2.9774961869 0.6889782248 0 1.5373474506 3.3320613955 -0.2796521658 0 4.2378998326 2.4303066579 -1.4018730138 0 2.8038957652 2.7923285973 -2.3615046061 0 -1.1883906561 -0.2259203923 2.8781380803 0 -3.6928123448 0.0171507574 -1.3880124649 0 1.7837968174 -3.2649075878 0.488452906 0 4.3706093338 4.7508646274 -2.3462405472 0 2.8559935599 5.1813759258 -1.5430025387 0 4.2958807771 4.8176345465 -0.5814418951 0 3.8406760353 0.3298400751 1.3561877964 0 -3.4822431859 0.7053960711 2.8439595246 0 4.4622940915 -3.7743917833 0.8267769588 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/CONF311/ #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 CONF311 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 2114.2625025495 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 -0.0388573541 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.108686 0.000000 6.086744 2.172773 0.000000 5.183791 2.171183 2.169366 0.000000 7.561217 3.293561 5.012441 5.347699 0.000000 8.120807 3.907457 4.370937 5.793334 2.852138 0.000000 5.954530 2.945021 2.943329 4.225482 3.443551 2.293157 0.000000 10.328441 5.775537 6.256126 7.761924 4.134433 2.225980 4.495712 0.000000 6.757065 3.110164 3.768599 4.872243 2.383132 1.408837 1.272590 3.583561 0.000000 6.665914 3.408179 4.720679 5.240785 1.419732 2.474981 2.490415 4.215564 1.511443 0.000000 8.049647 4.392156 6.295091 6.298180 1.437430 4.147822 4.730918 5.087859 3.685418 2.372748 0.000000 4.552372 2.971611 3.008918 3.675929 3.961558 3.614039 1.404351 5.833986 2.340215 2.916207 5.034995 0.000000 9.172443 4.883100 6.905646 6.787714 2.400640 4.982370 5.818162 5.533825 4.772988 3.691436 1.517444 6.208065 0.000000 4.020912 2.380300 2.380969 2.377944 4.431031 4.535828 2.448303 6.739591 3.316672 3.729620 5.443300 1.406826 6.416045 0.000000 4.021900 4.285117 4.312710 4.789644 4.720975 4.430042 2.429007 6.553964 3.168026 3.446827 5.568070 1.399158 6.912549 2.412814 0.000000 2.723694 3.461326 3.442433 2.709741 5.469448 5.862510 3.721830 8.078769 4.571875 4.743283 6.267154 2.434607 7.258745 1.394594 2.788901 0.000000 8.768766 4.403048 4.269586 6.066152 4.106010 1.393955 2.830031 2.263289 2.501100 3.805915 5.446640 4.229624 6.117159 5.041041 5.131809 6.410095 0.000000 9.969182 6.249892 8.332462 8.011684 3.768837 6.384099 7.180844 6.786352 6.132957 4.890695 2.520057 7.448127 1.530135 7.641903 7.995489 8.330383 7.566696 0.000000 9.218372 4.908352 5.653116 6.944034 2.948515 1.380612 3.593758 1.308628 2.498057 2.925965 3.934626 4.825156 4.607890 5.761175 5.499845 7.048320 2.222873 5.886438 0.000000 5.220645 1.360354 1.359068 1.351853 4.372117 4.494493 2.885618 6.531037 3.563293 4.104801 5.487209 2.518918 6.147053 1.502798 3.793638 2.502210 4.801136 7.473654 5.696578 0.000000 2.731570 4.970253 4.979680 4.968237 5.705754 5.776611 3.705152 7.919660 4.461248 4.521346 6.375225 2.427303 7.701590 2.789336 1.389228 2.421146 6.477239 8.656664 6.831690 4.292092 0.000000 1.763174 4.623282 4.613610 4.096895 6.017268 6.367903 4.191584 8.580780 5.018206 5.060915 6.680328 2.789201 7.847824 2.399178 2.397815 1.387321 7.008538 8.803364 7.494880 3.773837 1.390729 0.000000 10.077407 5.499857 5.512092 7.276511 4.695125 2.192917 4.122943 1.392404 3.563888 4.619240 5.883053 5.526049 6.370198 6.358200 6.356513 7.731942 1.359058 7.748079 2.151099 6.051450 7.725758 8.314445 0.000000 7.169612 4.502991 5.693277 6.294168 2.084332 2.784228 3.143482 4.161128 2.135065 1.099071 2.585126 3.596744 4.001787 4.605226 3.777136 5.529238 4.152372 5.002397 2.873788 5.137510 4.856550 5.621362 4.775338 0.000000 5.674357 3.265380 4.624260 4.778086 2.078472 3.387420 2.636016 5.278678 2.139618 1.092965 2.715743 2.487496 4.075460 3.137405 2.862316 3.923369 4.618654 5.139175 4.001181 3.766794 3.705251 4.149577 5.573921 1.772384 0.000000 8.553444 5.278466 7.029562 7.210644 2.074450 4.260177 5.083528 4.922377 3.946452 2.620613 1.098536 5.472884 2.166831 6.100494 5.815770 6.929332 5.603244 2.776052 3.790739 6.298056 6.677993 7.178712 5.893877 2.351291 3.105737 0.000000 7.316408 4.404270 6.362382 6.052762 2.078201 4.806103 4.899916 6.024886 4.047899 2.617655 1.098207 4.890514 2.167013 5.167614 5.288821 5.773922 6.122692 2.782009 4.805435 5.369977 5.883044 6.096656 6.720867 2.887386 2.496340 1.777983 0.000000 9.909698 5.180641 7.050420 7.215433 2.616759 4.694220 5.931623 4.838836 4.802588 3.952730 2.137817 6.550160 1.094937 6.856813 7.328667 7.843102 5.710220 2.166579 4.104100 6.482490 8.258490 8.479210 5.752424 4.196066 4.576772 2.497895 3.060314 0.000000 8.877364 4.304825 6.401459 6.077760 2.626902 5.199246 5.784824 5.955677 4.893670 3.956747 2.139325 6.083612 1.094886 6.056932 6.927354 6.859187 6.226009 2.166476 5.056178 5.602543 7.640471 7.598175 6.599298 4.519782 4.195711 3.061491 2.495910 1.763043 0.000000 4.878444 4.999819 5.037530 5.758933 4.845965 4.248275 2.641710 6.198349 3.158848 3.453327 5.652682 2.143803 7.073100 3.392190 1.082982 3.871872 4.974400 8.121542 5.181188 4.659891 2.146975 3.382455 6.083394 3.479402 3.094347 5.698772 5.482748 7.403963 7.245829 0.000000 2.860017 3.703049 3.669240 2.345949 6.087302 6.655986 4.598224 8.840058 5.414556 5.549524 6.830044 3.414969 7.665434 2.153632 3.869928 1.081046 7.144724 8.698450 7.837424 2.705297 3.399585 2.147873 8.458180 6.408541 4.728285 7.594599 6.290601 8.289735 7.131375 4.952903 0.000000 8.351280 4.215978 3.575544 5.564764 4.684914 2.163593 2.637504 3.321762 2.805239 4.268683 6.092812 3.938494 6.794979 4.622269 4.909195 5.965550 1.075281 8.280652 3.246852 4.337377 6.186435 6.619307 2.231542 4.750165 4.892809 6.360189 6.646106 6.483164 6.771482 4.876468 6.654794 0.000000 10.831117 6.803583 8.895693 8.528155 4.568782 7.084722 7.985734 7.308080 6.942924 5.803695 3.471719 8.302695 2.174110 8.406005 8.943951 9.111595 8.170153 1.092944 6.538928 8.081888 9.611384 9.679941 8.260769 5.980411 6.089007 3.778334 3.783010 2.508870 2.508124 9.108513 9.399203 8.887052 0.000000 9.448648 6.312291 8.442772 7.874748 4.104905 6.883910 7.357260 7.554765 6.417198 5.071754 2.786322 7.417517 2.179257 7.512099 7.871088 8.029267 8.120485 1.094471 6.545590 7.446887 8.367657 8.433955 8.448408 5.219691 5.087547 3.139364 2.599009 3.081877 2.525907 8.071083 8.341469 8.753064 1.767652 0.000000 10.428696 6.941315 8.946593 8.785717 4.098754 6.509815 7.474118 6.706462 6.348244 5.069311 2.785821 7.806677 2.179059 8.173426 8.228595 8.887960 7.730816 1.094485 5.839129 8.132034 8.938410 9.239099 7.802436 4.941990 5.408014 2.591731 3.147620 2.525035 3.081640 8.214826 9.354914 8.531279 1.767642 1.769232 0.000000 9.246524 5.192735 6.254739 7.281021 2.562049 2.160350 4.052829 2.124708 2.820130 2.663053 3.209872 5.095291 3.943856 6.034558 5.633089 7.227351 3.253464 5.075314 1.076476 6.078911 6.891158 7.585155 3.200554 2.361910 3.741454 2.861207 4.122454 3.489505 4.578209 5.283627 8.023831 4.231540 5.790878 5.736925 4.909371 0.000000 2.875085 6.023289 6.034830 6.021289 6.461816 6.521940 4.574780 8.581334 5.249179 5.212130 7.006834 3.406648 8.398332 3.871871 2.148143 3.401479 7.251343 9.247880 7.490206 5.374615 1.082538 2.153789 8.448191 5.357064 4.407073 7.186001 6.469359 8.977918 8.424232 2.475940 4.292739 7.003064 10.245550 8.913646 9.441562 7.481955 0.000000 10.945269 6.309781 6.098535 7.974284 5.725958 3.248205 5.016198 2.161593 4.586349 5.691050 6.902612 6.415470 7.288484 7.195240 7.258335 8.571349 2.192093 8.656124 3.173890 6.799363 8.619553 9.187967 1.078322 5.846811 6.630749 6.912871 7.764095 6.596629 7.485803 6.980685 9.262119 2.747432 9.097057 9.402225 8.708254 4.184663 9.340942 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966949 0.1386554 0.1215847 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= 1.03D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.57D-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= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21082564335 -1580.24858784459 -0.037762201241 -1580.28652515108 -0.037937306489 -1580.28707256615 -0.000547415070 -1580.28711271650 -0.000040150355 -1580.28711595307 -0.000003236567 -1580.28711710783 -0.000001154763 -1580.28711714476 -0.000000036933 -1580.28711715107 -0.000000006303 -1580.28711715143 -0.000000000361 -1580.28711715133 0.000000000103 -1580.28711715144 -0.000000000114 -1580.28711715140 0.000000000036 -1580.28711715 13 1.574458289755e+03 -7.944775201521e+03 2.675795742990e+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. PT36781.400S Mon Dec 13 03:39:09 2021 GINC-DEPAZ16 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF311 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2871172 RMSD=1.364e-09 Dipole=-0.7569936,2.0110213,1.5051956 Quadrupole=-16.5409516,9.5884802,6.9524714,9.2895113,-3.6343279,1.9653155 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3522076397 1.0687385218 0.6905131866 0 -0.0626971996 -0.3977107561 -1.9902798571 0 -0.9198978841 -2.3688660422 -1.6729498633 0 -2.0281400071 -0.8700724675 -2.7827095164 0 2.1424203912 1.3439093007 -0.2722118776 0 2.4303858224 -1.2411863228 0.8978523097 0 0.1383426464 -1.2316195627 0.8270462172 0 4.6009880204 -1.646296088 1.1795629338 0 1.2081114536 -0.5425861816 0.8447115913 0 1.3117365726 0.9650071777 0.8150031562 0 2.4647154979 2.7445619083 -0.2497782568 0 -1.1293950138 -0.629803955 0.7735504899 0 3.3428308677 3.0593814673 -1.4466234779 0 -1.8533467927 -0.5646730971 -0.4309454938 0 -1.7387946426 -0.1723031344 1.9469933066 0 -3.1455698454 -0.0408929341 -0.457519384 0 2.6062197068 -2.6127956685 0.7221198913 0 3.7385212524 4.537077894 -1.4806276199 0 3.6785737374 -0.7180814837 1.1707602236 0 -1.2255935818 -1.0451163701 -1.7090308721 0 -3.0265963138 0.3484694955 1.9291497026 0 -3.7176594095 0.4084881828 0.7237634827 0 3.9358805956 -2.8356616683 0.8935017808 0 1.7314758766 1.308565231 1.7709025117 0 0.3126548447 1.3961229733 0.7123072912 0 2.9855405172 2.9774961869 0.6889782248 0 1.5373474506 3.3320613955 -0.2796521658 0 4.2378998326 2.4303066579 -1.4018730138 0 2.8038957652 2.7923285973 -2.3615046061 0 -1.1883906561 -0.2259203923 2.8781380803 0 -3.6928123448 0.0171507574 -1.3880124649 0 1.7837968174 -3.2649075878 0.488452906 0 4.3706093338 4.7508646274 -2.3462405472 0 2.8559935599 5.1813759258 -1.5430025387 0 4.2958807771 4.8176345465 -0.5814418951 0 3.8406760353 0.3298400751 1.3561877964 0 -3.4822431859 0.7053960711 2.8439595246 0 4.4622940915 -3.7743917833 0.8267769588