Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF6 water EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H11F5N2O2)] C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 383.2075159999998 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4179,.3015,-.6612;-1.3726,-.3869,.1696;-1.9744,-1.638,.0755;-2.7338,-1.9693,-1.1727;-1.9066,-2.548,1.1195;-1.2297,-2.1928,2.2782;-.631,-.9521,2.3941;-.0959,-.6813,3.2952;-.6986,-.056,1.3344;.0152,1.0988,1.5138;-3.9373,-1.3752,-1.1908;-2.9521,-3.2802,-1.3053;-2.0964,-1.5662,-2.2793;-1.1654,-2.8936,3.0991;1.7887,4.6624,-.5339;.9161,4.0699,-.2916;1.0564,2.8896,.4245;-.113,2.189,.7222;-1.3127,2.5737,.3577;-1.4232,3.6845,-.3644;-2.4261,3.9641,-.6627;-.3404,4.4685,-.7156;-.4778,5.37,-1.2944;-2.3681,-3.5229,1.0511;2.4099,2.5307,.9402;3.072,3.3796,1.5213;2.8918,1.2871,.7393;.6899,-2.9133,-2.0577;1.2281,-1.8827,-1.3944;1.2955,-.6468,-2.0054;.9315,-.5064,-3.0139;1.861,.4095,-1.3072;1.9489,1.3752,-1.7866;2.3175,.2446,-.0054;2.2271,-1.0224,.5587;2.6641,-1.1935,1.8104;1.6991,-2.1021,-.115;1.6375,-3.075,.3548;3.7791,1.0971,1.1908; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732518/Gau-7521.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732518/" chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/water/CONF6 #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 CONF6 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 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 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 -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 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0799 1.3914 1.3859 1.4982 1.3866 1.3422 1.3355 1.3392 1.3882 1.0807 1.3825 1.0813 1.0825 1.3894 1.3694 1.3533 1.0822 1.3877 1.3847 1.3953 1.4922 1.3116 1.3295 1.0829 1.3822 1.0801 1.2234 1.3488 1.404 1.0134 1.3385 1.3804 1.3809 1.0813 1.3867 1.0817 1.3893 1.3898 1.3368 1.3778 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 120.2011 120.9835 118.8053 118.3212 121.2053 120.4535 111.5831 112.5007 112.3712 106.6521 106.4003 106.93 118.9647 121.5731 119.4622 120.7194 119.7881 119.4921 120.5523 119.5903 119.848 120.7111 124.4007 114.7457 123.5961 119.9831 120.3607 119.6434 116.902 118.3347 124.4479 116.7393 119.0421 124.0572 118.1686 116.2512 123.1473 120.5963 118.0199 121.321 120.6558 119.2192 119.6292 121.1418 128.1297 114.7872 117.083 119.321 118.291 122.3879 120.8345 118.627 120.53 119.3398 121.0201 119.64 122.9074 119.223 117.8472 118.3891 122.743 118.8664 117.3373 121.7102 120.9366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -2.8946 178.727 178.252 -0.1264 -179.2615 -3.8349 -0.4174 175.0093 -77.0222 163.1482 42.395 101.3689 -18.4607 -139.2139 0.3304 -179.7287 -178.0137 1.9272 0.0066 -179.765 -179.9355 0.2928 -179.4252 -0.5398 0.3472 179.2326 0.7492 -175.0965 179.6425 3.7968 16.7985 -167.5306 -141.6458 42.784 178.8886 5.048 -2.4102 -176.2508 -179.1961 0.1484 2.1078 -178.5478 -174.7029 0.622 -1.279 174.0458 47.1869 -131.6864 -126.15 54.9767 176.706 1.4819 178.9922 -1.8339 0.0542 -179.2948 179.1936 -0.1555 5.1156 -174.7336 -173.7355 6.4152 50.2056 -131.5569 -129.9482 48.2893 -0.7892 -179.7335 179.1322 0.1879 -178.8577 -0.2974 1.2201 179.7804 178.0353 -1.8286 -0.9123 179.2237 -179.7727 1.9669 0.3638 -177.8966 1.6224 -178.8206 179.9489 -0.494 -1.0608 -179.6329 178.4942 -0.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 682 A 1096 710 2801.8861135517 39 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= 682 RedAO= T EigKep= 1.10D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 8.27D-07 NBFU= 678 Berny optimization. local minimum Step number 26 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00431 0.00972 0.01389 0.01623 0.01833 0.01943 0.02060 0.02179 0.02224 0.02232 0.02253 0.02267 0.02272 0.02274 0.02286 0.02286 0.02295 0.02311 0.02311 0.02316 0.02328 0.02356 0.02361 0.02401 0.02447 0.02476 0.02626 0.02632 0.03103 0.04192 0.05555 0.09775 0.10542 0.11647 0.14372 0.15734 0.15889 0.15994 0.15998 0.15999 0.16001 0.16010 0.16016 0.16035 0.16069 0.16124 0.21268 0.21948 0.22106 0.22424 0.22501 0.23378 0.23528 0.23716 0.23982 0.24421 0.24774 0.24827 0.24969 0.24988 0.25111 0.25278 0.25577 0.25966 0.26633 0.27683 0.32853 0.34116 0.34625 0.35649 0.35692 0.35710 0.35745 0.35808 0.35840 0.35870 0.35910 0.35994 0.36075 0.38797 0.42333 0.43577 0.43759 0.43959 0.44196 0.44963 0.45478 0.45929 0.46597 0.47297 0.47705 0.47758 0.48013 0.48350 0.48357 0.48863 0.49193 0.50441 0.51293 0.52061 0.55886 0.56487 0.57005 0.57729 0.57797 0.59161 0.60146 0.66695 0.92023 2.15895 -4.96852762e-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 R40 R41 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 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 D85 D86 D87 D88 D89 D90 2.03872 2.63025 2.62958 2.83604 2.63793 2.57972 2.56462 2.55506 2.63006 2.04595 2.63199 2.04678 2.04649 2.62845 2.62456 2.59690 2.04711 2.63315 2.62819 2.64821 2.83057 2.49788 2.53597 2.04914 2.62534 2.04491 2.33795 2.56483 2.67371 1.91839 2.56844 2.61592 2.61729 2.04456 2.63097 2.04487 2.63840 2.63661 2.56204 2.61139 2.04398 2.10637 2.11080 2.06550 2.08723 2.12119 2.07463 1.95516 1.95991 1.97656 1.84621 1.85245 1.86464 2.07616 2.10276 2.10425 2.10233 2.09337 2.08748 2.11653 2.08540 2.08113 2.11577 2.14562 2.01803 2.12947 2.08497 2.11333 2.08477 2.04424 2.08070 2.15435 2.03632 2.07503 2.16886 2.05294 2.02571 2.15097 2.10641 2.06368 2.11750 2.10198 2.08610 2.09107 2.10602 2.24382 1.99791 2.04113 2.07560 2.06020 2.14738 2.09823 2.06687 2.11805 2.09427 2.10883 2.08008 2.14507 2.07966 2.05798 2.06522 2.14699 2.07094 2.03808 2.12868 2.11611 -0.05540 3.10345 3.12076 -0.00358 -3.10329 -0.05888 0.00365 3.04806 -1.80311 2.40533 0.29138 1.32169 -0.75305 -2.86700 -0.00045 -3.13730 -3.12491 0.02142 0.00452 -3.13479 3.14136 0.00206 -3.12909 -0.00446 0.01022 3.13485 0.00030 -3.05084 3.12528 0.07413 0.48374 -2.75001 -2.49489 0.72592 3.12224 0.07214 -0.03621 -3.08632 -3.12784 0.00610 0.03089 -3.11835 -3.05055 0.00710 -0.00465 3.05300 0.87444 -2.26526 -2.16957 0.97392 3.08316 0.02725 3.12313 -0.03329 0.00462 -3.12940 3.13073 -0.00329 0.13683 -2.97591 -3.00284 0.16760 0.84652 -2.32881 -2.32453 0.78332 -0.00445 -3.13611 3.14105 0.00939 -3.12940 -0.01488 0.00832 3.12284 3.11674 -0.02266 -0.01480 3.12898 3.12594 0.01770 -0.01348 -3.12173 0.04102 -3.10861 -3.13263 0.00092 -0.01358 -3.12831 3.11995 0.00522 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00008 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00008 -0.00001 0.00009 0.00008 0.00022 -0.00005 0.00009 -0.00020 -0.00008 -0.00007 0.00005 0.00038 0.00043 0.00041 0.00024 0.00029 0.00027 -0.00008 0.00004 0.00006 0.00018 0.00004 -0.00000 -0.00007 -0.00012 -0.00008 -0.00003 -0.00003 0.00002 0.00004 -0.00008 0.00009 -0.00003 -0.00020 -0.00009 0.00012 0.00006 -0.00001 -0.00006 -0.00006 -0.00011 -0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00010 0.00008 0.00015 -0.00003 -0.00013 -0.00008 -0.00017 -0.00000 -0.00007 0.00000 -0.00000 0.00004 0.00003 0.00003 0.00002 0.00009 0.00026 -0.00000 0.00017 -0.00026 -0.00023 -0.00043 -0.00040 0.00006 0.00008 0.00002 0.00004 -0.00005 -0.00009 -0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00000 -0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00006 -0.00005 0.00004 -0.00007 0.00003 -0.00005 0.00005 -0.00003 -0.00006 -0.00006 -0.00004 0.00004 0.00004 0.00007 0.00007 -0.00004 -0.00004 -0.00015 -0.00005 -0.00002 0.00006 0.00009 0.00005 0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00006 0.00002 -0.00028 -0.00035 -0.00001 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00011 0.00001 0.00013 0.00002 -0.00004 0.00003 -0.00006 0.00001 -0.00011 -0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00008 0.00006 0.00015 -0.00006 -0.00004 -0.00015 -0.00013 -0.00001 -0.00002 -0.00004 -0.00006 0.00000 0.00005 0.00004 0.00008 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00006 0.00004 -0.00001 -0.00006 0.00000 -0.00004 0.00001 -0.00003 -0.00003 -0.00007 -0.00000 0.00006 -0.00006 0.00002 -0.00004 -0.00007 0.00007 -0.00012 0.00003 0.00001 -0.00002 0.00000 -0.00000 0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00009 0.00000 -0.00010 0.00003 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00011 -0.00004 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00006 0.00000 -0.00000 0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00007 0.00009 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00003 -0.00004 -0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00005 0.00014 0.00017 -0.00002 0.00002 -0.00017 -0.00013 -0.00001 0.00002 0.00032 0.00037 0.00037 0.00028 0.00033 0.00034 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00048 -0.00044 0.00011 0.00015 -0.00001 -0.00007 -0.00005 -0.00010 -0.00007 -0.00005 -0.00004 -0.00001 0.00014 0.00010 0.00021 0.00017 -0.00007 -0.00010 -0.00014 -0.00016 -0.00012 -0.00007 -0.00002 -0.00002 0.00007 0.00005 0.00007 0.00005 0.00009 0.00034 0.00006 0.00031 -0.00032 -0.00027 -0.00058 -0.00053 0.00005 0.00005 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00008 0.00003 0.00010 0.00005 -0.00003 -0.00007 0.00002 -0.00002 -0.00000 -0.00000 -0.00005 -0.00005 2.03872 2.63031 2.62953 2.83606 2.63788 2.57965 2.56469 2.55494 2.63009 2.04596 2.63197 2.04678 2.04649 2.62849 2.62459 2.59688 2.04711 2.63312 2.62823 2.64830 2.83057 2.49778 2.53600 2.04913 2.62531 2.04491 2.33796 2.56482 2.67367 1.91839 2.56855 2.61588 2.61729 2.04455 2.63100 2.04487 2.63840 2.63664 2.56207 2.61138 2.04397 2.10632 2.11084 2.06551 2.08723 2.12117 2.07466 1.95515 1.95984 1.97656 1.84621 1.85249 1.86467 2.07618 2.10278 2.10421 2.10233 2.09336 2.08750 2.11651 2.08539 2.08116 2.11578 2.14569 2.01796 2.12955 2.08499 2.11329 2.08478 2.04422 2.08072 2.15436 2.03627 2.07509 2.16884 2.05300 2.02572 2.15093 2.10643 2.06369 2.11749 2.10199 2.08610 2.09108 2.10601 2.24385 1.99792 2.04109 2.07559 2.06017 2.14742 2.09826 2.06685 2.11803 2.09423 2.10883 2.08012 2.14512 2.07964 2.05796 2.06518 2.14702 2.07095 2.03803 2.12867 2.11616 -0.05526 3.10362 3.12075 -0.00356 -3.10345 -0.05901 0.00364 3.04808 -1.80279 2.40570 0.29175 1.32198 -0.75272 -2.86667 -0.00046 -3.13731 -3.12489 0.02145 0.00452 -3.13481 3.14136 0.00203 -3.12912 -0.00446 0.01022 3.13488 0.00031 -3.05088 3.12531 0.07412 0.48326 -2.75046 -2.49478 0.72607 3.12223 0.07207 -0.03625 -3.08642 -3.12791 0.00605 0.03086 -3.11837 -3.05040 0.00721 -0.00444 3.05317 0.87436 -2.26536 -2.16971 0.97376 3.08305 0.02718 3.12311 -0.03331 0.00469 -3.12934 3.13080 -0.00324 0.13691 -2.97557 -3.00279 0.16792 0.84620 -2.32908 -2.32511 0.78279 -0.00440 -3.13606 3.14103 0.00938 -3.12945 -0.01493 0.00834 3.12286 3.11671 -0.02267 -0.01483 3.12897 3.12602 0.01773 -0.01338 -3.12168 0.04099 -3.10869 -3.13261 0.00090 -0.01358 -3.12831 3.11990 0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.001457 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.973289e-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 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0788 1.3919 1.3915 1.5008 1.3959 1.3651 1.3571 1.3521 1.3918 1.0827 1.3928 1.0831 1.083 1.3909 1.3889 1.3742 1.0833 1.3934 1.3908 1.4014 1.4979 1.3218 1.342 1.0844 1.3893 1.0821 1.2372 1.3572 1.4149 1.0152 1.3592 1.3843 1.385 1.0819 1.3923 1.0821 1.3962 1.3952 1.3558 1.3819 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 120.6859 120.9398 118.3442 119.5897 121.5354 118.8677 112.0223 112.2943 113.2484 105.78 106.1375 106.8359 118.9553 120.4792 120.5649 120.4546 119.9413 119.6039 121.2684 119.4849 119.2397 121.2248 122.9351 115.6247 122.0094 119.4597 121.0847 119.4484 117.1261 119.2152 123.4354 116.6728 118.8905 124.2664 117.6249 116.0649 123.2413 120.6884 118.2401 121.3239 120.4345 119.5249 119.8092 120.6658 128.5612 114.4716 116.9481 118.9232 118.0407 123.0357 120.2194 118.4226 121.3554 119.9929 120.8272 119.1798 122.9036 119.1558 117.9136 118.3286 123.0136 118.6563 116.7731 121.9643 121.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 -3.174 177.8146 178.8065 -0.205 -177.8052 -3.3736 0.2091 174.6407 -103.3104 137.8153 16.6949 75.7275 -43.1468 -164.2673 -0.0259 -179.7542 -179.0443 1.2274 0.2589 -179.6102 179.9869 0.1178 -179.2838 -0.2557 0.5858 179.6139 0.0174 -174.8005 179.0654 4.2475 27.7162 -157.5641 -142.9467 41.5924 178.8913 4.133 -2.0746 -176.8329 -179.212 0.3496 1.77 -178.6683 -174.7835 0.407 -0.2664 174.9241 50.1014 -129.7897 -124.3072 55.8017 176.6522 1.5611 178.9421 -1.9071 0.2645 -179.3012 179.3774 -0.1882 7.8396 -170.5071 -172.0503 9.603 48.5023 -133.431 -133.1858 44.881 -0.2548 -179.6858 179.969 0.538 -179.3015 -0.8528 0.4766 178.9253 178.5763 -1.2983 -0.8479 179.2774 179.1033 1.0139 -0.7724 -178.8618 2.3503 -178.1104 -179.4865 0.0528 -0.778 -179.2387 178.7598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0518112212 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 0 383.2075159999998 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4.034531 4.761028 0.000000 C19H11F5N2O2 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 0 383.2075159999998 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0.2723968 0.1535429 0.1349870 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= 704 703 703 704 704 MxSgAt= 39 MxSgA2= 39. 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= 682 RedAO= T EigKep= 1.13D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.48D-07 NBFU= 678 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= 706 706 706 706 706 MxSgAt= 39 MxSgA2= 39. 1 9.08619944e-02 -2.39107261e-01 -9.99664883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 0.000463275 -0.000841779 0.000235147 -0.000382504 0.003320640 -0.005258915 0.001138700 0.000392929 0.000857119 0.009569742 0.001770028 0.012250210 -0.002271287 -0.005279574 0.001056362 0.000234413 -0.003026194 0.003564509 0.001284634 0.000277089 0.004773729 0.000807525 0.001438209 -0.000455469 -0.004904617 -0.006158068 0.000797263 0.007585299 -0.001000158 0.009536330 -0.016124852 0.007785267 -0.001096095 -0.002868106 -0.015834014 -0.002067874 0.007095322 0.005483549 -0.013277346 0.000018438 -0.000992342 0.001036016 0.001384127 -0.000248160 0.000643024 0.003378014 0.003739807 -0.002942109 0.001578505 0.002369730 0.000696262 0.004228892 0.004051655 -0.003034943 -0.010557190 -0.005041315 0.003069277 -0.005869367 0.005973601 -0.004701417 -0.001250253 0.000371271 -0.000411604 0.000217061 0.003940644 -0.002347303 -0.000295037 0.001169470 -0.000805531 -0.001008014 -0.000363402 -0.001975544 -0.009646835 -0.006611655 -0.007389078 0.011922871 0.013601790 0.009983440 0.005230955 -0.001346487 0.002364214 -0.006063881 -0.011418979 -0.007413478 0.004556671 0.007938537 0.005043696 -0.001056471 0.001492877 -0.004879198 -0.000801135 -0.001250195 -0.000480095 -0.000401855 0.003731471 -0.003824625 0.000086719 0.000826395 0.000858962 0.000200889 -0.002452326 -0.002917275 -0.002210332 0.000180828 -0.008653442 0.004535515 -0.002238001 0.013206074 -0.000098137 -0.005663274 0.002274309 -0.000385133 0.000273351 0.000047243 0.000677437 -0.000363215 0.001638154 0.016124852 0.005199034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1490.30188555761 -1490.30189884194 -0.000013284322 -1490.30189881735 0.000000024590 -1490.30189897498 -0.000000157638 -1490.30189897774 -0.000000002758 -1490.30189897942 -0.000000001675 -1490.30189897935 0.000000000071 -1490.30189897972 -0.000000000372 -1490.30189897961 0.000000000106 -1490.30189898 9 1.484915301970e+03 -9.062687170063e+03 3.305094847692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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) PT125939.600S Mon Feb 6 13:31:56 2023 Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.192232 -0.085088 -0.539082 0.777666 -0.306652 0.073584 -0.191016 0.177937 -0.218674 0.110556 -0.076736 -0.127450 -0.098822 0.172957 0.186598 -0.461805 1.087295 -0.760789 -0.063049 -0.085200 0.172789 -0.104757 0.176795 0.172972 0.213869 -0.451427 -0.327824 -0.153121 0.008945 -0.267751 0.181511 0.034494 0.201893 0.147573 -0.348200 -0.139001 0.125121 0.191968 0.399691 -0.00000 -24.72305 -24.72057 -24.71769 -24.70920 -24.70200 -19.18544 -19.11710 -14.36680 -14.33093 -10.43785 -10.30701 -10.29048 -10.27987 -10.27463 -10.25615 -10.23885 -10.22400 -10.21176 -10.21070 -10.20628 -10.19887 -10.19654 -10.19510 -10.19100 -10.19049 -10.18952 -10.18854 -10.18827 -1.32519 -1.24741 -1.23984 -1.23928 -1.23390 -1.11007 -1.06563 -0.96579 -0.96086 -0.88597 -0.87983 -0.83285 -0.80812 -0.78608 -0.77804 -0.76896 -0.75988 -0.71876 -0.68706 -0.67347 -0.65763 -0.64857 -0.64466 -0.62257 -0.60713 -0.60419 -0.59956 -0.58511 -0.58330 -0.56340 -0.54902 -0.53986 -0.53123 -0.51466 -0.51162 -0.50329 -0.49454 -0.49365 -0.48611 -0.48523 -0.48101 -0.47693 -0.46504 -0.46069 -0.45778 -0.45016 -0.44594 -0.44229 -0.43903 -0.43683 -0.43089 -0.42427 -0.42023 -0.41913 -0.41302 -0.40261 -0.39781 -0.39074 -0.38553 -0.38178 -0.37612 -0.36703 -0.36001 -0.31715 -0.31313 -0.30178 -0.28572 -0.27961 -0.27770 -0.27049 -0.24999 -0.24417 -0.06148 -0.04470 -0.04207 -0.03326 -0.02271 -0.01382 0.00336 0.00952 0.01348 0.01398 0.02217 0.02857 0.03245 0.03396 0.03703 0.04441 0.04757 0.05240 0.05450 0.05984 0.06614 0.06724 0.06835 0.07090 0.07962 0.08390 0.08511 0.08607 0.09444 0.10068 0.10324 0.10743 0.10928 0.11115 0.11481 0.11883 0.12202 0.12248 0.12633 0.12751 0.12965 0.13344 0.13449 0.14270 0.14439 0.14766 0.14991 0.15287 0.15393 0.15576 0.16073 0.16223 0.16486 0.16774 0.17182 0.17616 0.17909 0.18161 0.18195 0.18792 0.18904 0.19206 0.19314 0.19592 0.19737 0.20043 0.20495 0.20695 0.20978 0.21154 0.21507 0.21676 0.22040 0.22295 0.22471 0.22789 0.22918 0.23177 0.23261 0.23637 0.23831 0.24083 0.24227 0.24478 0.24921 0.25213 0.25307 0.25549 0.25944 0.26580 0.26993 0.27017 0.27162 0.27547 0.27605 0.27971 0.28008 0.28744 0.28802 0.29168 0.29384 0.29811 0.30148 0.30501 0.30610 0.30929 0.31287 0.31403 0.32069 0.32344 0.32498 0.32812 0.33217 0.33724 0.33925 0.33991 0.34757 0.35278 0.35863 0.36239 0.36357 0.36793 0.37342 0.37548 0.37819 0.38191 0.38384 0.38892 0.39040 0.39661 0.39969 0.40314 0.40635 0.41272 0.41745 0.41949 0.42073 0.42932 0.43004 0.43951 0.44173 0.45415 0.46096 0.46317 0.46757 0.46992 0.47379 0.48313 0.48743 0.49590 0.49972 0.50903 0.51613 0.52317 0.53041 0.54236 0.54534 0.55374 0.55628 0.56597 0.56849 0.57478 0.58257 0.58321 0.58603 0.59639 0.60317 0.60477 0.60940 0.61221 0.62102 0.62403 0.63291 0.63594 0.63915 0.64396 0.64927 0.65715 0.66459 0.67685 0.67818 0.68274 0.68742 0.69388 0.70316 0.71072 0.71194 0.71490 0.71703 0.72415 0.72890 0.73171 0.73605 0.74161 0.74302 0.75093 0.75434 0.75579 0.76409 0.76893 0.77525 0.77642 0.78184 0.78876 0.79255 0.80019 0.81203 0.81632 0.82224 0.83058 0.83782 0.84460 0.85053 0.85730 0.86334 0.86466 0.87588 0.88049 0.88423 0.89444 0.90358 0.91154 0.91597 0.91872 0.93038 0.94504 0.94831 0.95305 0.96288 0.96881 0.97472 0.98203 0.99237 0.99484 0.99996 1.00773 1.01271 1.01955 1.03100 1.03207 1.03874 1.05310 1.05692 1.06964 1.07324 1.08353 1.08528 1.08972 1.09852 1.10624 1.10889 1.11617 1.13176 1.13441 1.14408 1.14907 1.16226 1.16962 1.17542 1.17981 1.18469 1.20403 1.21446 1.22127 1.23292 1.23965 1.25472 1.26127 1.26925 1.30524 1.31152 1.32831 1.33799 1.35295 1.37036 1.37926 1.38383 1.40749 1.41619 1.42303 1.43176 1.44287 1.45090 1.45688 1.45815 1.47626 1.48013 1.48910 1.49133 1.49449 1.50267 1.50532 1.51793 1.51833 1.52281 1.53684 1.54048 1.54366 1.54860 1.55691 1.55944 1.56795 1.57089 1.57624 1.57961 1.58151 1.58309 1.59478 1.60163 1.60500 1.61350 1.62032 1.62340 1.63633 1.65193 1.65992 1.66396 1.67376 1.67997 1.68658 1.69753 1.70760 1.71968 1.72351 1.73002 1.73518 1.74615 1.76035 1.76296 1.77256 1.78022 1.78775 1.79069 1.80883 1.82061 1.82358 1.84858 1.84982 1.85620 1.86882 1.87786 1.88561 1.89672 1.90677 1.92238 1.92907 1.93327 1.93733 1.94817 1.94957 1.95938 1.96211 1.96911 1.97750 1.98093 1.99491 2.00436 2.00756 2.00973 2.02666 2.03320 2.04608 2.05212 2.05989 2.07512 2.09336 2.10218 2.10822 2.11431 2.11961 2.12890 2.13879 2.14526 2.15573 2.16644 2.19216 2.20517 2.21859 2.23244 2.25970 2.26809 2.27536 2.28809 2.29663 2.31156 2.32488 2.34589 2.35622 2.37052 2.39476 2.41362 2.42701 2.43716 2.44568 2.47766 2.49024 2.50135 2.52800 2.56270 2.57107 2.58158 2.59472 2.61304 2.65508 2.66190 2.67170 2.68879 2.70159 2.72026 2.72695 2.73668 2.74254 2.75139 2.75918 2.76525 2.77138 2.77854 2.78086 2.79291 2.79519 2.79926 2.80934 2.81815 2.82312 2.83274 2.83626 2.85524 2.85872 2.86275 2.87639 2.88494 2.88903 2.89701 2.90471 2.91071 2.93533 2.94495 2.94594 2.95386 2.96049 2.98110 2.98430 2.98820 3.01262 3.02303 3.05479 3.06746 3.08054 3.10036 3.10627 3.11230 3.15212 3.16001 3.17256 3.17715 3.19299 3.19708 3.22183 3.24748 3.26365 3.30795 3.33269 3.36100 3.36903 3.38319 3.39580 3.40627 3.44230 3.45240 3.50036 3.52333 3.53283 3.53954 3.55943 3.57315 3.61993 3.63541 3.66319 3.67364 3.70702 3.71322 3.73176 3.74514 3.75146 3.76745 3.77023 3.77734 3.77934 3.78218 3.78462 3.79890 3.85422 3.86842 3.90678 3.91611 3.92719 3.95750 3.95916 3.96580 3.97043 3.97953 3.98843 4.00722 4.02652 4.03156 4.10377 4.10533 4.10999 4.12075 4.12620 4.14469 4.15714 4.17201 4.18413 4.19661 4.21118 4.27984 4.42882 4.51217 4.70235 4.77633 4.82989 4.85110 4.87120 4.89236 4.91317 4.93476 5.07929 5.11030 5.19367 5.19701 5.22534 5.47612 5.76012 5.91054 6.31664 6.36227 6.37806 6.38895 6.39445 6.40842 6.41755 6.43654 6.46640 6.48636 6.50631 6.72120 6.72879 6.76344 6.79955 23.51022 23.56517 23.67167 23.69451 23.85428 23.90889 23.91788 23.96131 23.97945 23.99110 24.00783 24.04502 24.06655 24.07673 24.09389 24.09666 24.13774 24.17992 24.18472 35.64889 35.67875 49.97287 50.01325 66.75338 66.77552 66.81374 66.82241 66.83961 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184080 -0.163662 -0.612406 0.697264 0.022889 0.109088 -0.344924 0.179906 -0.131645 0.097123 -0.076732 -0.088482 -0.129776 0.177061 0.189340 -0.374438 0.989835 -0.819157 -0.038835 -0.091137 0.177581 -0.106439 0.179756 0.178697 0.190191 -0.448089 -0.327498 -0.167596 -0.085819 -0.252736 0.184491 0.018622 0.205370 0.244428 -0.245965 -0.154830 0.040299 0.196730 0.397413 -0.00000 1.45726985e-01 -8.98312742e-02 -9.34381704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3704 -0.2283 -2.3750 2.4145 -185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058 -24.2846 9.2663 15.0183 14.8710 -28.2284 -8.1058 -153.5445 0.7931 2.7335 28.7960 33.1277 -31.3121 -21.7461 2.3528 -29.0681 -7.4766 -6944.6405 -2652.2909 -1683.6164 242.9220 -350.7816 39.0606 -132.1723 5.0115 -70.2826 -1418.8711 -1247.7024 -824.9036 -89.4472 -41.6134 4.6350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.301899 3.558E-9 1.714E-5 -7.2561534,4.9115044,2.344649,-10.8579648,-10.7190141,-23.9614057 C01 [X(C19H11F5N2O2)] 0.3150462 0.1896859 -0.8758655 -0.000009295 0.000000438 0.000000453 0.000022626 0.000011192 0.000023164 -0.000002642 -0.000018958 0.000007340 -0.000024375 0.000055667 -0.000050556 0.000003004 0.000014580 -0.000013489 0.000011357 0.000005445 0.000015709 0.000006584 -0.000000831 0.000012413 0.000003821 0.000000753 0.000002782 -0.000008438 -0.000004428 -0.000023900 0.000008227 0.000019143 -0.000007145 0.000031033 -0.000006217 0.000014272 0.000001051 -0.000029407 0.000010035 -0.000023874 -0.000026899 0.000051858 0.000004313 0.000001973 0.000005848 -0.000003231 0.000001562 -0.000010081 0.000011930 -0.000016900 0.000010987 0.000025348 0.000028066 -0.000013593 -0.000070670 -0.000016254 0.000008015 0.000052594 -0.000014546 0.000009715 -0.000004528 0.000014174 -0.000012028 -0.000001224 -0.000001334 0.000000749 -0.000020428 -0.000001615 -0.000005793 -0.000001455 -0.000000123 -0.000003494 0.000000619 -0.000002154 0.000012703 0.000002234 -0.000003466 -0.000006412 0.000004252 0.000003439 -0.000011807 0.000000440 -0.000002853 -0.000014576 -0.000016349 -0.000029931 -0.000016872 0.000005740 0.000041556 0.000021660 -0.000011358 -0.000023910 -0.000008102 -0.000005107 0.000000468 -0.000000640 -0.000001962 0.000006311 0.000005566 -0.000003142 -0.000004948 -0.000009618 0.000013013 0.000020363 -0.000001014 -0.000000806 -0.000014580 -0.000014687 0.000004743 0.000003977 0.000003621 0.000001895 -0.000004948 0.000009365 -0.000000063 0.000000163 -0.000002823 -0.000005877 -0.000004966 0.000000374 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1956,-.6786;-1.2651,-.4151,.2003;-1.9327,-1.6339,.1222;-2.5307,-2.0688,-1.1837;-2.0793,-2.4589,1.2386;-1.5428,-2.0479,2.4553;-.8752,-.8298,2.5569;-.4427,-.5024,3.4943;-.7425,-.0257,1.4298;.0322,1.1153,1.5938;-3.8856,-1.9033,-1.2067;-2.3155,-3.3849,-1.4357;-2.0503,-1.3832,-2.2454;-1.6418,-2.6785,3.3303;1.8336,4.6349,-.5553;.9488,4.0659,-.2968;1.0804,2.893,.4438;-.0978,2.2084,.7712;-1.3093,2.6006,.4169;-1.4104,3.7108,-.3302;-2.4142,3.9995,-.6213;-.3145,4.476,-.7092;-.4495,5.3702,-1.3035;-2.5985,-3.4055,1.1575;2.4338,2.4935,.9463;3.1257,3.3184,1.5557;2.89,1.2341,.7277;.7525,-2.8924,-2.2872;1.272,-1.8687,-1.5596;1.3434,-.6099,-2.131;.9936,-.4504,-3.1424;1.8835,.4297,-1.3788;1.9728,1.4187,-1.8086;2.3178,.2147,-.0694;2.2127,-1.0759,.4501;2.6221,-1.2919,1.7244;1.7029,-2.1387,-.2713;1.6233,-3.1256,.1642;3.7426,1.0029,1.2279; Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF6 water EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1956,-.6786;-1.2651,-.4151,.2003;-1.9327,-1.6339,.1222;-2.5307,-2.0688,-1.1837;-2.0793,-2.4589,1.2386;-1.5428,-2.0479,2.4553;-.8752,-.8298,2.5569;-.4427,-.5024,3.4943;-.7425,-.0257,1.4298;.0322,1.1153,1.5938;-3.8856,-1.9033,-1.2067;-2.3155,-3.3849,-1.4357;-2.0503,-1.3832,-2.2454;-1.6418,-2.6785,3.3303;1.8336,4.6349,-.5553;.9488,4.0659,-.2968;1.0804,2.893,.4438;-.0978,2.2084,.7712;-1.3093,2.6006,.4169;-1.4104,3.7108,-.3302;-2.4142,3.9995,-.6213;-.3145,4.476,-.7092;-.4495,5.3702,-1.3035;-2.5985,-3.4055,1.1575;2.4338,2.4935,.9463;3.1257,3.3184,1.5557;2.89,1.2341,.7277;.7525,-2.8924,-2.2872;1.272,-1.8687,-1.5596;1.3434,-.6099,-2.131;.9936,-.4504,-3.1424;1.8835,.4297,-1.3788;1.9728,1.4187,-1.8086;2.3178,.2147,-.0694;2.2127,-1.0759,.4501;2.6221,-1.2919,1.7244;1.7029,-2.1387,-.2713;1.6233,-3.1256,.1642;3.7426,1.0029,1.2279; Optimization CONF6 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 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/water/CONF6/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 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0788 1.3919 1.3915 1.5008 1.3959 1.3651 1.3571 1.3521 1.3918 1.0827 1.3928 1.0831 1.083 1.3909 1.3889 1.3742 1.0833 1.3934 1.3908 1.4014 1.4979 1.3218 1.342 1.0844 1.3893 1.0821 1.2372 1.3572 1.4149 1.0152 1.3592 1.3843 1.385 1.0819 1.3923 1.0821 1.3962 1.3952 1.3558 1.3819 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 120.6859 120.9398 118.3442 119.5897 121.5354 118.8677 112.0223 112.2943 113.2484 105.78 106.1375 106.8359 118.9553 120.4792 120.5649 120.4546 119.9413 119.6039 121.2684 119.4849 119.2397 121.2248 122.9351 115.6247 122.0094 119.4597 121.0847 119.4484 117.1261 119.2152 123.4354 116.6728 118.8905 124.2664 117.6249 116.0649 123.2413 120.6884 118.2401 121.3239 120.4345 119.5249 119.8092 120.6658 128.5612 114.4716 116.9481 118.9232 118.0407 123.0357 120.2194 118.4226 121.3554 119.9929 120.8272 119.1798 122.9036 119.1558 117.9136 118.3286 123.0136 118.6563 116.7731 121.9643 121.2439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -3.174 177.8146 178.8065 -0.205 -177.8052 -3.3736 0.2091 174.6407 -103.3104 137.8153 16.6949 75.7275 -43.1468 -164.2673 -0.0259 -179.7542 -179.0443 1.2274 0.2589 -179.6102 179.9869 0.1178 -179.2838 -0.2557 0.5858 179.6139 0.0174 -174.8005 179.0654 4.2475 27.7162 -157.5641 -142.9467 41.5924 178.8913 4.133 -2.0746 -176.8329 -179.212 0.3496 1.77 -178.6683 -174.7835 0.407 -0.2664 174.9241 50.1014 -129.7897 -124.3072 55.8017 176.6522 1.5611 178.9421 -1.9071 0.2645 -179.3012 179.3774 -0.1882 7.8396 -170.5071 -172.0503 9.603 48.5023 -133.431 -133.1858 44.881 -0.2548 -179.6858 179.969 0.538 -179.3015 -0.8528 0.4766 178.9253 178.5763 -1.2983 -0.8479 179.2774 179.1033 1.0139 -0.7724 -178.8618 2.3503 -178.1104 -179.4865 0.0528 -0.778 -179.2387 178.7598 0.2991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00306 0.00555 0.00686 0.01192 0.01359 0.01614 0.01641 0.01698 0.01710 0.01754 0.01777 0.01926 0.01949 0.02119 0.02195 0.02244 0.02299 0.02403 0.02468 0.02609 0.02659 0.02822 0.02890 0.02913 0.03012 0.03074 0.03314 0.03459 0.03766 0.04111 0.05440 0.08512 0.09910 0.10668 0.10748 0.10808 0.11638 0.11699 0.11766 0.11892 0.11984 0.12196 0.12309 0.12484 0.13081 0.13367 0.17189 0.17386 0.17775 0.17871 0.18200 0.18350 0.19086 0.19129 0.19418 0.19993 0.20038 0.20302 0.21793 0.22002 0.22361 0.22823 0.22942 0.23220 0.23928 0.23957 0.26027 0.27182 0.30571 0.30815 0.31254 0.32067 0.32301 0.33136 0.33341 0.33937 0.35616 0.35917 0.35964 0.36063 0.36118 0.36226 0.36306 0.36320 0.36470 0.36834 0.37177 0.38358 0.38889 0.39845 0.42366 0.42947 0.43057 0.44074 0.44364 0.45234 0.45870 0.46762 0.47025 0.47274 0.47472 0.47655 0.49387 0.50125 0.50630 0.52329 0.52589 0.57085 0.72562 1.84852 Angle between quadratic step and forces= 85.96 degrees. 1 2 3 0.00401497 0.00000672 0.00000000 0.00000333 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 D85 D86 D87 D88 D89 D90 2.03872 2.63025 2.62958 2.83604 2.63793 2.57972 2.56462 2.55506 2.63006 2.04595 2.63199 2.04678 2.04649 2.62845 2.62456 2.59690 2.04711 2.63315 2.62819 2.64821 2.83057 2.49788 2.53597 2.04914 2.62534 2.04491 2.33795 2.56483 2.67371 1.91839 2.56844 2.61592 2.61729 2.04456 2.63097 2.04487 2.63840 2.63661 2.56204 2.61139 2.04398 2.10637 2.11080 2.06550 2.08723 2.12119 2.07463 1.95516 1.95991 1.97656 1.84621 1.85245 1.86464 2.07616 2.10276 2.10425 2.10233 2.09337 2.08748 2.11653 2.08540 2.08113 2.11577 2.14562 2.01803 2.12947 2.08497 2.11333 2.08477 2.04424 2.08070 2.15435 2.03632 2.07503 2.16886 2.05294 2.02571 2.15097 2.10641 2.06368 2.11750 2.10198 2.08610 2.09107 2.10602 2.24382 1.99791 2.04113 2.07560 2.06020 2.14738 2.09823 2.06687 2.11805 2.09427 2.10883 2.08008 2.14507 2.07966 2.05798 2.06522 2.14699 2.07094 2.03808 2.12868 2.11611 -0.05540 3.10345 3.12076 -0.00358 -3.10329 -0.05888 0.00365 3.04806 -1.80311 2.40533 0.29138 1.32169 -0.75305 -2.86700 -0.00045 -3.13730 -3.12491 0.02142 0.00452 -3.13479 3.14136 0.00206 -3.12909 -0.00446 0.01022 3.13485 0.00030 -3.05084 3.12528 0.07413 0.48374 -2.75001 -2.49489 0.72592 3.12224 0.07214 -0.03621 -3.08632 -3.12784 0.00610 0.03089 -3.11835 -3.05055 0.00710 -0.00465 3.05300 0.87444 -2.26526 -2.16957 0.97392 3.08316 0.02725 3.12313 -0.03329 0.00462 -3.12940 3.13073 -0.00329 0.13683 -2.97591 -3.00284 0.16760 0.84652 -2.32881 -2.32453 0.78332 -0.00445 -3.13611 3.14105 0.00939 -3.12940 -0.01488 0.00832 3.12284 3.11674 -0.02266 -0.01480 3.12898 3.12594 0.01770 -0.01348 -3.12173 0.04102 -3.10861 -3.13263 0.00092 -0.01358 -3.12831 3.11995 0.00522 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00016 -0.00012 0.00007 -0.00014 -0.00008 -0.00001 -0.00003 0.00012 -0.00003 -0.00012 0.00000 -0.00000 0.00014 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00012 0.00002 -0.00011 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00010 -0.00000 0.00013 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00017 0.00011 0.00005 -0.00039 -0.00001 0.00040 0.00009 0.00000 -0.00011 0.00008 -0.00004 -0.00001 -0.00003 0.00008 -0.00005 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00036 -0.00028 0.00018 0.00002 -0.00006 0.00005 -0.00007 -0.00014 0.00018 0.00008 -0.00007 -0.00002 0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00016 0.00029 -0.00013 0.00028 -0.00015 -0.00012 -0.00001 -0.00004 0.00005 0.00005 0.00000 -0.00005 -0.00004 -0.00002 0.00006 0.00013 -0.00011 -0.00002 -0.00008 0.00005 0.00003 -0.00006 -0.00001 0.00007 0.00008 0.00009 0.00021 0.00021 -0.00017 -0.00010 -0.00030 -0.00023 0.00679 0.00663 0.00672 0.00678 0.00662 0.00671 -0.00001 0.00015 0.00000 0.00016 -0.00011 0.00005 -0.00027 -0.00011 0.00027 0.00003 0.00011 -0.00014 0.00018 0.00008 -0.00006 -0.00015 -0.00446 -0.00439 0.00273 0.00289 -0.00005 0.00027 -0.00000 0.00032 0.00009 0.00001 0.00004 -0.00004 0.00012 -0.00005 -0.00023 -0.00041 -0.00118 -0.00131 -0.00082 -0.00095 -0.00011 0.00007 -0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00067 0.00063 0.00054 0.00050 -0.00116 -0.00121 -0.00112 -0.00117 0.00001 -0.00007 0.00008 -0.00000 0.00004 0.00011 -0.00003 0.00004 -0.00003 -0.00002 -0.00012 -0.00010 0.00001 0.00007 0.00002 0.00008 -0.00003 -0.00005 -0.00008 -0.00010 0.00008 0.00001 0.00005 -0.00001 -0.00002 0.00016 -0.00012 0.00007 -0.00014 -0.00008 -0.00001 -0.00003 0.00012 -0.00003 -0.00012 0.00000 -0.00000 0.00014 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00012 0.00002 -0.00011 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00010 -0.00000 0.00013 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00017 0.00011 0.00005 -0.00039 -0.00001 0.00040 0.00009 0.00000 -0.00011 0.00008 -0.00004 -0.00001 -0.00003 0.00008 -0.00005 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00036 -0.00028 0.00018 0.00002 -0.00006 0.00005 -0.00007 -0.00014 0.00018 0.00008 -0.00007 -0.00002 0.00009 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00016 0.00029 -0.00013 0.00028 -0.00015 -0.00012 -0.00001 -0.00004 0.00005 0.00005 0.00000 -0.00005 -0.00004 -0.00002 0.00006 0.00013 -0.00011 -0.00002 -0.00008 0.00005 0.00003 -0.00006 -0.00001 0.00007 0.00008 0.00009 0.00021 0.00021 -0.00017 -0.00010 -0.00030 -0.00023 0.00679 0.00663 0.00672 0.00678 0.00662 0.00671 -0.00001 0.00015 0.00000 0.00016 -0.00011 0.00005 -0.00027 -0.00011 0.00027 0.00003 0.00011 -0.00014 0.00018 0.00008 -0.00006 -0.00015 -0.00446 -0.00439 0.00273 0.00289 -0.00005 0.00027 -0.00000 0.00032 0.00009 0.00001 0.00004 -0.00004 0.00012 -0.00005 -0.00023 -0.00041 -0.00118 -0.00131 -0.00082 -0.00095 -0.00011 0.00007 -0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00067 0.00063 0.00054 0.00050 -0.00116 -0.00121 -0.00112 -0.00117 0.00001 -0.00007 0.00008 -0.00000 0.00004 0.00011 -0.00003 0.00004 -0.00003 -0.00002 -0.00012 -0.00010 0.00001 0.00007 0.00002 0.00008 -0.00003 -0.00005 -0.00008 -0.00010 0.00008 0.00001 0.00005 -0.00001 2.03870 2.63042 2.62947 2.83611 2.63779 2.57964 2.56461 2.55503 2.63019 2.04592 2.63188 2.04678 2.04649 2.62859 2.62456 2.59692 2.04711 2.63314 2.62822 2.64833 2.83059 2.49778 2.53600 2.04913 2.62530 2.04491 2.33797 2.56486 2.67360 1.91839 2.56857 2.61587 2.61729 2.04455 2.63101 2.04486 2.63838 2.63666 2.56207 2.61136 2.04397 2.10619 2.11091 2.06555 2.08684 2.12119 2.07503 1.95524 1.95991 1.97644 1.84628 1.85241 1.86463 2.07613 2.10284 2.10421 2.10237 2.09333 2.08749 2.11652 2.08542 2.08112 2.11570 2.14598 2.01775 2.12965 2.08498 2.11326 2.08482 2.04417 2.08056 2.15453 2.03640 2.07496 2.16884 2.05303 2.02573 2.15090 2.10646 2.06369 2.11747 2.10200 2.08595 2.09135 2.10589 2.24409 1.99775 2.04101 2.07559 2.06016 2.14743 2.09827 2.06687 2.11800 2.09423 2.10881 2.08014 2.14520 2.07955 2.05796 2.06514 2.14704 2.07098 2.03802 2.12867 2.11617 -0.05532 3.10354 3.12097 -0.00337 -3.10345 -0.05898 0.00335 3.04782 -1.79632 2.41196 0.29810 1.32847 -0.74643 -2.86029 -0.00046 -3.13715 -3.12491 0.02159 0.00441 -3.13474 3.14109 0.00195 -3.12882 -0.00443 0.01033 3.13472 0.00048 -3.05076 3.12522 0.07398 0.47928 -2.75440 -2.49216 0.72882 3.12219 0.07241 -0.03621 -3.08600 -3.12775 0.00611 0.03093 -3.11839 -3.05042 0.00705 -0.00488 3.05259 0.87326 -2.26656 -2.17039 0.97297 3.08306 0.02731 3.12313 -0.03331 0.00459 -3.12934 3.13067 -0.00326 0.13750 -2.97528 -3.00230 0.16811 0.84537 -2.33002 -2.32565 0.78215 -0.00443 -3.13618 3.14113 0.00939 -3.12936 -0.01478 0.00829 3.12288 3.11671 -0.02268 -0.01492 3.12888 3.12595 0.01776 -0.01346 -3.12165 0.04100 -3.10866 -3.13271 0.00082 -0.01350 -3.12829 3.12000 0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.016658 0.004014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.867879e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 682 A 682 1096 710 100 100 2782.4118102755 39 39 39 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 -0.0507577866 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.078847 0.000000 2.152639 1.391871 0.000000 2.710571 2.500504 1.500767 0.000000 3.409540 2.432767 1.395931 2.494751 0.000000 3.876303 2.797885 2.401414 3.770801 1.391770 0.000000 3.403637 2.424386 2.773607 4.274201 2.417005 1.392791 0.000000 4.286148 3.396141 3.856316 5.356987 3.405066 2.162972 1.082956 0.000000 2.154971 1.391515 2.390121 3.768673 2.782844 2.404478 1.390914 2.139855 0.000000 2.712651 2.442685 3.685702 4.941875 4.166497 3.637143 2.352540 2.540484 1.388855 0.000000 3.504539 3.325872 2.377458 1.365129 3.090457 4.349663 4.937596 5.992890 4.511698 5.683618 0.000000 3.847124 3.549607 2.374756 1.357139 2.839888 4.186157 4.954158 6.010007 4.687145 5.911079 2.170955 0.000000 2.407497 2.745119 2.383762 1.352081 3.646464 4.774539 4.974940 6.025301 4.130450 5.031804 2.172035 2.175517 0.000000 4.959308 3.880967 3.386453 4.640991 2.148235 1.083109 2.145562 2.490024 3.384974 4.495625 5.120573 4.864925 5.738809 0.000000 5.338613 5.972856 7.344486 8.023879 8.297666 8.069929 6.847366 6.926151 5.683131 4.500125 8.710982 9.072314 7.359276 8.981198 0.000000 4.409416 5.022685 6.400457 7.108359 7.355278 7.152676 5.953034 6.097306 4.752127 3.622219 7.734984 8.213805 6.518005 8.084174 1.083284 0.000000 3.663030 4.062461 5.447415 6.348905 6.265630 5.944714 4.706237 4.811785 3.579622 2.362476 7.098510 7.380756 5.942957 6.839841 2.144716 1.393403 0.000000 2.686477 2.927655 4.307132 5.294910 5.092062 4.800083 3.608900 3.857762 2.416761 1.374221 5.930055 6.408862 5.080566 5.728450 3.373058 2.384549 1.401374 0.000000 2.648876 3.023745 4.290252 5.085038 5.183331 5.081177 4.066462 4.455273 2.871368 2.321834 5.436724 6.345905 4.848476 6.038839 3.868020 2.784872 2.407693 1.321822 0.000000 3.543548 4.162334 5.389134 5.948747 6.401090 6.398383 5.407336 5.771787 4.183902 3.538275 6.197763 7.238069 5.479591 7.367238 3.380543 2.385960 2.733465 2.278843 1.341977 0.000000 4.015456 4.635037 5.702564 6.095429 6.729213 6.840743 5.982648 6.410235 4.817029 4.382939 6.111444 7.429791 5.634113 7.797914 4.295631 3.379297 3.817234 3.242366 2.062890 1.084357 0.000000 4.357378 5.064942 6.375008 6.926204 7.416342 7.354228 6.255721 6.516875 5.002409 4.088828 7.327724 8.144070 6.301085 8.322663 2.159513 1.390776 2.404441 2.716725 2.403111 1.389271 2.154903 0.000000 5.256318 6.032901 7.299963 7.725613 8.391291 8.387632 7.316046 7.583233 6.055790 5.170170 8.044818 8.952704 7.004145 9.363520 2.512656 2.161028 3.395667 3.798026 3.371897 2.150374 2.490844 1.082118 0.000000 4.300969 3.411311 2.157307 2.696829 1.082670 2.154457 3.400358 4.305345 3.865499 5.248685 3.082699 2.608668 3.996315 2.482925 9.339461 8.397639 7.329015 6.157862 6.187418 7.366607 7.617893 8.415478 9.364197 0.000000 4.540435 4.764253 6.064714 7.070977 6.706744 6.222168 4.958641 4.872561 4.082781 2.843666 7.993844 7.923688 6.732245 7.003138 2.683298 2.494518 1.497872 2.553553 3.781862 4.229473 5.313025 3.771461 4.652969 7.756758 0.000000 5.731367 5.920753 7.222732 8.277851 7.782721 7.169535 5.849575 5.575848 5.114894 3.798042 9.168175 9.137245 7.958977 7.863933 2.803353 2.954571 2.366587 3.498352 4.634849 4.928163 5.991188 4.278446 5.016715 8.839492 1.237191 0.000000 4.382919 4.501391 5.643579 6.629264 6.212343 5.779771 4.667125 4.666455 3.908303 2.988496 7.713183 7.287775 6.332158 6.528301 3.785141 3.582861 2.471232 3.142894 4.426972 5.074057 6.132027 4.779510 5.690839 7.199575 1.357247 2.255132 0.000000 3.957829 4.049193 3.820892 3.560258 4.542943 5.335978 5.510827 6.369150 4.926384 5.625203 4.863918 3.221768 3.183587 6.110216 7.799303 7.240076 6.405984 6.007946 6.460396 7.218718 7.765413 7.610730 8.407369 4.833032 6.503148 7.679526 5.539569 0.000000 3.286879 3.412854 3.626798 3.826522 4.405644 4.906584 4.757676 5.508951 4.048645 4.515026 5.169788 3.896668 3.426959 5.749533 6.604632 6.076099 5.169520 4.892036 5.526738 6.311679 6.993184 6.595192 7.445243 4.972436 5.163188 6.328346 4.180556 1.359158 0.000000 2.978642 3.503949 4.105882 4.246738 5.146682 5.606461 5.191095 5.903016 4.167962 4.309301 5.465307 4.644481 3.482580 6.558714 5.498315 5.038207 4.355355 4.294529 4.882263 5.430884 6.135607 5.535121 6.297739 5.845375 4.504472 5.674570 3.736938 2.362930 1.384283 0.000000 3.315694 4.034447 4.541062 4.344742 5.715785 6.349747 6.009850 6.790455 4.909086 5.080039 5.446515 4.740704 3.307598 7.335226 5.767009 5.338150 4.903647 4.855522 5.223053 5.567954 6.145743 5.648106 6.272411 6.334443 5.239987 6.389165 4.627194 2.598692 2.143465 1.081932 0.000000 3.101890 3.622319 4.590719 5.076062 5.558680 5.707750 4.968567 5.479652 3.871901 3.568452 6.225356 5.673233 4.417321 6.653137 4.285399 3.907265 3.167756 3.422278 4.258159 4.766017 5.638103 4.653294 5.464248 6.421059 3.157259 4.301081 2.469282 3.625030 2.385215 1.392251 2.162534 0.000000 3.520693 4.228771 5.319679 5.730209 6.382875 6.523623 5.676666 6.135569 4.466127 3.928633 6.761547 6.450025 4.922086 7.500712 3.454546 3.215841 2.836005 3.400891 4.137864 4.345648 5.226457 3.973380 4.662302 7.277888 2.992815 4.031947 2.703346 4.506036 3.370527 2.148378 2.496235 1.082099 0.000000 3.500487 3.647827 4.639042 5.474015 5.309792 5.137887 4.264228 4.564441 3.416253 2.966680 6.652930 6.024204 5.135077 5.967160 4.473067 4.093581 2.994565 3.242891 4.368633 5.117573 6.084493 5.049488 5.979987 6.227465 2.497604 3.595362 1.414864 4.125947 2.766802 2.424855 3.411591 1.396181 2.143234 0.000000 3.749583 3.548890 4.195644 5.114274 4.577799 4.366912 3.746290 4.080145 3.285782 3.296130 6.373305 5.421417 5.053096 5.071632 5.811019 5.347320 4.127271 4.028474 5.091471 6.053788 6.951009 6.209304 7.191353 5.392152 3.610588 4.622389 2.423217 3.595080 2.356301 2.763139 3.844868 2.391623 3.373774 1.395232 0.000000 4.696760 4.266411 4.840504 5.967664 4.868435 4.295663 3.624611 3.626181 3.607046 3.538276 7.163488 6.224657 6.131852 4.762644 6.398834 5.965816 4.640011 4.534155 5.684840 6.746040 7.672399 6.914850 7.936416 5.660711 3.869163 4.640797 2.728664 4.706390 3.597218 4.118783 5.200504 3.624750 4.500085 2.362209 1.355772 0.000000 3.692664 3.464473 3.691533 4.331451 4.085074 4.239970 4.044566 4.632559 3.652187 4.105870 5.671162 4.365353 4.307539 4.944710 6.780753 6.250268 5.120157 4.819374 5.657556 6.626604 7.399336 6.929370 7.879191 4.706230 4.844988 5.928072 3.712478 2.352750 1.385009 2.434113 3.405357 2.802747 3.884715 2.440745 1.381887 2.354706 0.000000 4.395081 3.961200 3.856424 4.493287 3.912581 4.053994 4.151879 4.715835 4.099754 4.749771 5.807003 4.259170 4.726260 4.570034 7.796550 7.237703 6.049409 5.637537 6.438408 7.495523 8.227067 7.893173 8.867280 4.346101 5.730867 6.761547 4.574769 2.611865 2.162012 3.416813 4.299556 3.884314 4.966311 3.419694 2.151760 2.606581 1.081628 0.000000 5.293482 5.305059 6.354859 7.389625 6.773419 6.224931 5.142857 4.991896 4.605956 3.730080 8.518359 7.940251 7.163482 6.853070 4.473789 4.417196 3.357706 4.050932 5.360230 6.026024 7.092613 5.681096 6.561625 7.723256 2.003549 2.418559 1.015171 6.039101 4.703231 4.431694 5.363586 3.252622 3.539108 2.081887 2.695783 2.601560 4.034531 4.761028 0.000000 C19H11F5N2O2 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5958,1.1326,-.4869;-.9975,.844,.4719;-2.3724,.7473,.666;-3.306,1.1169,-.4494;-2.9101,.3322,1.8855;-2.0462,.0084,2.9275;-.6672,.1027,2.7564;.0173,-.1569,3.5544;-.1562,.519,1.5315;1.2269,.4769,1.4122;-3.877,2.3414,-.2544;-4.3378,.2432,-.5678;-2.6997,1.1728,-1.6565;-2.4461,-.3216,3.8785;4.6556,1.0534,-1.4449;3.7751,1.4637,-.9655;3.0176,.6576,-.1182;1.9025,1.245,.4945;1.5278,2.4994,.3123;2.2477,3.2464,-.5389;1.9077,4.266,-.683;3.3768,2.7759,-1.1976;3.9303,3.4218,-1.8665;-3.9824,.2594,2.0164;3.4896,-.7313,.1847;4.6564,-.9116,.5545;2.6367,-1.7784,.0494;-2.5055,-1.9862,-2.0003;-1.2395,-1.924,-1.5098;-.2713,-1.2547,-2.2384;-.5231,-.794,-3.1844;1.0235,-1.2032,-1.7295;1.8053,-.7065,-2.289;1.333,-1.7886,-.5003;.3105,-2.4428,.1875;.5991,-3.0052,1.3869;-.9817,-2.5348,-.2938;-1.7555,-3.0387,.2694;2.9879,-2.6571,.4169; 0.2723968 0.1535429 0.1349870 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= 682 RedAO= T EigKep= 1.13D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.48D-07 NBFU= 678 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30189897952 -1490.30189898 1 1.484915299562e+03 -9.062687168553e+03 3.305094848590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.78D-14 1.00D-09 XBig12= 3.51D+02 5.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.78D-14 1.00D-09 XBig12= 6.77D+01 9.71D-01. 117 vectors produced by pass 2 Test12= 5.78D-14 1.00D-09 XBig12= 5.92D-01 6.23D-02. 117 vectors produced by pass 3 Test12= 5.78D-14 1.00D-09 XBig12= 2.93D-03 5.71D-03. 117 vectors produced by pass 4 Test12= 5.78D-14 1.00D-09 XBig12= 8.64D-06 1.40D-04. 117 vectors produced by pass 5 Test12= 5.78D-14 1.00D-09 XBig12= 1.85D-08 7.07D-06. 60 vectors produced by pass 6 Test12= 5.78D-14 1.00D-09 XBig12= 3.27D-11 3.76D-07. 3 vectors produced by pass 7 Test12= 5.78D-14 1.00D-09 XBig12= 5.25D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 765 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.109 23.257 303.081 -14.235 -55.822 325.075 452.696 15.323 323.217 -9.705 -66.807 361.486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56306.400S Mon Feb 6 15:29:25 2023 -24.72305 -24.72057 -24.71769 -24.70920 -24.70200 -19.18544 -19.11710 -14.36680 -14.33093 -10.43785 -10.30701 -10.29048 -10.27987 -10.27463 -10.25615 -10.23885 -10.22400 -10.21176 -10.21070 -10.20628 -10.19887 -10.19654 -10.19510 -10.19100 -10.19049 -10.18952 -10.18854 -10.18827 -1.32519 -1.24741 -1.23984 -1.23928 -1.23390 -1.11007 -1.06563 -0.96579 -0.96086 -0.88597 -0.87983 -0.83285 -0.80812 -0.78608 -0.77804 -0.76896 -0.75988 -0.71876 -0.68706 -0.67347 -0.65763 -0.64857 -0.64466 -0.62257 -0.60713 -0.60419 -0.59956 -0.58511 -0.58330 -0.56340 -0.54902 -0.53986 -0.53123 -0.51466 -0.51162 -0.50329 -0.49454 -0.49365 -0.48611 -0.48523 -0.48101 -0.47693 -0.46504 -0.46069 -0.45778 -0.45016 -0.44594 -0.44229 -0.43903 -0.43683 -0.43089 -0.42427 -0.42023 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Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184080 -0.163663 -0.612406 0.697265 0.022889 0.109088 -0.344924 0.179906 -0.131645 0.097123 -0.076732 -0.088482 -0.129776 0.177061 0.189340 -0.374438 0.989835 -0.819157 -0.038835 -0.091137 0.177581 -0.106439 0.179756 0.178697 0.190191 -0.448089 -0.327498 -0.167596 -0.085819 -0.252736 0.184491 0.018622 0.205370 0.244428 -0.245965 -0.154830 0.040299 0.196730 0.397413 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 16 17 18 19 20 22 25 26 27 28 29 30 32 34 35 36 37 C C C C C C C O F F F C C C N C C C O N F C C C C C F C 0.020417 -0.612406 0.697265 0.201586 0.286150 -0.165018 -0.131645 0.097123 -0.076732 -0.088482 -0.129776 -0.185099 0.989835 -0.819157 -0.038835 0.086444 0.073316 0.190191 -0.448089 0.069915 -0.167596 -0.085819 -0.068246 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2.269 14 0.652 1.795 1.879 15 0.659 1.775 1.783 16 0.660 1.771 1.765 17 0.679 1.715 1.548 18 0.693 1.671 1.409 19 0.705 1.636 1.313 20 0.718 1.599 1.221 21 0.721 1.591 1.202 22 0.725 1.580 1.177 23 0.744 1.530 1.072 24 0.750 1.512 1.038 25 0.766 1.471 0.965 26 0.798 1.387 0.833 27 0.815 1.346 0.776 28 0.822 1.329 0.754 29 0.840 1.286 0.700 30 0.860 1.239 0.645 31 0.872 1.211 0.616 32 0.886 1.182 0.585 33 0.907 1.137 0.541 34 0.927 1.094 0.502 35 0.935 1.078 0.488 36 0.954 1.040 0.456 37 0.960 1.028 0.447 38 0.976 0.998 0.423 0.833804e-98 -98.078936 -225.835096 0.109820e+26 25.040683 57.658303 0.309212e+10 9.490256 21.852122 0.100000e+01 0.000000 0.000000 0.307483e+09 8.487821 19.543929 0.115506e+08 7.062606 16.262251 Optimization CONF6 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3704 -0.2283 -2.3750 2.4145 -185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058 -24.2846 9.2663 15.0183 14.8710 -28.2284 -8.1058 -153.5445 0.7931 2.7335 28.7960 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.301899 4.763E-9 1.714E-5 0.2676702 0.2903966 -1490.0115023 -1490.0105582 -1490.0886689 -7.2561522,4.911501,2.3446512,-10.8579655,-10.719015,-23.961403 C01 [X(C19H11F5N2O2)] 0.315046 0.1896858 -0.8758655 0.1936101 -0.0365565 0.0027291 -0.0376465 0.1362878 0.0296549 0.0173348 0.0806508 0.0961467 -0.2153001 -0.2710689 0.1121866 -0.0757152 -0.3353156 0.2229456 -0.1872373 -0.2992041 -0.030514 -0.1635359 0.0981314 -0.0709558 0.0890861 0.0674983 -0.244532 -0.1271516 -0.2148529 -0.3288814 2.3634631 0.1436715 0.2909472 0.0726456 2.2069793 0.2024076 0.2019851 0.2287235 2.5331232 -0.1446351 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1956,-.6786;-1.2651,-.4151,.2003;-1.9327,-1.6339,.1222;-2.5307,-2.0688,-1.1837;-2.0793,-2.4589,1.2386;-1.5428,-2.0479,2.4553;-.8752,-.8298,2.5569;-.4427,-.5024,3.4943;-.7425,-.0257,1.4298;.0322,1.1153,1.5938;-3.8856,-1.9033,-1.2067;-2.3155,-3.3849,-1.4357;-2.0503,-1.3832,-2.2454;-1.6418,-2.6785,3.3303;1.8336,4.6349,-.5553;.9488,4.0659,-.2968;1.0804,2.893,.4438;-.0978,2.2084,.7712;-1.3093,2.6006,.4169;-1.4104,3.7108,-.3302;-2.4142,3.9995,-.6213;-.3145,4.476,-.7092;-.4495,5.3702,-1.3035;-2.5985,-3.4055,1.1575;2.4338,2.4935,.9463;3.1257,3.3184,1.5557;2.89,1.2341,.7277;.7525,-2.8924,-2.2872;1.272,-1.8687,-1.5596;1.3434,-.6099,-2.131;.9936,-.4504,-3.1424;1.8835,.4297,-1.3788;1.9728,1.4187,-1.8086;2.3178,.2147,-.0694;2.2127,-1.0759,.4501;2.6221,-1.2919,1.7244;1.7029,-2.1387,-.2713;1.6233,-3.1256,.1642;3.7426,1.0029,1.2279; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/water/CO #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 CONF6 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 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2782.4118102755 39 39 39 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 -0.0507577866 PCM SMD-Coulomb. 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4.431694 5.363586 3.252622 3.539108 2.081887 2.695783 2.601560 4.034531 4.761028 0.000000 C19H11F5N2O2 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 0 383.2075159999998 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0.2723968 0.1535429 0.1349870 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= 682 RedAO= T EigKep= 1.13D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.48D-07 NBFU= 678 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= 706 706 706 706 706 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30189897944 -1490.30189898 1 1.484915302546e+03 -9.062687168314e+03 3.305094845367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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. 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0.39040 0.39661 0.39969 0.40314 0.40635 0.41272 0.41745 0.41949 0.42073 0.42932 0.43004 0.43951 0.44173 0.45415 0.46096 0.46317 0.46757 0.46992 0.47379 0.48313 0.48743 0.49590 0.49972 0.50903 0.51613 0.52317 0.53041 0.54236 0.54534 0.55374 0.55628 0.56597 0.56849 0.57478 0.58257 0.58321 0.58603 0.59639 0.60317 0.60477 0.60940 0.61221 0.62102 0.62403 0.63291 0.63594 0.63915 0.64396 0.64927 0.65715 0.66459 0.67685 0.67818 0.68274 0.68742 0.69388 0.70316 0.71072 0.71194 0.71490 0.71703 0.72415 0.72890 0.73171 0.73605 0.74161 0.74302 0.75093 0.75434 0.75579 0.76409 0.76893 0.77525 0.77642 0.78184 0.78876 0.79255 0.80019 0.81203 0.81632 0.82224 0.83058 0.83782 0.84460 0.85053 0.85730 0.86334 0.86466 0.87588 0.88049 0.88423 0.89444 0.90358 0.91154 0.91597 0.91872 0.93038 0.94504 0.94831 0.95305 0.96288 0.96881 0.97472 0.98203 0.99237 0.99484 0.99996 1.00773 1.01271 1.01955 1.03100 1.03207 1.03874 1.05310 1.05692 1.06964 1.07324 1.08353 1.08528 1.08972 1.09852 1.10624 1.10889 1.11617 1.13176 1.13441 1.14408 1.14907 1.16226 1.16962 1.17542 1.17981 1.18469 1.20403 1.21446 1.22127 1.23292 1.23965 1.25472 1.26127 1.26925 1.30524 1.31152 1.32831 1.33799 1.35295 1.37036 1.37926 1.38383 1.40749 1.41619 1.42303 1.43176 1.44287 1.45090 1.45688 1.45815 1.47626 1.48013 1.48910 1.49133 1.49449 1.50267 1.50532 1.51793 1.51833 1.52281 1.53684 1.54048 1.54366 1.54860 1.55691 1.55944 1.56795 1.57089 1.57624 1.57961 1.58151 1.58309 1.59478 1.60163 1.60500 1.61350 1.62032 1.62340 1.63633 1.65193 1.65992 1.66396 1.67376 1.67997 1.68658 1.69753 1.70760 1.71968 1.72351 1.73002 1.73518 1.74615 1.76035 1.76296 1.77256 1.78022 1.78775 1.79069 1.80883 1.82061 1.82358 1.84858 1.84982 1.85620 1.86882 1.87786 1.88561 1.89672 1.90677 1.92238 1.92907 1.93327 1.93733 1.94817 1.94957 1.95938 1.96211 1.96911 1.97750 1.98093 1.99491 2.00436 2.00756 2.00973 2.02666 2.03320 2.04608 2.05212 2.05989 2.07512 2.09336 2.10218 2.10822 2.11431 2.11961 2.12890 2.13879 2.14526 2.15573 2.16644 2.19216 2.20517 2.21859 2.23244 2.25970 2.26809 2.27536 2.28809 2.29663 2.31156 2.32488 2.34589 2.35622 2.37052 2.39476 2.41362 2.42701 2.43716 2.44568 2.47766 2.49024 2.50135 2.52800 2.56270 2.57107 2.58158 2.59472 2.61304 2.65508 2.66190 2.67170 2.68879 2.70159 2.72026 2.72695 2.73668 2.74254 2.75139 2.75918 2.76525 2.77138 2.77854 2.78086 2.79291 2.79519 2.79926 2.80934 2.81815 2.82312 2.83274 2.83626 2.85524 2.85872 2.86275 2.87639 2.88494 2.88903 2.89701 2.90471 2.91071 2.93533 2.94495 2.94594 2.95386 2.96049 2.98110 2.98430 2.98820 3.01262 3.02303 3.05479 3.06746 3.08054 3.10036 3.10627 3.11230 3.15212 3.16001 3.17256 3.17715 3.19299 3.19708 3.22183 3.24748 3.26365 3.30795 3.33269 3.36100 3.36903 3.38319 3.39580 3.40627 3.44230 3.45240 3.50036 3.52333 3.53283 3.53954 3.55943 3.57315 3.61993 3.63541 3.66319 3.67364 3.70702 3.71322 3.73176 3.74514 3.75146 3.76745 3.77023 3.77734 3.77934 3.78218 3.78462 3.79890 3.85422 3.86842 3.90678 3.91611 3.92719 3.95750 3.95916 3.96580 3.97043 3.97953 3.98843 4.00722 4.02652 4.03156 4.10377 4.10533 4.10999 4.12075 4.12620 4.14469 4.15714 4.17201 4.18413 4.19661 4.21118 4.27984 4.42882 4.51217 4.70235 4.77633 4.82989 4.85110 4.87120 4.89236 4.91317 4.93476 5.07929 5.11030 5.19367 5.19701 5.22534 5.47612 5.76012 5.91054 6.31664 6.36227 6.37806 6.38895 6.39445 6.40842 6.41755 6.43654 6.46640 6.48636 6.50631 6.72120 6.72879 6.76344 6.79955 23.51022 23.56517 23.67167 23.69451 23.85428 23.90889 23.91788 23.96131 23.97945 23.99110 24.00783 24.04502 24.06655 24.07673 24.09389 24.09666 24.13774 24.17992 24.18472 35.64889 35.67875 49.97287 50.01325 66.75338 66.77552 66.81374 66.82241 66.83961 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184080 -0.163662 -0.612406 0.697264 0.022889 0.109088 -0.344924 0.179906 -0.131645 0.097123 -0.076732 -0.088482 -0.129776 0.177061 0.189340 -0.374438 0.989835 -0.819157 -0.038835 -0.091137 0.177581 -0.106439 0.179756 0.178697 0.190191 -0.448089 -0.327498 -0.167596 -0.085819 -0.252736 0.184491 0.018622 0.205370 0.244428 -0.245965 -0.154830 0.040299 0.196730 0.397413 -0.00000 0.3704 -0.2283 -2.3750 2.4145 -185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058 -24.2846 9.2663 15.0183 14.8710 -28.2284 -8.1058 -153.5445 0.7931 2.7335 28.7960 33.1277 -31.3121 -21.7461 2.3528 -29.0681 -7.4766 -6944.6404 -2652.2909 -1683.6164 242.9220 -350.7817 39.0607 -132.1723 5.0115 -70.2826 -1418.8711 -1247.7024 -824.9036 -89.4472 -41.6134 4.6350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Wavefunction CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.301899 RMSD=5.678e-09 Dipole=0.3150466,0.189686,-0.8758656 Quadrupole=-7.2561543,4.9115073,2.344647,-10.8579638,-10.7190135,-23.9614073 PG=C01 [X(C19H11F5N2O2)] 0 -1.1292115672 0.1956118962 -0.6785932324 0 -1.2651134177 -0.4150508499 0.2003445272 0 -1.9326930477 -1.6338750385 0.122187103 0 -2.5307433145 -2.068837162 -1.1837403374 0 -2.0793183774 -2.4589217914 1.2386202582 0 -1.5428180143 -2.0479257172 2.4552854817 0 -0.8751624589 -0.8298256922 2.5569410496 0 -0.4427188033 -0.5023571686 3.4942509274 0 -0.7424955938 -0.0256993801 1.4298114882 0 0.0321969107 1.1152983614 1.5938026974 0 -3.885598716 -1.9032551163 -1.2066840068 0 -2.3154534724 -3.3848964177 -1.4356597648 0 -2.050317535 -1.3831871212 -2.2454365599 0 -1.6417730419 -2.6785046596 3.3303301394 0 1.833632486 4.6348835849 -0.5552610323 0 0.9487925891 4.0658925573 -0.2967827043 0 1.0804009581 2.8929514166 0.4437983972 0 -0.0977645865 2.2084176989 0.7711952246 0 -1.3093257501 2.6006047992 0.4169025647 0 -1.4103547224 3.7107705432 -0.3302440049 0 -2.4142299021 3.9994695756 -0.6213064211 0 -0.3145243353 4.4760432512 -0.7091714325 0 -0.4495413565 5.370205545 -1.3034971441 0 -2.59847306 -3.4055352196 1.1575278485 0 2.433773563 2.4935465476 0.9462701004 0 3.1257243812 3.3184240933 1.5557147938 0 2.8899731514 1.2340881734 0.7277141178 0 0.7524726662 -2.8924426613 -2.2871920074 0 1.2720151646 -1.868737727 -1.5595829198 0 1.3434047399 -0.609932834 -2.1310304837 0 0.9936252351 -0.4503638733 -3.1423512806 0 1.883541385 0.429652701 -1.3787830771 0 1.9727922507 1.4187177027 -1.8085769685 0 2.317801446 0.2147226489 -0.0693766597 0 2.2127431369 -1.0759440703 0.4500592078 0 2.6221421386 -1.2918854591 1.7243741481 0 1.7029341362 -2.1386594323 -0.2712891848 0 1.6233073684 -3.1255535206 0.1641637015 0 3.7425866096 1.0029434955 1.2279081335 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1956,-.6786;-1.2651,-.4151,.2003;-1.9327,-1.6339,.1222;-2.5307,-2.0688,-1.1837;-2.0793,-2.4589,1.2386;-1.5428,-2.0479,2.4553;-.8752,-.8298,2.5569;-.4427,-.5024,3.4943;-.7425,-.0257,1.4298;.0322,1.1153,1.5938;-3.8856,-1.9033,-1.2067;-2.3155,-3.3849,-1.4357;-2.0503,-1.3832,-2.2454;-1.6418,-2.6785,3.3303;1.8336,4.6349,-.5553;.9488,4.0659,-.2968;1.0804,2.893,.4438;-.0978,2.2084,.7712;-1.3093,2.6006,.4169;-1.4104,3.7108,-.3302;-2.4142,3.9995,-.6213;-.3145,4.476,-.7092;-.4495,5.3702,-1.3035;-2.5985,-3.4055,1.1575;2.4338,2.4935,.9463;3.1257,3.3184,1.5557;2.89,1.2341,.7277;.7525,-2.8924,-2.2872;1.272,-1.8687,-1.5596;1.3434,-.6099,-2.131;.9936,-.4504,-3.1424;1.8835,.4297,-1.3788;1.9728,1.4187,-1.8086;2.3178,.2147,-.0694;2.2127,-1.0759,.4501;2.6221,-1.2919,1.7244;1.7029,-2.1387,-.2713;1.6233,-3.1256,.1642;3.7426,1.0029,1.2279; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/water/CO #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 CONF6 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 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2782.4118102755 39 39 39 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 -0.0507577866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.078847 0.000000 2.152639 1.391871 0.000000 2.710571 2.500504 1.500767 0.000000 3.409540 2.432767 1.395931 2.494751 0.000000 3.876303 2.797885 2.401414 3.770801 1.391770 0.000000 3.403637 2.424386 2.773607 4.274201 2.417005 1.392791 0.000000 4.286148 3.396141 3.856316 5.356987 3.405066 2.162972 1.082956 0.000000 2.154971 1.391515 2.390121 3.768673 2.782844 2.404478 1.390914 2.139855 0.000000 2.712651 2.442685 3.685702 4.941875 4.166497 3.637143 2.352540 2.540484 1.388855 0.000000 3.504539 3.325872 2.377458 1.365129 3.090457 4.349663 4.937596 5.992890 4.511698 5.683618 0.000000 3.847124 3.549607 2.374756 1.357139 2.839888 4.186157 4.954158 6.010007 4.687145 5.911079 2.170955 0.000000 2.407497 2.745119 2.383762 1.352081 3.646464 4.774539 4.974940 6.025301 4.130450 5.031804 2.172035 2.175517 0.000000 4.959308 3.880967 3.386453 4.640991 2.148235 1.083109 2.145562 2.490024 3.384974 4.495625 5.120573 4.864925 5.738809 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4.431694 5.363586 3.252622 3.539108 2.081887 2.695783 2.601560 4.034531 4.761028 0.000000 C19H11F5N2O2 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 0 383.2075159999998 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0.2723968 0.1535429 0.1349870 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= 682 RedAO= T EigKep= 1.13D-06 NBF= 682 NBsUse= 678 1.00D-06 EigRej= 9.48D-07 NBFU= 678 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= 706 706 706 706 706 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30189897944 -1490.30189898 1 1.484915302546e+03 -9.062687168314e+03 3.305094845367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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 4.2672 290.55 0.0508 0.000 100 101 0.68632 -1490.14508109 2 Singlet-A 4.5022 275.39 0.0646 0.000 99 101 0.67515 100 102 0.14131 3 Singlet-A 4.6769 265.10 0.0491 0.000 99 101 -0.14018 100 102 0.65479 4 Singlet-A 4.8333 256.52 0.0596 0.000 97 102 0.10757 98 101 -0.11759 99 102 -0.22691 100 103 0.56438 100 104 0.14498 5 Singlet-A 4.8746 254.35 0.1100 0.000 95 101 0.11364 96 101 -0.10617 98 101 0.19491 99 102 0.53802 99 103 0.14799 100 103 0.26875 100 105 -0.11760 6 Singlet-A 4.9139 252.31 0.0115 0.000 95 101 0.48939 96 101 -0.19847 97 101 0.29599 98 101 -0.13683 99 103 -0.10053 100 102 0.10829 100 104 0.12444 7 Singlet-A 4.9668 249.62 0.0107 0.000 95 101 0.10098 98 101 0.16023 99 102 -0.26109 99 103 0.55275 99 104 0.15174 100 103 -0.13049 8 Singlet-A 5.0180 247.08 0.0174 0.000 96 101 0.12653 98 101 -0.23825 99 102 0.22459 99 103 0.29749 99 104 -0.14090 100 103 -0.19163 100 104 0.43876 100 105 0.10087 9 Singlet-A 5.0785 244.14 0.1004 0.000 96 101 0.10936 98 101 0.42889 99 103 -0.15813 99 104 0.20413 100 104 0.43845 10 Singlet-A 5.1509 240.70 0.0301 0.000 96 101 -0.25574 98 101 -0.29415 99 104 0.49284 100 104 0.14809 PT20625.700S Mon Feb 6 16:13:28 2023 -24.72305 -24.72057 -24.71769 -24.70920 -24.70200 -19.18544 -19.11710 -14.36680 -14.33093 -10.43785 -10.30701 -10.29048 -10.27987 -10.27463 -10.25615 -10.23885 -10.22400 -10.21176 -10.21070 -10.20628 -10.19887 -10.19654 -10.19510 -10.19100 -10.19049 -10.18952 -10.18854 -10.18827 -1.32519 -1.24741 -1.23984 -1.23928 -1.23390 -1.11007 -1.06563 -0.96579 -0.96086 -0.88597 -0.87983 -0.83285 -0.80812 -0.78608 -0.77804 -0.76896 -0.75988 -0.71876 -0.68706 -0.67347 -0.65763 -0.64857 -0.64466 -0.62257 -0.60713 -0.60419 -0.59956 -0.58511 -0.58330 -0.56340 -0.54902 -0.53986 -0.53123 -0.51466 -0.51162 -0.50329 -0.49454 -0.49365 -0.48611 -0.48523 -0.48101 -0.47693 -0.46504 -0.46069 -0.45778 -0.45016 -0.44594 -0.44229 -0.43903 -0.43683 -0.43089 -0.42427 -0.42023 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0.96288 0.96881 0.97472 0.98203 0.99237 0.99484 0.99996 1.00773 1.01271 1.01955 1.03100 1.03207 1.03874 1.05310 1.05692 1.06964 1.07324 1.08353 1.08528 1.08972 1.09852 1.10624 1.10889 1.11617 1.13176 1.13441 1.14408 1.14907 1.16226 1.16962 1.17542 1.17981 1.18469 1.20403 1.21446 1.22127 1.23292 1.23965 1.25472 1.26127 1.26925 1.30524 1.31152 1.32831 1.33799 1.35295 1.37036 1.37926 1.38383 1.40749 1.41619 1.42303 1.43176 1.44287 1.45090 1.45688 1.45815 1.47626 1.48013 1.48910 1.49133 1.49449 1.50267 1.50532 1.51793 1.51833 1.52281 1.53684 1.54048 1.54366 1.54860 1.55691 1.55944 1.56795 1.57089 1.57624 1.57961 1.58151 1.58309 1.59478 1.60163 1.60500 1.61350 1.62032 1.62340 1.63633 1.65193 1.65992 1.66396 1.67376 1.67997 1.68658 1.69753 1.70760 1.71968 1.72351 1.73002 1.73518 1.74615 1.76035 1.76296 1.77256 1.78022 1.78775 1.79069 1.80883 1.82061 1.82358 1.84858 1.84982 1.85620 1.86882 1.87786 1.88561 1.89672 1.90677 1.92238 1.92907 1.93327 1.93733 1.94817 1.94957 1.95938 1.96211 1.96911 1.97750 1.98093 1.99491 2.00436 2.00756 2.00973 2.02666 2.03320 2.04608 2.05212 2.05989 2.07512 2.09336 2.10218 2.10822 2.11431 2.11961 2.12890 2.13879 2.14526 2.15573 2.16644 2.19216 2.20517 2.21859 2.23244 2.25970 2.26809 2.27536 2.28809 2.29663 2.31156 2.32488 2.34589 2.35622 2.37052 2.39476 2.41362 2.42701 2.43716 2.44568 2.47766 2.49024 2.50135 2.52800 2.56270 2.57107 2.58158 2.59472 2.61304 2.65508 2.66190 2.67170 2.68879 2.70159 2.72026 2.72695 2.73668 2.74254 2.75139 2.75918 2.76525 2.77138 2.77854 2.78086 2.79291 2.79519 2.79926 2.80934 2.81815 2.82312 2.83274 2.83626 2.85524 2.85872 2.86275 2.87639 2.88494 2.88903 2.89701 2.90471 2.91071 2.93533 2.94495 2.94594 2.95386 2.96049 2.98110 2.98430 2.98820 3.01262 3.02303 3.05479 3.06746 3.08054 3.10036 3.10627 3.11230 3.15212 3.16001 3.17256 3.17715 3.19299 3.19708 3.22183 3.24748 3.26365 3.30795 3.33269 3.36100 3.36903 3.38319 3.39580 3.40627 3.44230 3.45240 3.50036 3.52333 3.53283 3.53954 3.55943 3.57315 3.61993 3.63541 3.66319 3.67364 3.70702 3.71322 3.73176 3.74514 3.75146 3.76745 3.77023 3.77734 3.77934 3.78218 3.78462 3.79890 3.85422 3.86842 3.90678 3.91611 3.92719 3.95750 3.95916 3.96580 3.97043 3.97953 3.98843 4.00722 4.02652 4.03156 4.10377 4.10533 4.10999 4.12075 4.12620 4.14469 4.15714 4.17201 4.18413 4.19661 4.21118 4.27984 4.42882 4.51217 4.70235 4.77633 4.82989 4.85110 4.87120 4.89236 4.91317 4.93476 5.07929 5.11030 5.19367 5.19701 5.22534 5.47612 5.76012 5.91054 6.31664 6.36227 6.37806 6.38895 6.39445 6.40842 6.41755 6.43654 6.46640 6.48636 6.50631 6.72120 6.72879 6.76344 6.79955 23.51022 23.56517 23.67167 23.69451 23.85428 23.90889 23.91788 23.96131 23.97945 23.99110 24.00783 24.04502 24.06655 24.07673 24.09389 24.09666 24.13774 24.17992 24.18472 35.64889 35.67875 49.97287 50.01325 66.75338 66.77552 66.81374 66.82241 66.83961 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184080 -0.163662 -0.612406 0.697264 0.022889 0.109088 -0.344924 0.179906 -0.131645 0.097123 -0.076732 -0.088482 -0.129776 0.177061 0.189340 -0.374438 0.989835 -0.819157 -0.038835 -0.091137 0.177581 -0.106439 0.179756 0.178697 0.190191 -0.448089 -0.327498 -0.167596 -0.085819 -0.252736 0.184491 0.018622 0.205370 0.244428 -0.245965 -0.154830 0.040299 0.196730 0.397413 -0.00000 0.3704 -0.2283 -2.3750 2.4145 -185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058 -24.2846 9.2663 15.0183 14.8710 -28.2284 -8.1058 -153.5445 0.7931 2.7335 28.7960 33.1277 -31.3121 -21.7461 2.3528 -29.0681 -7.4766 -6944.6404 -2652.2909 -1683.6164 242.9220 -350.7817 39.0607 -132.1723 5.0115 -70.2826 -1418.8711 -1247.7024 -824.9036 -89.4472 -41.6134 4.6350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Electronic spectrum CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.301899 RMSD=5.504e-09 PG=C01 [X(C19H11F5N2O2)] 0 -1.1292115672 0.1956118962 -0.6785932324 0 -1.2651134177 -0.4150508499 0.2003445272 0 -1.9326930477 -1.6338750385 0.122187103 0 -2.5307433145 -2.068837162 -1.1837403374 0 -2.0793183774 -2.4589217914 1.2386202582 0 -1.5428180143 -2.0479257172 2.4552854817 0 -0.8751624589 -0.8298256922 2.5569410496 0 -0.4427188033 -0.5023571686 3.4942509274 0 -0.7424955938 -0.0256993801 1.4298114882 0 0.0321969107 1.1152983614 1.5938026974 0 -3.885598716 -1.9032551163 -1.2066840068 0 -2.3154534724 -3.3848964177 -1.4356597648 0 -2.050317535 -1.3831871212 -2.2454365599 0 -1.6417730419 -2.6785046596 3.3303301394 0 1.833632486 4.6348835849 -0.5552610323 0 0.9487925891 4.0658925573 -0.2967827043 0 1.0804009581 2.8929514166 0.4437983972 0 -0.0977645865 2.2084176989 0.7711952246 0 -1.3093257501 2.6006047992 0.4169025647 0 -1.4103547224 3.7107705432 -0.3302440049 0 -2.4142299021 3.9994695756 -0.6213064211 0 -0.3145243353 4.4760432512 -0.7091714325 0 -0.4495413565 5.370205545 -1.3034971441 0 -2.59847306 -3.4055352196 1.1575278485 0 2.433773563 2.4935465476 0.9462701004 0 3.1257243812 3.3184240933 1.5557147938 0 2.8899731514 1.2340881734 0.7277141178 0 0.7524726662 -2.8924426613 -2.2871920074 0 1.2720151646 -1.868737727 -1.5595829198 0 1.3434047399 -0.609932834 -2.1310304837 0 0.9936252351 -0.4503638733 -3.1423512806 0 1.883541385 0.429652701 -1.3787830771 0 1.9727922507 1.4187177027 -1.8085769685 0 2.317801446 0.2147226489 -0.0693766597 0 2.2127431369 -1.0759440703 0.4500592078 0 2.6221421386 -1.2918854591 1.7243741481 0 1.7029341362 -2.1386594323 -0.2712891848 0 1.6233073684 -3.1255535206 0.1641637015 0 3.7425866096 1.0029434955 1.2279081335 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1292,.1956,-.6786;-1.2651,-.4151,.2003;-1.9327,-1.6339,.1222;-2.5307,-2.0688,-1.1837;-2.0793,-2.4589,1.2386;-1.5428,-2.0479,2.4553;-.8752,-.8298,2.5569;-.4427,-.5024,3.4943;-.7425,-.0257,1.4298;.0322,1.1153,1.5938;-3.8856,-1.9033,-1.2067;-2.3155,-3.3849,-1.4357;-2.0503,-1.3832,-2.2454;-1.6418,-2.6785,3.3303;1.8336,4.6349,-.5553;.9488,4.0659,-.2968;1.0804,2.893,.4438;-.0978,2.2084,.7712;-1.3093,2.6006,.4169;-1.4104,3.7108,-.3302;-2.4142,3.9995,-.6213;-.3145,4.476,-.7092;-.4495,5.3702,-1.3035;-2.5985,-3.4055,1.1575;2.4338,2.4935,.9463;3.1257,3.3184,1.5557;2.89,1.2341,.7277;.7525,-2.8924,-2.2872;1.272,-1.8687,-1.5596;1.3434,-.6099,-2.131;.9936,-.4504,-3.1424;1.8835,.4297,-1.3788;1.9728,1.4187,-1.8086;2.3178,.2147,-.0694;2.2127,-1.0759,.4501;2.6221,-1.2919,1.7244;1.7029,-2.1387,-.2713;1.6233,-3.1256,.1642;3.7426,1.0029,1.2279; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/water/CO #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 CONF6 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 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 1359 A 1191 A 1191 1745 1359 100 100 2782.4118102755 39 39 39 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 -0.0507577866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.078847 0.000000 2.152639 1.391871 0.000000 2.710571 2.500504 1.500767 0.000000 3.409540 2.432767 1.395931 2.494751 0.000000 3.876303 2.797885 2.401414 3.770801 1.391770 0.000000 3.403637 2.424386 2.773607 4.274201 2.417005 1.392791 0.000000 4.286148 3.396141 3.856316 5.356987 3.405066 2.162972 1.082956 0.000000 2.154971 1.391515 2.390121 3.768673 2.782844 2.404478 1.390914 2.139855 0.000000 2.712651 2.442685 3.685702 4.941875 4.166497 3.637143 2.352540 2.540484 1.388855 0.000000 3.504539 3.325872 2.377458 1.365129 3.090457 4.349663 4.937596 5.992890 4.511698 5.683618 0.000000 3.847124 3.549607 2.374756 1.357139 2.839888 4.186157 4.954158 6.010007 4.687145 5.911079 2.170955 0.000000 2.407497 2.745119 2.383762 1.352081 3.646464 4.774539 4.974940 6.025301 4.130450 5.031804 2.172035 2.175517 0.000000 4.959308 3.880967 3.386453 4.640991 2.148235 1.083109 2.145562 2.490024 3.384974 4.495625 5.120573 4.864925 5.738809 0.000000 5.338613 5.972856 7.344486 8.023879 8.297666 8.069929 6.847366 6.926151 5.683131 4.500125 8.710982 9.072314 7.359276 8.981198 0.000000 4.409416 5.022685 6.400457 7.108359 7.355278 7.152676 5.953034 6.097306 4.752127 3.622219 7.734984 8.213805 6.518005 8.084174 1.083284 0.000000 3.663030 4.062461 5.447415 6.348905 6.265630 5.944714 4.706237 4.811785 3.579622 2.362476 7.098510 7.380756 5.942957 6.839841 2.144716 1.393403 0.000000 2.686477 2.927655 4.307132 5.294910 5.092062 4.800083 3.608900 3.857762 2.416761 1.374221 5.930055 6.408862 5.080566 5.728450 3.373058 2.384549 1.401374 0.000000 2.648876 3.023745 4.290252 5.085038 5.183331 5.081177 4.066462 4.455273 2.871368 2.321834 5.436724 6.345905 4.848476 6.038839 3.868020 2.784872 2.407693 1.321822 0.000000 3.543548 4.162334 5.389134 5.948747 6.401090 6.398383 5.407336 5.771787 4.183902 3.538275 6.197763 7.238069 5.479591 7.367238 3.380543 2.385960 2.733465 2.278843 1.341977 0.000000 4.015456 4.635037 5.702564 6.095429 6.729213 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4.118783 5.200504 3.624750 4.500085 2.362209 1.355772 0.000000 3.692664 3.464473 3.691533 4.331451 4.085074 4.239970 4.044566 4.632559 3.652187 4.105870 5.671162 4.365353 4.307539 4.944710 6.780753 6.250268 5.120157 4.819374 5.657556 6.626604 7.399336 6.929370 7.879191 4.706230 4.844988 5.928072 3.712478 2.352750 1.385009 2.434113 3.405357 2.802747 3.884715 2.440745 1.381887 2.354706 0.000000 4.395081 3.961200 3.856424 4.493287 3.912581 4.053994 4.151879 4.715835 4.099754 4.749771 5.807003 4.259170 4.726260 4.570034 7.796550 7.237703 6.049409 5.637537 6.438408 7.495523 8.227067 7.893173 8.867280 4.346101 5.730867 6.761547 4.574769 2.611865 2.162012 3.416813 4.299556 3.884314 4.966311 3.419694 2.151760 2.606581 1.081628 0.000000 5.293482 5.305059 6.354859 7.389625 6.773419 6.224931 5.142857 4.991896 4.605956 3.730080 8.518359 7.940251 7.163482 6.853070 4.473789 4.417196 3.357706 4.050932 5.360230 6.026024 7.092613 5.681096 6.561625 7.723256 2.003549 2.418559 1.015171 6.039101 4.703231 4.431694 5.363586 3.252622 3.539108 2.081887 2.695783 2.601560 4.034531 4.761028 0.000000 C19H11F5N2O2 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 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5958,1.1326,-.4869;-.9975,.844,.4719;-2.3724,.7473,.666;-3.306,1.1169,-.4494;-2.9101,.3322,1.8855;-2.0462,.0084,2.9275;-.6672,.1027,2.7564;.0173,-.1569,3.5544;-.1562,.519,1.5315;1.2269,.4769,1.4122;-3.877,2.3414,-.2544;-4.3378,.2432,-.5678;-2.6997,1.1728,-1.6565;-2.4461,-.3216,3.8785;4.6556,1.0534,-1.4449;3.7751,1.4637,-.9655;3.0176,.6576,-.1182;1.9025,1.245,.4945;1.5278,2.4994,.3123;2.2477,3.2464,-.5389;1.9077,4.266,-.683;3.3768,2.7759,-1.1976;3.9303,3.4218,-1.8665;-3.9824,.2594,2.0164;3.4896,-.7313,.1847;4.6564,-.9116,.5545;2.6367,-1.7784,.0494;-2.5055,-1.9862,-2.0003;-1.2395,-1.924,-1.5098;-.2713,-1.2547,-2.2384;-.5231,-.794,-3.1844;1.0235,-1.2032,-1.7295;1.8053,-.7065,-2.289;1.333,-1.7886,-.5003;.3105,-2.4428,.1875;.5991,-3.0052,1.3869;-.9817,-2.5348,-.2938;-1.7555,-3.0387,.2694;2.9879,-2.6571,.4169; 0.2723968 0.1535429 0.1349870 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= 1191 RedAO= T EigKep= 1.01D-06 NBF= 1191 NBsUse= 1185 1.00D-06 EigRej= 7.42D-07 NBFU= 1185 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= 1341 1341 1341 1341 1341 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30543151659 -1490.35344065515 -0.048009138566 -1490.40171078111 -0.048270125951 -1490.40228632141 -0.000575540304 -1490.40234202213 -0.000055700716 -1490.40234612634 -0.000004104219 -1490.40234728089 -0.000001154543 -1490.40234733288 -0.000000051989 -1490.40234734119 -0.000000008313 -1490.40234734139 -0.000000000197 -1490.40234734133 0.000000000057 -1490.40234734163 -0.000000000296 -1490.40234734 12 1.484409827330e+03 -9.062895328204e+03 3.305708032111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904242 LenY= 11319056002 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. 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1.43844 1.44410 1.44618 1.44952 1.45273 1.46176 1.46556 1.46811 1.47554 1.47895 1.48034 1.49085 1.50040 1.50210 1.50557 1.50839 1.51283 1.51433 1.52076 1.52296 1.53429 1.53958 1.54792 1.55045 1.55649 1.56161 1.56319 1.56872 1.57980 1.58250 1.58336 1.58530 1.59603 1.60320 1.60475 1.60980 1.62311 1.62481 1.62803 1.63525 1.64474 1.64782 1.65604 1.65863 1.66532 1.66934 1.67231 1.67843 1.68731 1.69208 1.70190 1.71165 1.71652 1.72109 1.72706 1.72792 1.73432 1.73741 1.74056 1.75481 1.75650 1.77143 1.77462 1.78556 1.78808 1.79199 1.79982 1.80733 1.81897 1.82027 1.83032 1.83515 1.84083 1.84324 1.85074 1.86424 1.87483 1.88632 1.89203 1.89785 1.90360 1.91543 1.92317 1.93125 1.93324 1.93841 1.94744 1.95552 1.95899 1.97164 1.97736 1.98445 1.99108 1.99566 2.00817 2.01399 2.02150 2.02797 2.03216 2.03551 2.04260 2.05060 2.05460 2.06599 2.07191 2.07699 2.08762 2.09145 2.10820 2.11458 2.12043 2.12780 2.13187 2.14512 2.15518 2.16430 2.17320 2.19190 2.19463 2.19527 2.21123 2.21758 2.23144 2.24870 2.25283 2.26883 2.27107 2.27613 2.28300 2.30413 2.31342 2.32045 2.33430 2.35144 2.35886 2.36485 2.37727 2.39119 2.39614 2.39975 2.41226 2.41527 2.42466 2.43524 2.45026 2.45779 2.47499 2.48277 2.49428 2.50118 2.51415 2.52197 2.52901 2.53841 2.56018 2.57196 2.57969 2.59065 2.62103 2.62312 2.63397 2.63604 2.64856 2.65964 2.67580 2.68935 2.69908 2.70665 2.70906 2.71905 2.73588 2.75032 2.75999 2.76881 2.77184 2.78057 2.78512 2.79281 2.81319 2.81457 2.82122 2.82690 2.83561 2.84182 2.85049 2.85227 2.86275 2.86904 2.87946 2.88218 2.89040 2.90084 2.90749 2.90940 2.91891 2.92434 2.93048 2.93622 2.95118 2.95488 2.95792 2.96292 2.97402 2.98412 2.98864 2.99710 3.00819 3.01086 3.01744 3.02302 3.03533 3.04323 3.05149 3.05773 3.06766 3.08161 3.08921 3.09759 3.10437 3.11654 3.12784 3.13485 3.14112 3.14688 3.15433 3.16674 3.17246 3.17424 3.18307 3.19539 3.19817 3.21064 3.21207 3.22142 3.22669 3.23082 3.23930 3.24414 3.25180 3.25978 3.26653 3.27506 3.27762 3.28886 3.29627 3.30485 3.30935 3.31335 3.31963 3.33134 3.33690 3.34305 3.34906 3.35286 3.36715 3.37122 3.37735 3.38304 3.38916 3.40072 3.40621 3.41613 3.41884 3.41918 3.42569 3.43697 3.44067 3.44370 3.45502 3.46423 3.46546 3.47196 3.48611 3.48809 3.50070 3.50214 3.51332 3.52858 3.52998 3.53643 3.55258 3.55637 3.56151 3.57288 3.58528 3.59077 3.59288 3.59453 3.60324 3.61521 3.62386 3.63129 3.64081 3.64561 3.65168 3.66306 3.66586 3.67616 3.69325 3.69974 3.70289 3.70817 3.71074 3.72020 3.72637 3.73396 3.75042 3.76707 3.76994 3.77550 3.78011 3.79075 3.80014 3.81112 3.83242 3.84168 3.84432 3.85221 3.86368 3.86904 3.88047 3.89730 3.91452 3.93128 3.94403 3.97745 3.99196 4.00132 4.01250 4.03266 4.04381 4.05292 4.07832 4.09402 4.10780 4.12596 4.12887 4.13930 4.15113 4.15962 4.17699 4.19363 4.20159 4.21142 4.21551 4.22433 4.24232 4.25370 4.26043 4.27502 4.27839 4.28901 4.29403 4.30175 4.31335 4.32292 4.33273 4.33538 4.33979 4.34806 4.35295 4.35578 4.36368 4.37282 4.37483 4.38248 4.39863 4.40440 4.41123 4.42210 4.43000 4.44674 4.45626 4.46062 4.46675 4.47907 4.48543 4.48779 4.49425 4.50176 4.51127 4.53597 4.54531 4.55924 4.57999 4.58366 4.59089 4.60588 4.61240 4.62470 4.63798 4.66007 4.67100 4.68033 4.68845 4.69748 4.70179 4.70922 4.71356 4.71629 4.72448 4.73063 4.73200 4.74202 4.75239 4.75294 4.76249 4.77140 4.77503 4.77710 4.78387 4.79402 4.80116 4.80943 4.83657 4.85269 4.86492 4.87160 4.88082 4.89791 4.90606 4.91596 4.93098 4.93896 4.94122 4.96818 4.97464 4.99320 4.99991 5.01384 5.04456 5.05127 5.08340 5.09420 5.14604 5.15177 5.18075 5.18966 5.20823 5.23112 5.24869 5.26193 5.26689 5.28811 5.29998 5.32835 5.37320 5.38359 5.40913 5.43094 5.45192 5.46651 5.50135 5.52719 5.53416 5.59678 5.63130 5.64485 5.69133 5.69824 5.73461 5.73591 5.78066 5.80841 5.85031 5.86498 5.89962 5.92873 5.95559 5.98554 5.99567 6.02488 6.02793 6.03483 6.07647 6.11882 6.13674 6.19919 6.26187 6.31275 6.36004 6.41106 6.47498 6.48686 6.50839 6.51330 6.52717 6.54188 6.55190 6.56577 6.58319 6.59579 6.59924 6.60628 6.62134 6.62513 6.62628 6.63086 6.63796 6.64348 6.65590 6.66777 6.68052 6.70599 6.72569 6.73123 6.73265 6.73913 6.74339 6.75510 6.75688 6.77498 6.77745 6.80973 6.84362 6.85338 6.85905 6.86878 6.88725 6.89041 6.90686 6.93145 6.93200 6.95046 6.96966 6.97824 6.99640 7.01077 7.04727 7.09368 7.11078 7.12958 7.14247 7.15068 7.18160 7.18423 7.19196 7.22317 7.23524 7.25551 7.26415 7.27827 7.28461 7.29567 7.30233 7.31139 7.31855 7.32574 7.33143 7.34809 7.35453 7.36753 7.37857 7.38101 7.38828 7.39605 7.41018 7.42013 7.42898 7.44171 7.44886 7.45720 7.46805 7.47678 7.48310 7.48532 7.49268 7.50257 7.52401 7.53421 7.55201 7.55458 7.56255 7.57244 7.61054 7.61233 7.61550 7.61944 7.63441 7.64330 7.65266 7.66191 7.67991 7.70298 7.71318 7.72158 7.74058 7.74397 7.75649 7.78553 7.80104 7.84248 7.86335 7.87014 7.91808 7.94287 7.96994 7.97780 7.98017 7.98460 7.99177 8.00489 8.03671 8.05671 8.09294 8.10548 8.11493 8.12106 8.14143 8.18126 8.24080 8.25771 8.27236 8.29305 8.31636 8.32254 8.34166 8.36368 8.39043 8.42341 8.43885 8.45773 8.50543 8.53861 8.63478 8.77449 8.84878 8.89698 8.94609 8.98911 9.10312 9.13820 9.36621 9.39999 10.38789 10.43627 10.53909 10.66875 10.71527 10.82338 11.16530 11.19854 11.40815 11.50038 14.40667 14.42766 14.51544 14.53161 14.65402 14.66302 14.81064 15.07493 15.11669 15.13957 19.29114 19.30353 19.32521 19.33532 19.34835 19.35595 19.35806 19.36317 19.36916 19.37431 19.37664 19.39049 19.40491 19.41419 19.42374 19.44993 19.46388 19.47111 19.48345 19.49525 19.62409 19.74634 19.77026 19.84895 19.86797 24.10066 24.13627 24.33377 24.43040 24.93456 24.98064 24.98568 25.01287 25.01740 25.11831 25.21261 25.39624 25.40509 25.41069 25.42057 25.44438 25.68345 25.81103 25.82342 36.16739 36.35749 50.33136 50.44543 66.97978 67.03857 67.04483 67.06228 67.06835 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.144592 -0.356043 0.121782 1.658438 -0.409386 -0.013238 -0.316266 0.168648 0.673159 -0.674834 -0.440376 -0.470295 -0.517791 0.161026 0.164844 -0.150716 0.260341 0.875830 -1.059770 0.052993 0.165131 -0.298402 0.163910 0.164315 1.039036 -0.897296 -1.108835 -0.546446 0.669807 -0.702712 0.172055 0.249858 0.182850 1.180004 0.364308 -0.572753 -0.555166 0.188870 0.268530 -0.00000 0.2577 -0.2983 -2.2903 2.3240 -184.8699 -151.4126 -145.9260 14.5256 -27.3350 -7.8999 -24.1338 9.3235 14.8102 14.5256 -27.3350 -7.8999 -156.8727 -0.2514 2.1395 26.9523 32.1473 -31.6263 -21.7634 1.7712 -28.1351 -7.5594 -6912.5051 -2643.4495 -1684.3883 238.0430 -338.9674 31.7900 -130.2972 11.1646 -69.0212 -1413.1930 -1244.8936 -820.7903 -84.5029 -38.4496 3.8756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Single Point CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.4023473 RMSD=3.153e-09 Dipole=0.309185,0.1337239,-0.8500009 Quadrupole=-7.0541192,4.6080767,2.4460425,-10.8651146,-10.4333658,-23.3317292 PG=C01 [X(C19H11F5N2O2)] 0 -1.1292115672 0.1956118962 -0.6785932324 0 -1.2651134177 -0.4150508499 0.2003445272 0 -1.9326930477 -1.6338750385 0.122187103 0 -2.5307433145 -2.068837162 -1.1837403374 0 -2.0793183774 -2.4589217914 1.2386202582 0 -1.5428180143 -2.0479257172 2.4552854817 0 -0.8751624589 -0.8298256922 2.5569410496 0 -0.4427188033 -0.5023571686 3.4942509274 0 -0.7424955938 -0.0256993801 1.4298114882 0 0.0321969107 1.1152983614 1.5938026974 0 -3.885598716 -1.9032551163 -1.2066840068 0 -2.3154534724 -3.3848964177 -1.4356597648 0 -2.050317535 -1.3831871212 -2.2454365599 0 -1.6417730419 -2.6785046596 3.3303301394 0 1.833632486 4.6348835849 -0.5552610323 0 0.9487925891 4.0658925573 -0.2967827043 0 1.0804009581 2.8929514166 0.4437983972 0 -0.0977645865 2.2084176989 0.7711952246 0 -1.3093257501 2.6006047992 0.4169025647 0 -1.4103547224 3.7107705432 -0.3302440049 0 -2.4142299021 3.9994695756 -0.6213064211 0 -0.3145243353 4.4760432512 -0.7091714325 0 -0.4495413565 5.370205545 -1.3034971441 0 -2.59847306 -3.4055352196 1.1575278485 0 2.433773563 2.4935465476 0.9462701004 0 3.1257243812 3.3184240933 1.5557147938 0 2.8899731514 1.2340881734 0.7277141178 0 0.7524726662 -2.8924426613 -2.2871920074 0 1.2720151646 -1.868737727 -1.5595829198 0 1.3434047399 -0.609932834 -2.1310304837 0 0.9936252351 -0.4503638733 -3.1423512806 0 1.883541385 0.429652701 -1.3787830771 0 1.9727922507 1.4187177027 -1.8085769685 0 2.317801446 0.2147226489 -0.0693766597 0 2.2127431369 -1.0759440703 0.4500592078 0 2.6221421386 -1.2918854591 1.7243741481 0 1.7029341362 -2.1386594323 -0.2712891848 0 1.6233073684 -3.1255535206 0.1641637015 0 3.7425866096 1.0029434955 1.2279081335