Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF7 water EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 612 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C19H14F3NO)] C1[X(C19H14F3NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 315.20460959999986 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2041,.2932,.8915;-4.1522,.4736,.7101;-3.3769,-.4445,.0058;-4.0415,-1.6847,-.5021;-2.0295,-.2105,-.2133;-1.4341,.9614,.2571;-2.2161,1.8738,.9596;-1.7665,2.7799,1.3454;-3.5649,1.6327,1.1818;-3.2361,-2.4486,-1.2448;-5.1102,-1.3953,-1.2596;-4.4868,-2.4529,.5031;-4.157,2.3519,1.7306;-1.436,-.9161,-.7766;-.0122,1.2461,-.0129;1.0068,.2591,.2814;2.3619,.6781,-.0246;2.5986,1.9242,-.5182;.3323,2.4678,-.5088;.7436,-.8456,.7843;1.6111,2.8164,-.7536;-.4137,3.2154,-.7412;1.9359,4.1007,-1.3653;2.18,3.9722,-2.4181;2.7835,4.5477,-.8523;1.0853,4.7697,-1.2784;3.5984,2.2597,-.7605;6.5564,-.2197,1.7219;5.7074,-.5912,1.1626;5.7098,-1.8883,.6702;6.5613,-2.5347,.8389;4.6113,-2.3521,-.0432;4.6075,-3.3602,-.4379;3.5172,-1.5286,-.2594;2.6806,-1.9,-.836;3.5043,-.2211,.2309;4.6118,.2337,.9467;4.6136,1.24,1.348; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732552/Gau-2097.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732552/" chk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/water/CONF7/op #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 CONF7 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0825 1.3929 1.3824 1.4959 1.385 1.3356 1.3415 1.3412 1.3962 1.0804 1.3919 1.4751 1.0825 1.3881 1.0813 1.4488 1.3628 1.451 1.242 1.3611 1.4762 1.3515 1.082 1.3479 1.0814 1.4591 1.0884 1.0869 1.0856 1.0824 1.3875 1.3883 1.0822 1.3895 1.0825 1.3864 1.0818 1.3964 1.3949 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 121.047 119.6959 119.2571 118.0907 120.6721 121.2371 113.2706 111.5154 111.5831 106.8476 106.8194 106.4003 120.2263 120.4343 119.3097 118.7278 120.7583 120.4964 119.681 120.8535 119.4636 120.258 119.8813 119.8598 120.6223 118.8964 120.4554 114.6632 122.6252 122.6916 120.2169 120.6866 119.0719 122.716 121.7216 115.558 122.5325 121.5787 115.8851 119.3948 119.4335 120.9973 110.5783 109.7382 109.5371 109.2811 109.0234 108.6497 120.1871 119.6981 120.1137 120.2894 119.5285 120.1821 120.0461 120.3763 119.5771 119.3037 120.5788 120.0982 121.1131 120.3053 118.5662 120.8354 119.5378 119.6239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 34 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 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 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 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 38 0.4091 -179.5181 -179.5234 0.5494 179.793 0.1257 -0.2736 -179.9409 175.4008 54.826 -64.0116 -4.6725 -125.2473 115.9152 -0.807 -178.8083 179.2681 1.2668 0.7736 -177.7074 178.7973 0.3163 178.9961 -0.5039 -2.5187 177.9812 -51.1406 130.7011 130.4053 -47.7531 0.2596 179.927 -179.2415 0.4259 -179.5248 -1.1135 -1.3952 177.0161 178.4696 -2.2628 0.3081 179.5757 1.4436 179.6243 -176.9666 1.2141 -0.414 -179.6133 -178.6239 2.1768 52.1846 -129.2644 -129.6141 48.9369 -0.7762 -176.0249 178.4688 3.2201 0.8305 176.0029 -178.476 -3.3036 72.4317 -48.1945 -167.3918 -102.7388 136.635 17.4376 -0.228 179.8436 -179.8413 0.2303 -179.909 -0.5214 -0.2938 179.0938 179.5207 -0.207 -0.4078 179.8645 178.6446 0.2453 -1.0844 -179.4837 178.2759 -0.2997 -0.1107 -178.6864 -178.263 2.35 0.3245 -179.0625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 636 A 612 A 976 636 1933.5680518508 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 1.07D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 8.66D-07 NBFU= 608 Berny optimization. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00083 0.00767 0.01091 0.01112 0.01480 0.01675 0.01723 0.01765 0.01856 0.01897 0.02139 0.02164 0.02196 0.02204 0.02211 0.02230 0.02233 0.02234 0.02245 0.02248 0.02251 0.02253 0.02262 0.02266 0.02289 0.02315 0.02381 0.02448 0.02770 0.03166 0.07752 0.07864 0.10332 0.11033 0.15177 0.15533 0.15945 0.15990 0.15998 0.16000 0.16000 0.16001 0.16017 0.16032 0.16059 0.16266 0.16483 0.17154 0.20717 0.21985 0.22004 0.22011 0.22673 0.23386 0.23476 0.23657 0.24028 0.24306 0.24648 0.24956 0.24983 0.25033 0.25294 0.25762 0.26158 0.26270 0.27112 0.32025 0.33966 0.34797 0.35114 0.35220 0.35475 0.35593 0.35663 0.35692 0.35699 0.35705 0.35722 0.35754 0.35795 0.35850 0.35954 0.36020 0.36124 0.37120 0.37651 0.40278 0.42790 0.42852 0.43336 0.43925 0.46221 0.46680 0.46882 0.47305 0.47607 0.47786 0.48092 0.48765 0.49099 0.49162 0.52222 0.53873 0.55051 0.56483 0.79384 -3.29579849e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.04751 2.64236 2.62624 2.83313 2.62807 2.55448 2.57203 2.57759 2.65014 2.04159 2.64712 2.80118 2.04838 2.63601 2.04747 2.75116 2.59042 2.75128 2.38227 2.58927 2.80419 2.57001 2.04443 2.56593 2.04424 2.78378 2.06205 2.05719 2.05683 2.04917 2.63536 2.63534 2.04889 2.63878 2.04926 2.63217 2.04606 2.65223 2.65066 2.04944 2.10197 2.10577 2.07544 2.06627 2.11517 2.10163 1.98002 1.95942 1.95690 1.85936 1.85534 1.84335 2.09507 2.09754 2.09048 2.06967 2.10497 2.10843 2.08494 2.11196 2.08623 2.09901 2.09249 2.09165 2.10859 2.07843 2.09584 2.01268 2.13375 2.13624 2.09270 2.11160 2.07858 2.14085 2.12632 2.01599 2.13799 2.12800 2.01716 2.08595 2.09564 2.09708 1.92094 1.90433 1.90523 1.91309 1.91337 1.90675 2.09728 2.08881 2.09707 2.09852 2.08650 2.09816 2.09514 2.10021 2.08783 2.09151 2.10526 2.08635 2.11196 2.10186 2.06918 2.10813 2.08994 2.08505 -0.00992 -3.13542 3.12929 0.00379 3.13526 0.00252 -0.00394 -3.13668 3.01618 0.90699 -1.16497 -0.14138 -2.25057 1.96066 -0.00647 -3.13364 -3.13164 0.02438 0.00908 -3.11611 3.13631 0.01112 3.12047 -0.00936 -0.03755 3.11580 -0.82273 2.34586 2.33563 -0.77897 0.00689 3.13963 -3.12294 0.00980 -3.12939 -0.02163 -0.01506 3.09269 3.11058 -0.04045 -0.00422 3.12793 0.01493 3.12987 -3.09277 0.02216 0.00445 -3.12940 -3.11099 0.03835 0.86412 -2.29842 -2.30392 0.81673 -0.02460 -3.06431 3.10970 0.06999 0.02445 3.06408 -3.10826 -0.06863 1.51343 -0.58641 -2.66901 -1.52563 2.65772 0.57512 -0.00387 3.13505 -3.13791 0.00101 -3.13744 -0.00840 -0.00336 3.12568 3.13702 -0.00202 -0.00724 3.13690 3.13467 0.00538 -0.00438 -3.13367 3.11347 -0.00756 -0.01586 -3.13689 -3.11459 0.03952 0.00656 -3.12251 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 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 -0.00001 -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 0.00001 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 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0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00009 0.00005 0.00007 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00008 -0.00001 0.00013 0.00005 0.00004 0.00001 -0.00001 0.00002 0.00005 -0.00012 -0.00009 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 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 -0.00002 -0.00001 -0.00004 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00012 -0.00011 -0.00016 -0.00013 -0.00013 -0.00017 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00009 0.00004 0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00009 -0.00000 0.00014 0.00006 0.00005 0.00000 -0.00001 0.00001 0.00005 -0.00013 -0.00010 -0.00002 0.00000 -0.00006 -0.00003 0.00001 0.00004 0.00004 0.00007 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00042 -0.00043 -0.00043 -0.00042 -0.00042 -0.00042 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 2.04751 2.64236 2.62625 2.83314 2.62807 2.55449 2.57202 2.57755 2.65014 2.04160 2.64713 2.80117 2.04839 2.63601 2.04747 2.75114 2.59044 2.75127 2.38228 2.58927 2.80418 2.57001 2.04443 2.56591 2.04423 2.78378 2.06205 2.05719 2.05682 2.04918 2.63536 2.63534 2.04889 2.63878 2.04926 2.63217 2.04607 2.65222 2.65065 2.04944 2.10198 2.10576 2.07544 2.06628 2.11516 2.10163 1.97998 1.95943 1.95690 1.85937 1.85533 1.84338 2.09508 2.09754 2.09048 2.06966 2.10497 2.10843 2.08494 2.11196 2.08623 2.09901 2.09249 2.09165 2.10860 2.07843 2.09584 2.01269 2.13374 2.13624 2.09270 2.11159 2.07859 2.14084 2.12631 2.01602 2.13799 2.12799 2.01717 2.08596 2.09562 2.09708 1.92093 1.90434 1.90523 1.91309 1.91337 1.90674 2.09728 2.08881 2.09707 2.09852 2.08650 2.09816 2.09514 2.10021 2.08783 2.09150 2.10526 2.08635 2.11196 2.10186 2.06919 2.10813 2.08994 2.08505 -0.00995 -3.13542 3.12925 0.00377 3.13526 0.00252 -0.00393 -3.13666 3.01606 0.90688 -1.16512 -0.14152 -2.25070 1.96048 -0.00646 -3.13365 -3.13162 0.02438 0.00911 -3.11610 3.13636 0.01115 3.12044 -0.00940 -0.03757 3.11578 -0.82264 2.34590 2.33570 -0.77895 0.00690 3.13964 -3.12293 0.00981 -3.12944 -0.02155 -0.01506 3.09284 3.11063 -0.04041 -0.00422 3.12793 0.01494 3.12991 -3.09290 0.02207 0.00442 -3.12940 -3.11105 0.03832 0.86413 -2.29838 -2.30387 0.81680 -0.02458 -3.06428 3.10970 0.07000 0.02444 3.06405 -3.10826 -0.06865 1.51300 -0.58684 -2.66944 -1.52604 2.65730 0.57470 -0.00387 3.13505 -3.13792 0.00100 -3.13745 -0.00840 -0.00337 3.12568 3.13703 -0.00201 -0.00723 3.13691 3.13467 0.00539 -0.00438 -3.13367 3.11347 -0.00758 -0.01585 -3.13690 -3.11460 0.03951 0.00658 -3.12250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000793 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.073876e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0835 1.3983 1.3897 1.4992 1.3907 1.3518 1.3611 1.364 1.4024 1.0804 1.4008 1.4823 1.084 1.3949 1.0835 1.4559 1.3708 1.4559 1.2606 1.3702 1.4839 1.36 1.0819 1.3578 1.0818 1.4731 1.0912 1.0886 1.0884 1.0844 1.3946 1.3946 1.0842 1.3964 1.0844 1.3929 1.0827 1.4035 1.4027 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.4342 120.6517 118.9139 118.3887 121.1904 120.4144 113.4465 112.2666 112.1221 106.5333 106.3033 105.6162 120.0389 120.1804 119.7756 118.5834 120.6059 120.8039 119.4582 121.0063 119.5321 120.2647 119.8909 119.8425 120.8135 119.0853 120.0831 115.3181 122.2546 122.3975 119.9027 120.9858 119.0941 122.6617 121.8291 115.5078 122.4978 121.9255 115.5748 119.516 120.0713 120.1536 110.0619 109.1099 109.1619 109.6121 109.6281 109.2486 120.1653 119.6802 120.1531 120.2365 119.5476 120.2157 120.0426 120.3331 119.6241 119.8346 120.6226 119.5391 121.0065 120.4274 118.5555 120.7868 119.745 119.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 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 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 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 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 -0.5685 -179.6462 179.295 0.2174 179.6373 0.1445 -0.2259 -179.7188 172.8143 51.9667 -66.7476 -8.1006 -128.9483 112.3374 -0.3704 -179.5442 -179.4295 1.3967 0.5204 -178.5399 179.6976 0.6373 178.79 -0.5363 -2.1517 178.522 -47.139 134.4078 133.8217 -44.6315 0.3945 179.8876 -178.9313 0.5618 -179.3007 -1.2395 -0.8629 177.1984 178.2229 -2.3179 -0.2418 179.2174 0.8555 179.3281 -177.2027 1.2699 0.2547 -179.3015 -178.2467 2.197 49.5106 -131.6896 -132.0047 46.7951 -1.4095 -175.572 178.1728 4.0102 1.401 175.5587 -178.0902 -3.9325 86.713 -33.5986 -152.9232 -87.412 152.2763 32.9518 -0.2218 179.6252 -179.7893 0.0577 -179.762 -0.4813 -0.1924 179.0883 179.7381 -0.1157 -0.4148 179.7313 179.6033 0.3084 -0.2511 -179.546 178.3884 -0.4334 -0.9086 -179.7304 -178.4529 2.2644 0.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0358854407 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 0 315.20460959999986 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0.3856361 0.1211880 0.0986769 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= 626 626 626 626 626 MxSgAt= 38 MxSgA2= 38. 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= 612 RedAO= T EigKep= 1.14D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 8.54D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 2.15845641e+00 5.18638842e+00 -1.09667347e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 6 6 6 6 6 6 1 6 9 9 9 1 1 6 6 6 6 6 8 7 1 6 1 1 1 1 1 6 6 1 6 1 6 1 6 6 1 -0.000782736 -0.001514264 -0.000739259 -0.006071646 -0.000434747 0.001252259 0.000341688 0.000894466 0.000625938 0.009130910 0.012627950 0.003754355 0.002851271 -0.003744633 -0.003951834 0.001632447 0.000245417 -0.000435611 0.000895442 0.004952153 0.002487163 0.000844419 0.000789446 0.000207314 -0.002113159 0.003424301 0.002606479 0.009194476 -0.008961259 -0.008413183 -0.014039837 0.002248498 -0.009489192 -0.006582368 -0.010940838 0.012452941 -0.000952468 0.001026780 0.000893074 -0.000099419 -0.001164097 0.000063215 -0.002192956 -0.002834328 0.001524550 0.003765983 0.015478845 -0.008457724 0.000874013 -0.003489552 0.001546598 0.007705079 0.000922245 -0.001498051 -0.006799486 0.004290561 -0.001484743 -0.005012903 -0.020651081 0.009177277 0.001051797 0.002780380 -0.000620185 -0.000197736 0.000290499 -0.000065666 0.000836794 0.007282851 -0.002289522 0.000466945 -0.001074730 -0.001869569 0.001817865 0.000246746 0.001063865 -0.001509495 0.000522222 0.000355942 0.000167219 0.000123514 -0.000081344 0.001145353 0.000497135 0.000799254 0.003781158 0.001744032 0.002671516 0.004106146 -0.003184560 0.000683824 0.001206565 -0.000868740 0.000312144 -0.000005751 -0.004803403 -0.001723843 0.000050920 -0.001297876 -0.000529199 -0.003259499 -0.002601997 -0.003210708 -0.001712166 0.000442185 0.000207096 -0.001374211 0.001050191 -0.000524748 0.001251226 0.004759370 0.002600725 -0.000411882 0.000926318 0.000098851 0.020651081 0.004681932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1162.34663499850 -1162.34663762161 -0.000002623105 -1162.34663763712 -0.000000015517 -1162.34663765269 -0.000000015571 -1162.34663765358 -0.000000000889 -1162.34663765385 -0.000000000263 -1162.34663765385 0.000000000000 -1162.34663765390 -0.000000000053 -1162.34663765367 0.000000000227 -1162.34663765 9 1.157778911642e+03 -6.569525058520e+03 2.325423300601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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) PT75233.500S Tue Feb 7 02:36:00 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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.178647 0.121546 -0.849703 0.905009 -0.765847 1.119546 -0.439740 0.167715 -0.470576 -0.165945 -0.099440 -0.088260 0.171127 0.176518 0.688673 -0.741617 1.481874 -1.064467 -0.321075 -0.541207 0.155314 0.186755 -0.302876 0.204182 0.188394 0.180760 0.187959 0.162216 -0.302312 -0.300991 0.162698 -0.274633 0.161527 -0.740809 0.163847 1.088775 -0.540742 0.157158 -0.00000 -24.72288 -24.71879 -24.71742 -19.08638 -14.39480 -10.43641 -10.25225 -10.23007 -10.22878 -10.20770 -10.20709 -10.20058 -10.19287 -10.19171 -10.19140 -10.19117 -10.19095 -10.18671 -10.18503 -10.17650 -10.17559 -10.17545 -10.17505 -10.17464 -1.32414 -1.23865 -1.23304 -1.01791 -1.00436 -0.88474 -0.86625 -0.82694 -0.81237 -0.78770 -0.76113 -0.75041 -0.74754 -0.71414 -0.70867 -0.66969 -0.64190 -0.63308 -0.61818 -0.60569 -0.60311 -0.59457 -0.59192 -0.56783 -0.53391 -0.52456 -0.51368 -0.50756 -0.48563 -0.48356 -0.47880 -0.47738 -0.46865 -0.45942 -0.45552 -0.45401 -0.44667 -0.44506 -0.43675 -0.42970 -0.42353 -0.42264 -0.41589 -0.41156 -0.41091 -0.40333 -0.40018 -0.38317 -0.37386 -0.36664 -0.36319 -0.35979 -0.35063 -0.34619 -0.30073 -0.27799 -0.27613 -0.26373 -0.25342 -0.24790 -0.22398 -0.05292 -0.03904 -0.03586 -0.02503 -0.01701 0.00404 0.00564 0.01354 0.01710 0.02720 0.03065 0.03360 0.04004 0.04049 0.04456 0.04922 0.04975 0.05279 0.05682 0.05693 0.06323 0.06692 0.07431 0.08074 0.08357 0.08506 0.09119 0.09275 0.09752 0.09912 0.10181 0.10631 0.11323 0.11483 0.11862 0.12296 0.12433 0.12763 0.13062 0.13186 0.13312 0.13734 0.13967 0.14261 0.14924 0.15202 0.15453 0.15662 0.15866 0.16501 0.16585 0.17085 0.17185 0.17433 0.17896 0.18066 0.18449 0.18894 0.19347 0.19498 0.19519 0.19884 0.20446 0.20501 0.20652 0.20860 0.21190 0.21470 0.21711 0.21967 0.22250 0.22506 0.22743 0.22901 0.23258 0.23484 0.23570 0.24130 0.24384 0.24787 0.25080 0.25141 0.25387 0.25590 0.25885 0.26147 0.26402 0.26788 0.27029 0.27346 0.27552 0.27781 0.27964 0.28148 0.28189 0.28885 0.29325 0.29807 0.30408 0.30676 0.31037 0.31378 0.31566 0.32160 0.32308 0.32540 0.32874 0.33303 0.33692 0.33856 0.34466 0.35108 0.35433 0.35907 0.36082 0.36329 0.36748 0.37706 0.37866 0.37913 0.38761 0.39384 0.39706 0.39859 0.40427 0.40830 0.41184 0.42242 0.42621 0.43030 0.43780 0.45102 0.46363 0.46482 0.48114 0.48923 0.49812 0.50068 0.51148 0.51878 0.52632 0.53670 0.54108 0.54444 0.54777 0.55076 0.55504 0.55761 0.56045 0.56372 0.56723 0.57623 0.58478 0.59009 0.59514 0.60402 0.60923 0.61393 0.61555 0.62302 0.62760 0.63166 0.63877 0.64490 0.64827 0.65013 0.65311 0.66139 0.66948 0.67914 0.68535 0.68799 0.69185 0.69435 0.69573 0.70453 0.70587 0.71147 0.71828 0.71946 0.72182 0.72542 0.73114 0.74283 0.75089 0.75658 0.76006 0.76352 0.76623 0.77172 0.77798 0.77929 0.78388 0.78551 0.79435 0.80518 0.81138 0.81612 0.82693 0.83588 0.84141 0.84900 0.84937 0.85984 0.86641 0.87809 0.89471 0.90461 0.91503 0.92095 0.93123 0.93281 0.94356 0.95338 0.95483 0.96155 0.96692 0.97822 0.98144 0.98302 0.98999 1.01290 1.02762 1.03379 1.04790 1.04882 1.05138 1.06053 1.06143 1.06623 1.07420 1.08163 1.08280 1.09195 1.10652 1.11061 1.11798 1.12943 1.13928 1.15082 1.15407 1.16199 1.17001 1.18548 1.20859 1.23173 1.26869 1.27809 1.28622 1.32065 1.33305 1.34236 1.34694 1.36763 1.37995 1.39524 1.39831 1.41548 1.41609 1.42863 1.43703 1.45036 1.46429 1.46876 1.47587 1.47796 1.48365 1.48752 1.49913 1.50408 1.50566 1.51281 1.51700 1.52418 1.52658 1.53000 1.54176 1.54499 1.55326 1.55898 1.56961 1.57345 1.57533 1.58141 1.58843 1.59378 1.59735 1.61144 1.62594 1.63904 1.65240 1.66189 1.66328 1.66690 1.67544 1.68502 1.69069 1.71824 1.72998 1.73661 1.74206 1.74583 1.75077 1.75332 1.76669 1.77658 1.78342 1.78793 1.79643 1.80446 1.81897 1.82481 1.83059 1.84274 1.84814 1.86593 1.88928 1.89592 1.91033 1.91892 1.92566 1.92994 1.94169 1.94564 1.94699 1.95378 1.95879 1.96612 1.96969 1.98129 1.98373 1.98782 2.00326 2.01415 2.02196 2.03099 2.03893 2.05393 2.05560 2.06666 2.07199 2.08063 2.08865 2.09751 2.11760 2.13158 2.14478 2.17052 2.18114 2.18957 2.20986 2.23226 2.25737 2.26030 2.28843 2.30316 2.31419 2.35658 2.36678 2.37369 2.39697 2.40142 2.41055 2.42052 2.42322 2.43515 2.43661 2.46697 2.47058 2.48326 2.48891 2.49696 2.56978 2.57942 2.59308 2.61074 2.62447 2.64331 2.65859 2.66272 2.66928 2.67482 2.68465 2.68702 2.70225 2.70540 2.72611 2.73147 2.73633 2.76091 2.76329 2.76697 2.76812 2.77426 2.77622 2.80369 2.80770 2.81175 2.81687 2.82144 2.83247 2.85014 2.85352 2.86157 2.87348 2.88515 2.89646 2.90475 2.91020 2.91824 2.92570 2.93788 2.94485 2.94912 2.96082 2.97404 2.98101 2.98731 2.99661 3.00137 3.04137 3.05444 3.06880 3.08531 3.10367 3.10722 3.20209 3.20447 3.20969 3.21627 3.27754 3.28217 3.33499 3.36003 3.36921 3.37474 3.39208 3.40245 3.49144 3.49891 3.52035 3.52787 3.54866 3.56102 3.59449 3.61304 3.62405 3.65893 3.67976 3.70717 3.72762 3.74145 3.74390 3.74516 3.76051 3.76461 3.77230 3.78436 3.79821 3.83413 3.87140 3.89771 3.90778 3.92496 3.95678 3.95931 3.99524 4.02616 4.04376 4.10474 4.14152 4.15132 4.15562 4.15908 4.17193 4.19494 4.24117 4.34784 4.41891 4.56371 4.71908 4.84302 4.84829 4.89222 4.92858 4.93149 5.11404 5.20447 5.31184 5.78876 6.29895 6.34410 6.36190 6.37995 6.38268 6.41971 6.47719 6.70032 6.74921 23.50063 23.59708 23.67278 23.76809 23.86412 23.91319 23.93523 23.93998 23.95796 23.96239 23.96424 24.05362 24.05667 24.08416 24.09839 24.11985 24.13714 24.18032 24.19362 35.57389 50.07229 66.74037 66.76844 66.82357 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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.181737 0.077449 -0.758538 0.876779 -0.764936 1.145383 -0.495704 0.171704 -0.450380 -0.164150 -0.111543 -0.098824 0.174014 0.179173 0.713198 -0.749219 1.423043 -1.030691 -0.349549 -0.552387 0.153932 0.188353 -0.289609 0.207024 0.184074 0.184353 0.190482 0.164082 -0.283643 -0.322653 0.164588 -0.243749 0.163456 -0.753545 0.166076 1.122533 -0.572389 0.160074 -0.00000 2.29464129e+00 5.40686710e+00 -1.02529924e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8324 13.7429 -2.6061 15.1550 -127.2675 -107.8118 -139.4516 1.5126 -9.4327 0.9396 -2.4238 17.0318 -14.6079 1.5126 -9.4327 0.9396 66.1225 96.2067 -20.3573 51.8460 74.7649 46.5247 -27.9833 13.8802 -33.1904 -20.4743 -9394.8034 -2476.6833 -594.6111 -94.1782 25.3230 218.4150 -34.7709 26.4648 2.4182 -1917.9694 -1753.9146 -564.3910 8.1360 -101.6391 73.6705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1162.3466377 4.129E-9 4.739E-6 -1.2876744,12.6564303,-11.3687558,-0.6308762,-6.6021615,-1.4747848 C01 [X(C19H14F3N1O1)] 1.8333305 5.523605 -1.2959617 -0.000000421 -0.000002206 -0.000003492 -0.000000669 -0.000004623 -0.000004678 0.000002069 -0.000000164 -0.000002533 -0.000012441 -0.000012480 0.000009970 0.000001442 0.000004040 -0.000000614 0.000002796 -0.000002773 -0.000005383 -0.000004474 -0.000000948 0.000002542 -0.000001175 -0.000002587 0.000002458 0.000001426 -0.000000215 -0.000000937 0.000005228 0.000000244 -0.000004187 -0.000001764 0.000002947 -0.000009138 0.000009987 0.000006807 -0.000019889 -0.000001336 -0.000003454 0.000000245 0.000002451 -0.000001519 -0.000002714 -0.000000475 -0.000011600 0.000002567 0.000003700 0.000018885 0.000006315 -0.000004591 -0.000002529 -0.000000407 0.000002696 0.000005353 0.000002259 0.000006049 0.000007317 -0.000000924 -0.000003524 -0.000011567 -0.000004126 -0.000007836 -0.000003204 0.000001958 -0.000000075 0.000000842 0.000004330 -0.000001353 0.000004589 0.000005775 0.000000246 0.000002821 0.000005480 -0.000001992 0.000003649 0.000006142 0.000000976 -0.000001179 0.000005806 0.000002000 -0.000000692 0.000004442 -0.000000656 -0.000000750 0.000002116 -0.000000129 0.000000200 0.000001339 0.000000095 -0.000000048 -0.000001165 0.000000384 0.000000430 -0.000000971 0.000001589 0.000000386 -0.000001397 0.000000850 0.000001500 -0.000003217 -0.000000193 0.000003741 0.000000301 -0.000000141 0.000000850 -0.000002716 0.000001828 -0.000001076 -0.000001680 -0.000001591 -0.000000513 0.000003150 -0.000000972 -0.000000474 0.000002976 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2377,.2706,.8315;-4.187,.4756,.6642;-3.3791,-.4577,.0074;-4,-1.7456,-.4438;-2.0271,-.214,-.2093;-1.4519,.9884,.2266;-2.264,1.9191,.8872;-1.8297,2.8446,1.2477;-3.6193,1.6668,1.1003;-3.175,-2.505,-1.1988;-5.1255,-1.5447,-1.1822;-4.3845,-2.5261,.6067;-4.2297,2.3992,1.615;-1.4196,-.9434,-.7252;-.0197,1.2751,-.0261;1.0013,.275,.2514;2.3695,.6885,-.0259;2.6195,1.9507,-.4969;.3394,2.5112,-.4973;.722,-.8556,.7339;1.6329,2.8599,-.7192;-.395,3.2721,-.7251;1.9547,4.1668,-1.318;1.9433,4.0927,-2.4066;2.9425,4.4786,-.9833;1.2181,4.8995,-.9936;3.6225,2.2867,-.7237;6.5915,-.2591,1.6858;5.7291,-.623,1.1385;5.7056,-1.9317,.6573;6.5504,-2.5903,.8247;4.585,-2.3893,-.0391;4.56,-3.4041,-.4205;3.496,-1.5471,-.2508;2.634,-1.9083,-.7973;3.51,-.2269,.2254;4.6396,.2212,.9259;4.6588,1.233,1.3159; Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF7 water EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2377,.2706,.8315;-4.187,.4756,.6642;-3.3791,-.4577,.0074;-4,-1.7456,-.4438;-2.0271,-.214,-.2093;-1.4519,.9884,.2266;-2.264,1.9191,.8872;-1.8297,2.8446,1.2477;-3.6193,1.6668,1.1003;-3.175,-2.505,-1.1988;-5.1255,-1.5447,-1.1822;-4.3845,-2.5261,.6067;-4.2297,2.3992,1.615;-1.4196,-.9434,-.7252;-.0197,1.2751,-.0261;1.0013,.275,.2514;2.3695,.6885,-.0259;2.6195,1.9507,-.4969;.3394,2.5112,-.4973;.722,-.8556,.7339;1.6329,2.8599,-.7192;-.395,3.2721,-.7251;1.9547,4.1668,-1.318;1.9433,4.0927,-2.4066;2.9425,4.4786,-.9833;1.2181,4.8995,-.9936;3.6225,2.2867,-.7237;6.5915,-.2591,1.6858;5.7291,-.623,1.1385;5.7056,-1.9317,.6573;6.5504,-2.5903,.8247;4.585,-2.3893,-.0391;4.56,-3.4041,-.4205;3.496,-1.5471,-.2508;2.634,-1.9083,-.7973;3.51,-.2269,.2254;4.6396,.2212,.9259;4.6588,1.233,1.3159; Optimization CONF7 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/water/CONF7/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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0835 1.3983 1.3897 1.4992 1.3907 1.3518 1.3611 1.364 1.4024 1.0804 1.4008 1.4823 1.084 1.3949 1.0835 1.4559 1.3708 1.4559 1.2606 1.3702 1.4839 1.36 1.0819 1.3578 1.0818 1.4731 1.0912 1.0886 1.0884 1.0844 1.3946 1.3946 1.0842 1.3964 1.0844 1.3929 1.0827 1.4035 1.4027 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.4342 120.6517 118.9139 118.3887 121.1904 120.4144 113.4465 112.2666 112.1221 106.5333 106.3033 105.6162 120.0389 120.1804 119.7756 118.5834 120.6059 120.8039 119.4582 121.0063 119.5321 120.2647 119.8909 119.8425 120.8135 119.0853 120.0831 115.3181 122.2546 122.3975 119.9027 120.9858 119.0941 122.6617 121.8291 115.5078 122.4978 121.9255 115.5748 119.516 120.0713 120.1536 110.0619 109.1099 109.1619 109.6121 109.6281 109.2486 120.1653 119.6802 120.1531 120.2365 119.5476 120.2157 120.0426 120.3331 119.6241 119.8346 120.6226 119.5391 121.0065 120.4274 118.5555 120.7868 119.745 119.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 34 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 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 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 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 38 -0.5685 -179.6462 179.295 0.2174 179.6373 0.1445 -0.2259 -179.7188 172.8143 51.9667 -66.7476 -8.1006 -128.9483 112.3374 -0.3704 -179.5442 -179.4295 1.3967 0.5204 -178.5399 179.6976 0.6373 178.79 -0.5363 -2.1517 178.522 -47.139 134.4078 133.8217 -44.6315 0.3945 179.8876 -178.9313 0.5618 -179.3007 -1.2395 -0.8629 177.1984 178.2229 -2.3179 -0.2418 179.2174 0.8555 179.3281 -177.2027 1.2699 0.2547 -179.3015 -178.2467 2.197 49.5106 -131.6896 -132.0047 46.7951 -1.4095 -175.572 178.1728 4.0102 1.401 175.5587 -178.0902 -3.9325 86.713 -33.5986 -152.9232 -87.412 152.2763 32.9518 -0.2218 179.6252 -179.7893 0.0577 -179.762 -0.4813 -0.1924 179.0883 179.7381 -0.1157 -0.4148 179.7313 179.6033 0.3084 -0.2511 -179.546 178.3884 -0.4334 -0.9086 -179.7304 -178.4529 2.2644 0.376 -178.9067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00118 0.00751 0.00816 0.00856 0.01009 0.01520 0.01597 0.01669 0.01707 0.01715 0.01740 0.01756 0.01789 0.01867 0.01947 0.01985 0.02262 0.02274 0.02364 0.02429 0.02510 0.02595 0.02629 0.02674 0.02753 0.02855 0.02858 0.02913 0.02975 0.04676 0.05958 0.06043 0.10735 0.11064 0.11146 0.11439 0.11947 0.11999 0.12137 0.12153 0.12294 0.12689 0.12748 0.12864 0.12873 0.13824 0.17774 0.17861 0.18065 0.18357 0.18809 0.19138 0.19195 0.19354 0.19426 0.19443 0.19616 0.20170 0.20543 0.20687 0.20998 0.22217 0.22886 0.23180 0.23451 0.23922 0.26197 0.28379 0.29387 0.30665 0.31779 0.31859 0.32813 0.33444 0.34365 0.34637 0.35265 0.35445 0.35580 0.35662 0.35731 0.35761 0.35843 0.35919 0.36006 0.36298 0.36566 0.36705 0.37369 0.38544 0.39637 0.40796 0.41342 0.42025 0.43506 0.43649 0.45610 0.45697 0.45935 0.46124 0.46645 0.47453 0.49928 0.49943 0.50460 0.53176 0.62077 Angle between quadratic step and forces= 80.99 degrees. 1 2 0.00016224 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.04751 2.64236 2.62624 2.83313 2.62807 2.55448 2.57203 2.57759 2.65014 2.04159 2.64712 2.80118 2.04838 2.63601 2.04747 2.75116 2.59042 2.75128 2.38227 2.58927 2.80419 2.57001 2.04443 2.56593 2.04424 2.78378 2.06205 2.05719 2.05683 2.04917 2.63536 2.63534 2.04889 2.63878 2.04926 2.63217 2.04606 2.65223 2.65066 2.04944 2.10197 2.10577 2.07544 2.06627 2.11517 2.10163 1.98002 1.95942 1.95690 1.85936 1.85534 1.84335 2.09507 2.09754 2.09048 2.06967 2.10497 2.10843 2.08494 2.11196 2.08623 2.09901 2.09249 2.09165 2.10859 2.07843 2.09584 2.01268 2.13375 2.13624 2.09270 2.11160 2.07858 2.14085 2.12632 2.01599 2.13799 2.12800 2.01716 2.08595 2.09564 2.09708 1.92094 1.90433 1.90523 1.91309 1.91337 1.90675 2.09728 2.08881 2.09707 2.09852 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0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00018 -0.00015 -0.00020 -0.00020 -0.00017 -0.00022 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00007 0.00001 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00004 -0.00000 0.00010 0.00007 0.00007 0.00001 0.00001 0.00001 0.00004 -0.00010 -0.00006 -0.00002 0.00001 -0.00006 -0.00002 0.00006 0.00008 0.00009 0.00011 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00052 -0.00053 -0.00052 -0.00053 -0.00054 -0.00054 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 2.04751 2.64235 2.62625 2.83315 2.62808 2.55450 2.57204 2.57752 2.65014 2.04159 2.64713 2.80118 2.04838 2.63600 2.04747 2.75113 2.59044 2.75127 2.38229 2.58927 2.80419 2.57002 2.04443 2.56591 2.04423 2.78378 2.06205 2.05719 2.05682 2.04917 2.63536 2.63534 2.04889 2.63878 2.04926 2.63217 2.04607 2.65222 2.65065 2.04944 2.10198 2.10576 2.07544 2.06628 2.11517 2.10162 1.97998 1.95942 1.95691 1.85936 1.85533 1.84338 2.09508 2.09754 2.09048 2.06967 2.10496 2.10844 2.08494 2.11196 2.08623 2.09902 2.09249 2.09165 2.10861 2.07842 2.09584 2.01269 2.13375 2.13623 2.09270 2.11159 2.07859 2.14083 2.12631 2.01602 2.13799 2.12799 2.01717 2.08595 2.09562 2.09709 1.92093 1.90435 1.90522 1.91309 1.91338 1.90674 2.09728 2.08882 2.09707 2.09852 2.08650 2.09816 2.09514 2.10021 2.08783 2.09151 2.10526 2.08635 2.11195 2.10186 2.06919 2.10812 2.08995 2.08504 -0.00996 -3.13543 3.12924 0.00377 3.13527 0.00254 -0.00392 -3.13666 3.01600 0.90684 -1.16517 -0.14158 -2.25075 1.96043 -0.00647 -3.13366 -3.13162 0.02438 0.00912 -3.11607 3.13636 0.01117 3.12044 -0.00940 -0.03759 3.11576 -0.82266 2.34587 2.33570 -0.77895 0.00690 3.13963 -3.12293 0.00981 -3.12945 -0.02159 -0.01506 3.09280 3.11065 -0.04039 -0.00421 3.12794 0.01494 3.12991 -3.09287 0.02210 0.00442 -3.12939 -3.11105 0.03832 0.86418 -2.29834 -2.30383 0.81684 -0.02457 -3.06429 3.10970 0.06998 0.02443 3.06406 -3.10828 -0.06864 1.51291 -0.58693 -2.66954 -1.52616 2.65718 0.57458 -0.00387 3.13505 -3.13792 0.00100 -3.13744 -0.00839 -0.00336 3.12569 3.13703 -0.00201 -0.00724 3.13691 3.13467 0.00539 -0.00438 -3.13366 3.11347 -0.00758 -0.01585 -3.13690 -3.11460 0.03950 0.00658 -3.12251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000919 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.536076e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0835 1.3983 1.3897 1.4992 1.3907 1.3518 1.3611 1.364 1.4024 1.0804 1.4008 1.4823 1.084 1.3949 1.0835 1.4559 1.3708 1.4559 1.2606 1.3702 1.4839 1.36 1.0819 1.3578 1.0818 1.4731 1.0912 1.0886 1.0884 1.0844 1.3946 1.3946 1.0842 1.3964 1.0844 1.3929 1.0827 1.4035 1.4027 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.4342 120.6517 118.9139 118.3887 121.1904 120.4144 113.4465 112.2666 112.1221 106.5333 106.3033 105.6162 120.0389 120.1804 119.7756 118.5834 120.6059 120.8039 119.4582 121.0063 119.5321 120.2647 119.8909 119.8425 120.8135 119.0853 120.0831 115.3181 122.2546 122.3975 119.9027 120.9858 119.0941 122.6617 121.8291 115.5078 122.4978 121.9255 115.5748 119.516 120.0713 120.1536 110.0619 109.1099 109.1619 109.6121 109.6281 109.2486 120.1653 119.6802 120.1531 120.2365 119.5476 120.2157 120.0426 120.3331 119.6241 119.8346 120.6226 119.5391 121.0065 120.4274 118.5555 120.7868 119.745 119.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 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 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 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 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 -0.5685 -179.6462 179.295 0.2174 179.6373 0.1445 -0.2259 -179.7188 172.8143 51.9667 -66.7476 -8.1006 -128.9483 112.3374 -0.3704 -179.5442 -179.4295 1.3967 0.5204 -178.5399 179.6976 0.6373 178.79 -0.5363 -2.1517 178.522 -47.139 134.4078 133.8217 -44.6315 0.3945 179.8876 -178.9313 0.5618 -179.3007 -1.2395 -0.8629 177.1984 178.2229 -2.3179 -0.2418 179.2174 0.8555 179.3281 -177.2027 1.2699 0.2547 -179.3015 -178.2467 2.197 49.5106 -131.6896 -132.0047 46.7951 -1.4095 -175.572 178.1728 4.0102 1.401 175.5587 -178.0902 -3.9325 86.713 -33.5986 -152.9232 -87.412 152.2763 32.9518 -0.2218 179.6252 -179.7893 0.0577 -179.762 -0.4813 -0.1924 179.0883 179.7381 -0.1157 -0.4148 179.7313 179.6033 0.3084 -0.2511 -179.546 178.3884 -0.4334 -0.9086 -179.7304 -178.4529 2.2644 0.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1923.9977857072 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0359364059 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.083495 0.000000 2.159631 1.398277 0.000000 2.687632 2.489233 1.499230 0.000000 3.409636 2.429697 1.390716 2.508556 0.000000 3.900423 2.816949 2.419387 3.796969 1.402396 0.000000 3.400475 2.414800 2.768909 4.267936 2.410123 1.400795 0.000000 4.290966 3.392497 3.852772 5.351684 3.393602 2.151897 1.083958 0.000000 2.154230 1.389746 2.401182 3.764765 2.790574 2.433342 1.394917 2.147407 0.000000 4.010069 3.657679 2.384898 1.351774 2.746855 4.147838 4.975333 6.034269 4.784008 0.000000 2.713492 2.893374 2.376249 1.361058 3.509580 4.679409 4.946573 6.002655 4.218053 2.174145 0.000000 2.932618 3.008764 2.376632 1.364004 3.401288 4.593087 4.933086 5.981804 4.290676 2.173247 2.170827 0.000000 2.482093 2.146182 3.386725 4.633645 3.874014 3.410873 2.150319 2.468389 1.083475 5.751577 4.917434 5.029867 0.000000 4.298190 3.406175 2.147543 2.716784 1.080363 2.153766 3.392158 4.290546 3.870884 2.396703 3.782055 3.615135 4.954342 0.000000 5.382561 4.299087 3.780114 5.014138 2.506145 1.482323 2.507229 2.713355 3.792033 5.061595 5.946173 5.822451 4.656298 2.714768 0.000000 6.265893 5.208551 4.447963 5.438663 3.102082 2.554931 3.710773 3.950953 4.899764 5.222350 6.550150 6.081065 5.808159 2.880825 1.455850 0.000000 7.666700 6.596102 5.861811 6.831492 4.492030 3.841409 4.880323 4.889171 6.171760 6.504999 7.905622 7.506641 7.011964 4.184413 2.460093 1.455917 0.000000 8.143819 7.060570 6.483610 7.581705 5.134147 4.245619 5.075948 4.861884 6.446204 7.343105 8.524777 8.385384 7.181355 4.974127 2.764616 2.446649 1.370181 0.000000 6.155498 5.097182 4.785047 6.078981 3.620847 2.460055 3.007558 2.803778 4.351624 6.164874 6.839973 6.993501 5.034970 3.883376 1.370793 2.449337 2.768695 2.347940 0.000000 6.065966 5.086788 4.183954 4.947359 2.976461 2.895463 4.079144 4.524054 5.034293 4.652153 6.191936 5.374302 5.990791 2.592953 2.380685 1.260642 2.382369 3.604221 3.605283 0.000000 7.504194 6.439635 6.054234 7.281144 4.806691 3.729951 4.318692 3.982220 5.684948 7.219910 8.080223 8.183837 6.326894 4.876731 2.392240 2.832383 2.395469 1.359989 1.357831 4.092215 0.000000 5.906224 4.912202 4.832460 6.184838 3.883658 2.690369 2.814855 2.476507 4.037939 6.428619 6.766678 7.163027 4.576332 4.338204 2.148864 3.447568 3.847889 3.299293 1.081763 4.518267 2.069321 0.000000 8.457535 7.434612 7.182690 8.436700 6.022872 4.908392 5.264224 4.759445 6.570121 8.416621 9.097677 9.417201 7.069126 6.152297 3.732134 4.303196 3.733633 2.455068 2.454237 5.563651 1.473112 2.583176 0.000000 8.755524 7.751953 7.406782 8.559213 6.256169 5.300693 5.768420 5.398768 7.008894 8.437073 9.123940 9.639945 7.559496 6.284747 4.178360 4.746236 4.175894 2.948337 2.952749 5.986667 2.112715 2.994679 1.091188 0.000000 9.376344 8.340726 8.081516 9.339681 6.878725 5.740728 6.095705 5.515563 7.436693 9.286567 10.070359 10.260541 7.906644 6.963662 4.466911 4.791945 3.950942 2.594503 3.298888 6.027719 2.098847 3.558258 1.088617 1.781349 0.000000 8.150697 7.178681 7.129868 8.466827 6.106890 4.890205 4.954282 4.305228 6.183389 8.612011 9.044524 9.438691 6.537121 6.416258 3.950251 4.794032 4.471557 3.302479 2.592691 6.029255 2.099360 2.307033 1.088429 1.781371 1.775106 0.000000 9.218768 8.135978 7.555680 8.627849 6.199714 5.323338 6.114021 5.824455 7.493629 8.330162 9.561228 9.436353 8.193810 5.988022 3.843873 3.445043 2.147410 1.081864 3.298496 4.517938 2.070556 4.136556 2.582507 2.985532 2.309563 3.560998 0.000000 11.871836 10.851725 10.112876 10.905284 8.824696 8.269347 9.154428 8.985697 10.407365 10.428345 12.131269 11.259527 11.143159 8.394057 6.999470 5.795994 4.653359 5.042269 7.178404 5.976048 6.332517 8.191076 7.078972 7.569195 6.548701 7.916119 4.593747 0.000000 11.007343 9.987967 9.179604 9.920579 7.883046 7.415785 8.391357 8.316928 9.624776 9.396115 11.138077 10.304764 10.418094 7.394574 6.164966 4.893355 3.789800 4.355183 6.445708 5.028724 5.688621 7.493253 6.574364 7.009842 6.188151 7.442649 4.046240 1.084377 0.000000 11.163985 10.181222 9.226368 9.769561 7.968440 7.742173 8.854151 8.941027 10.004916 9.090540 10.992973 10.107651 10.880370 7.325047 6.597612 5.211929 4.296684 5.092010 7.061716 5.098948 6.437458 8.136778 7.427117 7.735342 7.170618 8.338358 4.903200 2.154182 1.394573 0.000000 12.130277 11.167676 10.188778 10.659905 8.960495 8.786428 9.901163 9.997169 11.028226 9.934075 11.893212 10.937261 11.905018 8.284703 7.670118 6.271453 5.380895 6.149702 8.145505 6.081718 7.501353 9.219980 8.448052 8.736667 8.139699 9.372132 5.895374 2.485457 2.154811 1.084226 0.000000 10.213647 9.254757 8.195158 8.618621 6.962894 6.922708 8.144349 8.378463 9.222869 7.847069 9.814013 8.993765 10.166848 6.214305 5.884818 4.475055 3.792331 4.786270 6.500039 4.227586 6.060708 7.571193 7.178908 7.389228 7.124446 8.085446 4.822922 3.396945 2.411510 1.396383 2.156221 0.000000 10.538726 9.630045 8.478977 8.719164 7.321986 7.473640 8.752947 9.091609 9.743070 7.825845 9.891717 9.045929 10.727508 6.473310 6.559216 5.162514 4.658702 5.696061 7.267073 4.749441 6.920641 8.319640 8.056774 8.184999 8.066621 8.969223 5.775519 4.295959 3.395886 2.154547 2.484947 1.084421 0.000000 8.986223 7.997281 6.965646 7.501083 5.681896 5.580154 6.818185 7.063678 7.923499 6.805764 8.671674 7.987202 8.873566 4.975238 4.513861 3.129812 2.513466 3.614311 5.147312 3.023667 4.807540 6.212050 6.013575 6.234268 6.095255 6.877464 3.864965 3.871920 2.787578 2.419622 3.402110 1.392886 2.146946 0.000000 8.328467 7.371857 6.237674 6.645348 4.994233 5.112090 6.440284 6.833479 7.448859 5.853310 7.777517 7.184106 8.454780 4.167489 4.215478 2.921000 2.721837 3.870667 4.988711 2.666138 4.872788 6.001360 6.135062 6.251303 6.397051 6.956243 4.310542 4.954636 3.870281 3.398690 4.293576 2.147791 2.467584 1.082730 0.000000 8.782752 7.741427 6.896416 7.691172 5.554209 5.108561 6.195409 6.244363 7.428231 7.204667 8.848171 8.231314 8.290360 5.071329 3.844206 2.558554 1.483911 2.461034 4.251171 2.902870 3.734241 5.328778 4.909775 5.295428 4.891335 5.746254 2.689244 3.410223 2.432018 2.813021 3.897245 2.429307 3.407963 1.403498 2.154182 0.000000 9.877821 8.834103 8.099621 8.965849 6.776681 6.179282 7.109452 6.988399 8.386255 8.544836 10.144934 9.438399 9.158712 6.387220 4.870904 3.700666 2.505541 3.015995 5.075535 4.067392 4.325454 6.113997 5.273661 5.776202 4.964948 6.105573 2.832365 2.149013 1.394561 2.417321 3.400858 2.783712 3.868117 2.412331 3.395140 1.402666 0.000000 9.954893 8.901985 8.317317 9.324278 7.008657 6.211779 6.969898 6.685986 8.292215 9.036804 10.473200 9.819065 8.969584 6.771223 4.867292 3.927825 2.708823 2.821320 4.855721 4.494320 3.993051 5.819291 4.780852 5.423000 4.331953 5.533137 2.518801 2.469583 2.149818 3.397774 4.293823 3.868151 4.952564 3.396387 4.293406 2.154103 1.084514 0.000000 C19H14F3NO 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.247,.6266,1.0666;-4.1888,.7454,.8667;-3.4976,-.2121,.1178;-4.2534,-1.4049,-.3857;-2.1378,-.0791,-.1419;-1.436,1.034,.3431;-2.1315,1.989,1.0957;-1.5988,2.8448,1.4942;-3.4955,1.848,1.3515;-3.5325,-2.1845,-1.2223;-5.3821,-1.0532,-1.0602;-4.6698,-2.2152,.6294;-4.0144,2.5972,1.9374;-1.6215,-.825,-.7287;.0063,1.2047,.0465;.9384,.0992,.2158;2.328,.4034,-.0945;2.6777,1.666,-.4957;.4621,2.4315,-.3613;.5724,-1.0308,.6381;1.7733,2.6744,-.6172;-.2056,3.2698,-.5086;2.1938,3.9834,-1.1462;2.1345,3.9833,-2.2358;3.2185,4.1806,-.8361;1.5421,4.7571,-.7446;3.6986,1.9233,-.7447;6.5037,-1.0381,1.3682;5.5908,-1.2843,.8373;5.4262,-2.5504,.2763;6.211,-3.2932,.3649;4.2421,-2.8563,-.3978;4.1073,-3.8369,-.8408;3.2299,-1.9058,-.5084;2.3178,-2.1495,-1.0384;3.386,-.6271,.0487;4.5783,-.3318,.726;4.7072,.6458,1.1775; 0.3856361 0.1211880 0.0986769 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= 612 RedAO= T EigKep= 1.14D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 8.54D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.34663765377 -1162.34663765 1 1.157778911132e+03 -6.569525057970e+03 2.325423300561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11780 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= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.53D+02 8.73D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 7.60D+01 2.15D+00. 114 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 6.70D-01 7.75D-02. 114 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 2.18D-03 3.65D-03. 114 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 4.62D-06 1.69D-04. 110 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 7.74D-09 9.67D-06. 42 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 1.26D-11 2.90D-07. 4 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 1.95D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.440 -8.444 398.290 -8.113 9.271 236.928 430.268 2.714 431.775 -6.504 12.158 255.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35235.100S Tue Feb 7 03:49:36 2023 -24.72288 -24.71879 -24.71742 -19.08638 -14.39480 -10.43641 -10.25225 -10.23007 -10.22878 -10.20770 -10.20709 -10.20058 -10.19287 -10.19171 -10.19140 -10.19117 -10.19095 -10.18671 -10.18503 -10.17650 -10.17559 -10.17545 -10.17505 -10.17464 -1.32414 -1.23865 -1.23304 -1.01791 -1.00436 -0.88474 -0.86625 -0.82694 -0.81237 -0.78770 -0.76113 -0.75041 -0.74754 -0.71414 -0.70867 -0.66969 -0.64190 -0.63308 -0.61818 -0.60569 -0.60311 -0.59457 -0.59192 -0.56783 -0.53391 -0.52456 -0.51368 -0.50756 -0.48563 -0.48356 -0.47880 -0.47738 -0.46865 -0.45942 -0.45552 -0.45401 -0.44667 -0.44506 -0.43675 -0.42970 -0.42353 -0.42264 -0.41589 -0.41156 -0.41091 -0.40333 -0.40018 -0.38317 -0.37386 -0.36664 -0.36319 -0.35979 -0.35063 -0.34619 -0.30073 -0.27799 -0.27613 -0.26373 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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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.181737 0.077449 -0.758538 0.876779 -0.764936 1.145383 -0.495704 0.171704 -0.450380 -0.164150 -0.111543 -0.098824 0.174014 0.179173 0.713198 -0.749219 1.423043 -1.030691 -0.349549 -0.552387 0.153932 0.188353 -0.289609 0.207024 0.184074 0.184353 0.190482 0.164082 -0.283643 -0.322653 0.164588 -0.243749 0.163456 -0.753545 0.166076 1.122533 -0.572389 0.160074 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 19 20 21 23 29 30 32 34 36 37 C C C C C C C F F F C C C C C O N C C C C C C C 0.259186 -0.758538 0.876779 -0.585763 1.145383 -0.324000 -0.276366 -0.164150 -0.111543 -0.098824 0.713198 -0.749219 1.423043 -0.840209 -0.161197 -0.552387 0.153932 0.285842 -0.119560 -0.158065 -0.080292 -0.587469 1.122533 -0.412314 -0.00000 2.29464132e+00 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Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] 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 0 315.20460959999986 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oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/water/CONF7 #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 CONF7 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1923.9977857072 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0359364059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.083495 0.000000 2.159631 1.398277 0.000000 2.687632 2.489233 1.499230 0.000000 3.409636 2.429697 1.390716 2.508556 0.000000 3.900423 2.816949 2.419387 3.796969 1.402396 0.000000 3.400475 2.414800 2.768909 4.267936 2.410123 1.400795 0.000000 4.290966 3.392497 3.852772 5.351684 3.393602 2.151897 1.083958 0.000000 2.154230 1.389746 2.401182 3.764765 2.790574 2.433342 1.394917 2.147407 0.000000 4.010069 3.657679 2.384898 1.351774 2.746855 4.147838 4.975333 6.034269 4.784008 0.000000 2.713492 2.893374 2.376249 1.361058 3.509580 4.679409 4.946573 6.002655 4.218053 2.174145 0.000000 2.932618 3.008764 2.376632 1.364004 3.401288 4.593087 4.933086 5.981804 4.290676 2.173247 2.170827 0.000000 2.482093 2.146182 3.386725 4.633645 3.874014 3.410873 2.150319 2.468389 1.083475 5.751577 4.917434 5.029867 0.000000 4.298190 3.406175 2.147543 2.716784 1.080363 2.153766 3.392158 4.290546 3.870884 2.396703 3.782055 3.615135 4.954342 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7.178681 7.129868 8.466827 6.106890 4.890205 4.954282 4.305228 6.183389 8.612011 9.044524 9.438691 6.537121 6.416258 3.950251 4.794032 4.471557 3.302479 2.592691 6.029255 2.099360 2.307033 1.088429 1.781371 1.775106 0.000000 9.218768 8.135978 7.555680 8.627849 6.199714 5.323338 6.114021 5.824455 7.493629 8.330162 9.561228 9.436353 8.193810 5.988022 3.843873 3.445043 2.147410 1.081864 3.298496 4.517938 2.070556 4.136556 2.582507 2.985532 2.309563 3.560998 0.000000 11.871836 10.851725 10.112876 10.905284 8.824696 8.269347 9.154428 8.985697 10.407365 10.428345 12.131269 11.259527 11.143159 8.394057 6.999470 5.795994 4.653359 5.042269 7.178404 5.976048 6.332517 8.191076 7.078972 7.569195 6.548701 7.916119 4.593747 0.000000 11.007343 9.987967 9.179604 9.920579 7.883046 7.415785 8.391357 8.316928 9.624776 9.396115 11.138077 10.304764 10.418094 7.394574 6.164966 4.893355 3.789800 4.355183 6.445708 5.028724 5.688621 7.493253 6.574364 7.009842 6.188151 7.442649 4.046240 1.084377 0.000000 11.163985 10.181222 9.226368 9.769561 7.968440 7.742173 8.854151 8.941027 10.004916 9.090540 10.992973 10.107651 10.880370 7.325047 6.597612 5.211929 4.296684 5.092010 7.061716 5.098948 6.437458 8.136778 7.427117 7.735342 7.170618 8.338358 4.903200 2.154182 1.394573 0.000000 12.130277 11.167676 10.188778 10.659905 8.960495 8.786428 9.901163 9.997169 11.028226 9.934075 11.893212 10.937261 11.905018 8.284703 7.670118 6.271453 5.380895 6.149702 8.145505 6.081718 7.501353 9.219980 8.448052 8.736667 8.139699 9.372132 5.895374 2.485457 2.154811 1.084226 0.000000 10.213647 9.254757 8.195158 8.618621 6.962894 6.922708 8.144349 8.378463 9.222869 7.847069 9.814013 8.993765 10.166848 6.214305 5.884818 4.475055 3.792331 4.786270 6.500039 4.227586 6.060708 7.571193 7.178908 7.389228 7.124446 8.085446 4.822922 3.396945 2.411510 1.396383 2.156221 0.000000 10.538726 9.630045 8.478977 8.719164 7.321986 7.473640 8.752947 9.091609 9.743070 7.825845 9.891717 9.045929 10.727508 6.473310 6.559216 5.162514 4.658702 5.696061 7.267073 4.749441 6.920641 8.319640 8.056774 8.184999 8.066621 8.969223 5.775519 4.295959 3.395886 2.154547 2.484947 1.084421 0.000000 8.986223 7.997281 6.965646 7.501083 5.681896 5.580154 6.818185 7.063678 7.923499 6.805764 8.671674 7.987202 8.873566 4.975238 4.513861 3.129812 2.513466 3.614311 5.147312 3.023667 4.807540 6.212050 6.013575 6.234268 6.095255 6.877464 3.864965 3.871920 2.787578 2.419622 3.402110 1.392886 2.146946 0.000000 8.328467 7.371857 6.237674 6.645348 4.994233 5.112090 6.440284 6.833479 7.448859 5.853310 7.777517 7.184106 8.454780 4.167489 4.215478 2.921000 2.721837 3.870667 4.988711 2.666138 4.872788 6.001360 6.135062 6.251303 6.397051 6.956243 4.310542 4.954636 3.870281 3.398690 4.293576 2.147791 2.467584 1.082730 0.000000 8.782752 7.741427 6.896416 7.691172 5.554209 5.108561 6.195409 6.244363 7.428231 7.204667 8.848171 8.231314 8.290360 5.071329 3.844206 2.558554 1.483911 2.461034 4.251171 2.902870 3.734241 5.328778 4.909775 5.295428 4.891335 5.746254 2.689244 3.410223 2.432018 2.813021 3.897245 2.429307 3.407963 1.403498 2.154182 0.000000 9.877821 8.834103 8.099621 8.965849 6.776681 6.179282 7.109452 6.988399 8.386255 8.544836 10.144934 9.438399 9.158712 6.387220 4.870904 3.700666 2.505541 3.015995 5.075535 4.067392 4.325454 6.113997 5.273661 5.776202 4.964948 6.105573 2.832365 2.149013 1.394561 2.417321 3.400858 2.783712 3.868117 2.412331 3.395140 1.402666 0.000000 9.954893 8.901985 8.317317 9.324278 7.008657 6.211779 6.969898 6.685986 8.292215 9.036804 10.473200 9.819065 8.969584 6.771223 4.867292 3.927825 2.708823 2.821320 4.855721 4.494320 3.993051 5.819291 4.780852 5.423000 4.331953 5.533137 2.518801 2.469583 2.149818 3.397774 4.293823 3.868151 4.952564 3.396387 4.293406 2.154103 1.084514 0.000000 C19H14F3NO 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.247,.6266,1.0666;-4.1888,.7454,.8667;-3.4976,-.2121,.1178;-4.2534,-1.4049,-.3857;-2.1378,-.0791,-.1419;-1.436,1.034,.3431;-2.1315,1.989,1.0957;-1.5988,2.8448,1.4942;-3.4955,1.848,1.3515;-3.5325,-2.1845,-1.2223;-5.3821,-1.0532,-1.0602;-4.6698,-2.2152,.6294;-4.0144,2.5972,1.9374;-1.6215,-.825,-.7287;.0063,1.2047,.0465;.9384,.0992,.2158;2.328,.4034,-.0945;2.6777,1.666,-.4957;.4621,2.4315,-.3613;.5724,-1.0308,.6381;1.7733,2.6744,-.6172;-.2056,3.2698,-.5086;2.1938,3.9834,-1.1462;2.1345,3.9833,-2.2358;3.2185,4.1806,-.8361;1.5421,4.7571,-.7446;3.6986,1.9233,-.7447;6.5037,-1.0381,1.3682;5.5908,-1.2843,.8373;5.4262,-2.5504,.2763;6.211,-3.2932,.3649;4.2421,-2.8563,-.3978;4.1073,-3.8369,-.8408;3.2299,-1.9058,-.5084;2.3178,-2.1495,-1.0384;3.386,-.6271,.0487;4.5783,-.3318,.726;4.7072,.6458,1.1775; 0.3856361 0.1211880 0.0986769 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= 612 RedAO= T EigKep= 1.14D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 8.54D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.34663765375 -1162.34663765 1 1.157778911633e+03 -6.569525057956e+03 2.325423300045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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. PT307.500S Tue Feb 7 03:50:16 2023 -24.72288 -24.71879 -24.71742 -19.08638 -14.39480 -10.43641 -10.25225 -10.23007 -10.22878 -10.20770 -10.20709 -10.20058 -10.19287 -10.19171 -10.19140 -10.19117 -10.19095 -10.18671 -10.18503 -10.17650 -10.17559 -10.17545 -10.17505 -10.17464 -1.32414 -1.23865 -1.23304 -1.01791 -1.00436 -0.88474 -0.86625 -0.82694 -0.81237 -0.78770 -0.76113 -0.75041 -0.74754 -0.71414 -0.70867 -0.66969 -0.64190 -0.63308 -0.61818 -0.60569 -0.60311 -0.59457 -0.59192 -0.56783 -0.53391 -0.52456 -0.51368 -0.50756 -0.48563 -0.48356 -0.47880 -0.47738 -0.46865 -0.45942 -0.45552 -0.45401 -0.44667 -0.44506 -0.43675 -0.42970 -0.42353 -0.42264 -0.41589 -0.41156 -0.41091 -0.40333 -0.40018 -0.38317 -0.37386 -0.36664 -0.36319 -0.35979 -0.35063 -0.34619 -0.30073 -0.27799 -0.27613 -0.26373 -0.25342 -0.24790 -0.22398 -0.05292 -0.03904 -0.03586 -0.02503 -0.01701 0.00404 0.00564 0.01354 0.01710 0.02720 0.03065 0.03360 0.04004 0.04049 0.04456 0.04922 0.04975 0.05279 0.05682 0.05693 0.06323 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0.55504 0.55761 0.56045 0.56372 0.56723 0.57623 0.58478 0.59009 0.59514 0.60402 0.60923 0.61393 0.61555 0.62302 0.62760 0.63166 0.63877 0.64490 0.64827 0.65013 0.65311 0.66139 0.66948 0.67914 0.68535 0.68799 0.69185 0.69435 0.69573 0.70453 0.70587 0.71147 0.71828 0.71946 0.72182 0.72542 0.73114 0.74283 0.75089 0.75658 0.76006 0.76352 0.76623 0.77172 0.77798 0.77929 0.78388 0.78551 0.79435 0.80518 0.81138 0.81612 0.82693 0.83588 0.84141 0.84900 0.84937 0.85984 0.86641 0.87809 0.89471 0.90461 0.91503 0.92095 0.93123 0.93281 0.94356 0.95338 0.95483 0.96155 0.96692 0.97822 0.98144 0.98302 0.98999 1.01290 1.02762 1.03379 1.04790 1.04882 1.05138 1.06053 1.06143 1.06623 1.07420 1.08163 1.08280 1.09195 1.10652 1.11061 1.11798 1.12943 1.13928 1.15082 1.15407 1.16199 1.17001 1.18548 1.20859 1.23173 1.26869 1.27809 1.28622 1.32065 1.33305 1.34236 1.34694 1.36763 1.37995 1.39524 1.39831 1.41548 1.41609 1.42863 1.43703 1.45036 1.46429 1.46876 1.47587 1.47796 1.48365 1.48752 1.49913 1.50408 1.50566 1.51281 1.51700 1.52418 1.52658 1.53000 1.54176 1.54499 1.55326 1.55898 1.56961 1.57345 1.57533 1.58141 1.58843 1.59378 1.59735 1.61144 1.62594 1.63904 1.65240 1.66189 1.66328 1.66690 1.67544 1.68502 1.69069 1.71824 1.72998 1.73661 1.74206 1.74583 1.75077 1.75332 1.76669 1.77658 1.78342 1.78793 1.79643 1.80446 1.81897 1.82481 1.83059 1.84274 1.84814 1.86593 1.88928 1.89592 1.91033 1.91892 1.92566 1.92994 1.94169 1.94564 1.94699 1.95378 1.95879 1.96612 1.96969 1.98129 1.98373 1.98782 2.00326 2.01415 2.02196 2.03099 2.03893 2.05393 2.05560 2.06666 2.07199 2.08063 2.08865 2.09751 2.11760 2.13158 2.14478 2.17052 2.18114 2.18957 2.20986 2.23226 2.25737 2.26030 2.28843 2.30316 2.31419 2.35658 2.36678 2.37369 2.39697 2.40142 2.41055 2.42052 2.42322 2.43515 2.43661 2.46697 2.47058 2.48326 2.48891 2.49696 2.56978 2.57942 2.59308 2.61074 2.62447 2.64331 2.65859 2.66272 2.66928 2.67482 2.68465 2.68702 2.70225 2.70540 2.72611 2.73147 2.73633 2.76091 2.76329 2.76697 2.76812 2.77426 2.77622 2.80369 2.80770 2.81175 2.81687 2.82144 2.83247 2.85014 2.85352 2.86157 2.87348 2.88515 2.89646 2.90475 2.91020 2.91824 2.92570 2.93788 2.94485 2.94912 2.96082 2.97404 2.98101 2.98731 2.99661 3.00137 3.04137 3.05444 3.06880 3.08531 3.10367 3.10722 3.20209 3.20447 3.20969 3.21627 3.27754 3.28217 3.33499 3.36003 3.36921 3.37474 3.39208 3.40245 3.49144 3.49891 3.52035 3.52787 3.54866 3.56102 3.59449 3.61304 3.62405 3.65893 3.67976 3.70717 3.72762 3.74145 3.74390 3.74516 3.76051 3.76461 3.77230 3.78436 3.79821 3.83413 3.87140 3.89771 3.90778 3.92496 3.95678 3.95931 3.99524 4.02616 4.04376 4.10474 4.14152 4.15132 4.15562 4.15908 4.17193 4.19494 4.24117 4.34784 4.41891 4.56371 4.71908 4.84302 4.84829 4.89222 4.92858 4.93149 5.11404 5.20447 5.31184 5.78876 6.29895 6.34410 6.36190 6.37995 6.38268 6.41971 6.47719 6.70032 6.74921 23.50063 23.59708 23.67278 23.76809 23.86412 23.91319 23.93523 23.93998 23.95796 23.96239 23.96424 24.05362 24.05667 24.08416 24.09839 24.11985 24.13714 24.18032 24.19362 35.57389 50.07229 66.74037 66.76844 66.82357 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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.181737 0.077449 -0.758538 0.876779 -0.764936 1.145383 -0.495704 0.171704 -0.450380 -0.164150 -0.111543 -0.098824 0.174014 0.179173 0.713198 -0.749218 1.423043 -1.030691 -0.349550 -0.552387 0.153932 0.188353 -0.289609 0.207024 0.184074 0.184353 0.190482 0.164082 -0.283643 -0.322653 0.164588 -0.243749 0.163456 -0.753545 0.166076 1.122533 -0.572389 0.160074 -0.00000 5.8324 13.7429 -2.6061 15.1550 -127.2675 -107.8119 -139.4516 1.5126 -9.4327 0.9396 -2.4238 17.0318 -14.6079 1.5126 -9.4327 0.9396 66.1225 96.2067 -20.3573 51.8459 74.7649 46.5247 -27.9833 13.8802 -33.1904 -20.4743 -9394.8036 -2476.6833 -594.6111 -94.1781 25.3230 218.4151 -34.7709 26.4648 2.4182 -1917.9695 -1753.9146 -564.3910 8.1360 -101.6391 73.6705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-07T00:00:00.000 0 Wavefunction CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.3466377 RMSD=8.359e-09 Dipole=1.8333304,5.5236048,-1.2959617 Quadrupole=-1.2876773,12.6564305,-11.3687532,-0.6308751,-6.6021613,-1.4747841 PG=C01 [X(C19H14F3N1O1)] 0 -5.2376570549 0.2706207682 0.8315479022 0 -4.186969738 0.4756035482 0.6642179436 0 -3.3790878955 -0.4576915643 0.0073582606 0 -3.9999785692 -1.7455845355 -0.4437699083 0 -2.0271388676 -0.2139926412 -0.2092888604 0 -1.4518706048 0.9884002811 0.2266383801 0 -2.264017581 1.9191341278 0.8872288163 0 -1.82972732 2.8445762621 1.2476655905 0 -3.6192860515 1.6668220808 1.1002550042 0 -3.1750027017 -2.5049515576 -1.1987989904 0 -5.1255093202 -1.544661868 -1.1822071539 0 -4.3844746109 -2.5261199476 0.6066743744 0 -4.2296504425 2.3992039651 1.6150271459 0 -1.4196347638 -0.9433664334 -0.7251737642 0 -0.0196626117 1.2750519173 -0.026130647 0 1.0013190118 0.275013956 0.2513954085 0 2.3694779702 0.6884801047 -0.0258780999 0 2.6194824908 1.9506516313 -0.4968533047 0 0.3394461051 2.5112382597 -0.4972540916 0 0.722035382 -0.8556445921 0.7339207677 0 1.6328547321 2.8598924537 -0.7191511711 0 -0.3949867977 3.2720948891 -0.7251076514 0 1.9546690312 4.1667628148 -1.3179698224 0 1.9432530591 4.092693868 -2.4065812631 0 2.9425135097 4.4785910745 -0.9832865164 0 1.2180588306 4.8994824177 -0.9936167179 0 3.622488842 2.2867097088 -0.7237289303 0 6.5915472001 -0.259113853 1.685831808 0 5.7290557024 -0.6230133934 1.1385126845 0 5.7055564046 -1.9317087809 0.6572661872 0 6.5504247641 -2.5902699712 0.8247195236 0 4.5850342683 -2.3893290064 -0.0390810047 0 4.5599541851 -3.4041457042 -0.4205084774 0 3.4959936349 -1.5471195188 -0.2507509709 0 2.6339620628 -1.9083079503 -0.7973304334 0 3.5100162503 -0.2269466109 0.2254367826 0 4.6395895557 0.2211888457 0.925944703 0 4.6587634377 1.2329825471 1.3159159331 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2377,.2706,.8315;-4.187,.4756,.6642;-3.3791,-.4577,.0074;-4,-1.7456,-.4438;-2.0271,-.214,-.2093;-1.4519,.9884,.2266;-2.264,1.9191,.8872;-1.8297,2.8446,1.2477;-3.6193,1.6668,1.1003;-3.175,-2.505,-1.1988;-5.1255,-1.5447,-1.1822;-4.3845,-2.5261,.6067;-4.2297,2.3992,1.615;-1.4196,-.9434,-.7252;-.0197,1.2751,-.0261;1.0013,.275,.2514;2.3695,.6885,-.0259;2.6195,1.9507,-.4969;.3394,2.5112,-.4973;.722,-.8556,.7339;1.6329,2.8599,-.7192;-.395,3.2721,-.7251;1.9547,4.1668,-1.318;1.9433,4.0927,-2.4066;2.9425,4.4786,-.9833;1.2181,4.8995,-.9936;3.6225,2.2867,-.7237;6.5915,-.2591,1.6858;5.7291,-.623,1.1385;5.7056,-1.9317,.6573;6.5504,-2.5903,.8247;4.585,-2.3893,-.0391;4.56,-3.4041,-.4205;3.496,-1.5471,-.2508;2.634,-1.9083,-.7973;3.51,-.2269,.2254;4.6396,.2212,.9259;4.6588,1.233,1.3159; oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/water/CONF7 #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 CONF7 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1923.9977857072 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0359364059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.083495 0.000000 2.159631 1.398277 0.000000 2.687632 2.489233 1.499230 0.000000 3.409636 2.429697 1.390716 2.508556 0.000000 3.900423 2.816949 2.419387 3.796969 1.402396 0.000000 3.400475 2.414800 2.768909 4.267936 2.410123 1.400795 0.000000 4.290966 3.392497 3.852772 5.351684 3.393602 2.151897 1.083958 0.000000 2.154230 1.389746 2.401182 3.764765 2.790574 2.433342 1.394917 2.147407 0.000000 4.010069 3.657679 2.384898 1.351774 2.746855 4.147838 4.975333 6.034269 4.784008 0.000000 2.713492 2.893374 2.376249 1.361058 3.509580 4.679409 4.946573 6.002655 4.218053 2.174145 0.000000 2.932618 3.008764 2.376632 1.364004 3.401288 4.593087 4.933086 5.981804 4.290676 2.173247 2.170827 0.000000 2.482093 2.146182 3.386725 4.633645 3.874014 3.410873 2.150319 2.468389 1.083475 5.751577 4.917434 5.029867 0.000000 4.298190 3.406175 2.147543 2.716784 1.080363 2.153766 3.392158 4.290546 3.870884 2.396703 3.782055 3.615135 4.954342 0.000000 5.382561 4.299087 3.780114 5.014138 2.506145 1.482323 2.507229 2.713355 3.792033 5.061595 5.946173 5.822451 4.656298 2.714768 0.000000 6.265893 5.208551 4.447963 5.438663 3.102082 2.554931 3.710773 3.950953 4.899764 5.222350 6.550150 6.081065 5.808159 2.880825 1.455850 0.000000 7.666700 6.596102 5.861811 6.831492 4.492030 3.841409 4.880323 4.889171 6.171760 6.504999 7.905622 7.506641 7.011964 4.184413 2.460093 1.455917 0.000000 8.143819 7.060570 6.483610 7.581705 5.134147 4.245619 5.075948 4.861884 6.446204 7.343105 8.524777 8.385384 7.181355 4.974127 2.764616 2.446649 1.370181 0.000000 6.155498 5.097182 4.785047 6.078981 3.620847 2.460055 3.007558 2.803778 4.351624 6.164874 6.839973 6.993501 5.034970 3.883376 1.370793 2.449337 2.768695 2.347940 0.000000 6.065966 5.086788 4.183954 4.947359 2.976461 2.895463 4.079144 4.524054 5.034293 4.652153 6.191936 5.374302 5.990791 2.592953 2.380685 1.260642 2.382369 3.604221 3.605283 0.000000 7.504194 6.439635 6.054234 7.281144 4.806691 3.729951 4.318692 3.982220 5.684948 7.219910 8.080223 8.183837 6.326894 4.876731 2.392240 2.832383 2.395469 1.359989 1.357831 4.092215 0.000000 5.906224 4.912202 4.832460 6.184838 3.883658 2.690369 2.814855 2.476507 4.037939 6.428619 6.766678 7.163027 4.576332 4.338204 2.148864 3.447568 3.847889 3.299293 1.081763 4.518267 2.069321 0.000000 8.457535 7.434612 7.182690 8.436700 6.022872 4.908392 5.264224 4.759445 6.570121 8.416621 9.097677 9.417201 7.069126 6.152297 3.732134 4.303196 3.733633 2.455068 2.454237 5.563651 1.473112 2.583176 0.000000 8.755524 7.751953 7.406782 8.559213 6.256169 5.300693 5.768420 5.398768 7.008894 8.437073 9.123940 9.639945 7.559496 6.284747 4.178360 4.746236 4.175894 2.948337 2.952749 5.986667 2.112715 2.994679 1.091188 0.000000 9.376344 8.340726 8.081516 9.339681 6.878725 5.740728 6.095705 5.515563 7.436693 9.286567 10.070359 10.260541 7.906644 6.963662 4.466911 4.791945 3.950942 2.594503 3.298888 6.027719 2.098847 3.558258 1.088617 1.781349 0.000000 8.150697 7.178681 7.129868 8.466827 6.106890 4.890205 4.954282 4.305228 6.183389 8.612011 9.044524 9.438691 6.537121 6.416258 3.950251 4.794032 4.471557 3.302479 2.592691 6.029255 2.099360 2.307033 1.088429 1.781371 1.775106 0.000000 9.218768 8.135978 7.555680 8.627849 6.199714 5.323338 6.114021 5.824455 7.493629 8.330162 9.561228 9.436353 8.193810 5.988022 3.843873 3.445043 2.147410 1.081864 3.298496 4.517938 2.070556 4.136556 2.582507 2.985532 2.309563 3.560998 0.000000 11.871836 10.851725 10.112876 10.905284 8.824696 8.269347 9.154428 8.985697 10.407365 10.428345 12.131269 11.259527 11.143159 8.394057 6.999470 5.795994 4.653359 5.042269 7.178404 5.976048 6.332517 8.191076 7.078972 7.569195 6.548701 7.916119 4.593747 0.000000 11.007343 9.987967 9.179604 9.920579 7.883046 7.415785 8.391357 8.316928 9.624776 9.396115 11.138077 10.304764 10.418094 7.394574 6.164966 4.893355 3.789800 4.355183 6.445708 5.028724 5.688621 7.493253 6.574364 7.009842 6.188151 7.442649 4.046240 1.084377 0.000000 11.163985 10.181222 9.226368 9.769561 7.968440 7.742173 8.854151 8.941027 10.004916 9.090540 10.992973 10.107651 10.880370 7.325047 6.597612 5.211929 4.296684 5.092010 7.061716 5.098948 6.437458 8.136778 7.427117 7.735342 7.170618 8.338358 4.903200 2.154182 1.394573 0.000000 12.130277 11.167676 10.188778 10.659905 8.960495 8.786428 9.901163 9.997169 11.028226 9.934075 11.893212 10.937261 11.905018 8.284703 7.670118 6.271453 5.380895 6.149702 8.145505 6.081718 7.501353 9.219980 8.448052 8.736667 8.139699 9.372132 5.895374 2.485457 2.154811 1.084226 0.000000 10.213647 9.254757 8.195158 8.618621 6.962894 6.922708 8.144349 8.378463 9.222869 7.847069 9.814013 8.993765 10.166848 6.214305 5.884818 4.475055 3.792331 4.786270 6.500039 4.227586 6.060708 7.571193 7.178908 7.389228 7.124446 8.085446 4.822922 3.396945 2.411510 1.396383 2.156221 0.000000 10.538726 9.630045 8.478977 8.719164 7.321986 7.473640 8.752947 9.091609 9.743070 7.825845 9.891717 9.045929 10.727508 6.473310 6.559216 5.162514 4.658702 5.696061 7.267073 4.749441 6.920641 8.319640 8.056774 8.184999 8.066621 8.969223 5.775519 4.295959 3.395886 2.154547 2.484947 1.084421 0.000000 8.986223 7.997281 6.965646 7.501083 5.681896 5.580154 6.818185 7.063678 7.923499 6.805764 8.671674 7.987202 8.873566 4.975238 4.513861 3.129812 2.513466 3.614311 5.147312 3.023667 4.807540 6.212050 6.013575 6.234268 6.095255 6.877464 3.864965 3.871920 2.787578 2.419622 3.402110 1.392886 2.146946 0.000000 8.328467 7.371857 6.237674 6.645348 4.994233 5.112090 6.440284 6.833479 7.448859 5.853310 7.777517 7.184106 8.454780 4.167489 4.215478 2.921000 2.721837 3.870667 4.988711 2.666138 4.872788 6.001360 6.135062 6.251303 6.397051 6.956243 4.310542 4.954636 3.870281 3.398690 4.293576 2.147791 2.467584 1.082730 0.000000 8.782752 7.741427 6.896416 7.691172 5.554209 5.108561 6.195409 6.244363 7.428231 7.204667 8.848171 8.231314 8.290360 5.071329 3.844206 2.558554 1.483911 2.461034 4.251171 2.902870 3.734241 5.328778 4.909775 5.295428 4.891335 5.746254 2.689244 3.410223 2.432018 2.813021 3.897245 2.429307 3.407963 1.403498 2.154182 0.000000 9.877821 8.834103 8.099621 8.965849 6.776681 6.179282 7.109452 6.988399 8.386255 8.544836 10.144934 9.438399 9.158712 6.387220 4.870904 3.700666 2.505541 3.015995 5.075535 4.067392 4.325454 6.113997 5.273661 5.776202 4.964948 6.105573 2.832365 2.149013 1.394561 2.417321 3.400858 2.783712 3.868117 2.412331 3.395140 1.402666 0.000000 9.954893 8.901985 8.317317 9.324278 7.008657 6.211779 6.969898 6.685986 8.292215 9.036804 10.473200 9.819065 8.969584 6.771223 4.867292 3.927825 2.708823 2.821320 4.855721 4.494320 3.993051 5.819291 4.780852 5.423000 4.331953 5.533137 2.518801 2.469583 2.149818 3.397774 4.293823 3.868151 4.952564 3.396387 4.293406 2.154103 1.084514 0.000000 C19H14F3NO 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.247,.6266,1.0666;-4.1888,.7454,.8667;-3.4976,-.2121,.1178;-4.2534,-1.4049,-.3857;-2.1378,-.0791,-.1419;-1.436,1.034,.3431;-2.1315,1.989,1.0957;-1.5988,2.8448,1.4942;-3.4955,1.848,1.3515;-3.5325,-2.1845,-1.2223;-5.3821,-1.0532,-1.0602;-4.6698,-2.2152,.6294;-4.0144,2.5972,1.9374;-1.6215,-.825,-.7287;.0063,1.2047,.0465;.9384,.0992,.2158;2.328,.4034,-.0945;2.6777,1.666,-.4957;.4621,2.4315,-.3613;.5724,-1.0308,.6381;1.7733,2.6744,-.6172;-.2056,3.2698,-.5086;2.1938,3.9834,-1.1462;2.1345,3.9833,-2.2358;3.2185,4.1806,-.8361;1.5421,4.7571,-.7446;3.6986,1.9233,-.7447;6.5037,-1.0381,1.3682;5.5908,-1.2843,.8373;5.4262,-2.5504,.2763;6.211,-3.2932,.3649;4.2421,-2.8563,-.3978;4.1073,-3.8369,-.8408;3.2299,-1.9058,-.5084;2.3178,-2.1495,-1.0384;3.386,-.6271,.0487;4.5783,-.3318,.726;4.7072,.6458,1.1775; 0.3856361 0.1211880 0.0986769 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= 612 RedAO= T EigKep= 1.14D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 8.54D-07 NBFU= 608 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.34663765375 -1162.34663765 1 1.157778911633e+03 -6.569525057956e+03 2.325423300045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9726 312.10 0.3378 0.000 85 86 0.69893 -1162.20064759 2 Singlet-A 4.4337 279.64 0.0044 0.000 85 87 -0.40918 85 88 0.53433 3 Singlet-A 4.5160 274.55 0.0012 0.000 82 86 -0.11776 82 87 -0.15202 82 88 -0.10199 83 86 0.31523 83 87 0.31627 83 88 0.21796 84 86 0.28825 84 87 0.16117 84 88 0.13290 85 87 -0.12930 85 88 -0.20656 4 Singlet-A 4.5479 272.62 0.0126 0.000 82 87 -0.14421 83 87 0.30939 84 86 -0.20213 84 87 0.22525 85 87 0.38635 85 88 0.31672 85 89 -0.11750 5 Singlet-A 4.6129 268.78 0.0152 0.000 82 86 -0.12866 83 86 0.45165 83 87 -0.25005 84 86 0.18205 84 87 -0.10558 85 87 0.29619 85 89 -0.17759 6 Singlet-A 4.7504 261.00 0.0177 0.000 83 86 0.27605 84 86 -0.31009 85 89 0.55009 7 Singlet-A 4.8449 255.90 0.0203 0.000 82 86 0.28726 82 87 -0.12236 82 89 0.10615 83 89 0.12047 84 86 -0.11396 84 90 0.14027 85 89 -0.10193 85 90 0.54446 8 Singlet-A 4.9356 251.20 0.2194 0.000 82 86 0.10481 83 86 -0.20586 83 87 -0.13018 84 86 0.40958 84 87 0.25081 85 87 0.18248 85 89 0.30450 85 90 0.17004 9 Singlet-A 5.0691 244.59 0.0016 0.000 80 89 0.10239 81 86 0.26491 83 87 -0.10955 84 88 0.55696 85 88 0.14012 85 90 -0.10083 10 Singlet-A 5.0991 243.15 0.2554 0.000 81 86 -0.11838 82 86 -0.13560 83 87 -0.26988 84 86 -0.18811 84 87 0.51058 85 88 -0.13148 85 89 -0.14449 PT14961.400S Tue Feb 7 04:21:31 2023 -24.72288 -24.71879 -24.71742 -19.08638 -14.39480 -10.43641 -10.25225 -10.23007 -10.22878 -10.20770 -10.20709 -10.20058 -10.19287 -10.19171 -10.19140 -10.19117 -10.19095 -10.18671 -10.18503 -10.17650 -10.17559 -10.17545 -10.17505 -10.17464 -1.32414 -1.23865 -1.23304 -1.01791 -1.00436 -0.88474 -0.86625 -0.82694 -0.81237 -0.78770 -0.76113 -0.75041 -0.74754 -0.71414 -0.70867 -0.66969 -0.64190 -0.63308 -0.61818 -0.60569 -0.60311 -0.59457 -0.59192 -0.56783 -0.53391 -0.52456 -0.51368 -0.50756 -0.48563 -0.48356 -0.47880 -0.47738 -0.46865 -0.45942 -0.45552 -0.45401 -0.44667 -0.44506 -0.43675 -0.42970 -0.42353 -0.42264 -0.41589 -0.41156 -0.41091 -0.40333 -0.40018 -0.38317 -0.37386 -0.36664 -0.36319 -0.35979 -0.35063 -0.34619 -0.30073 -0.27799 -0.27613 -0.26373 -0.25342 -0.24790 -0.22398 -0.05292 -0.03904 -0.03586 -0.02503 -0.01701 0.00404 0.00564 0.01354 0.01710 0.02720 0.03065 0.03360 0.04004 0.04049 0.04456 0.04922 0.04975 0.05279 0.05682 0.05693 0.06323 0.06692 0.07431 0.08074 0.08357 0.08506 0.09119 0.09275 0.09752 0.09912 0.10181 0.10631 0.11323 0.11483 0.11862 0.12296 0.12433 0.12763 0.13062 0.13186 0.13312 0.13734 0.13967 0.14261 0.14924 0.15202 0.15453 0.15662 0.15866 0.16501 0.16585 0.17085 0.17185 0.17433 0.17896 0.18066 0.18449 0.18894 0.19347 0.19498 0.19519 0.19884 0.20446 0.20501 0.20652 0.20860 0.21190 0.21470 0.21711 0.21967 0.22250 0.22506 0.22743 0.22901 0.23258 0.23484 0.23570 0.24130 0.24384 0.24787 0.25080 0.25141 0.25387 0.25590 0.25885 0.26147 0.26402 0.26788 0.27029 0.27346 0.27552 0.27781 0.27964 0.28148 0.28189 0.28885 0.29325 0.29807 0.30408 0.30676 0.31037 0.31378 0.31566 0.32160 0.32308 0.32540 0.32874 0.33303 0.33692 0.33856 0.34466 0.35108 0.35433 0.35907 0.36082 0.36329 0.36748 0.37706 0.37866 0.37913 0.38761 0.39384 0.39706 0.39859 0.40427 0.40830 0.41184 0.42242 0.42621 0.43030 0.43780 0.45102 0.46363 0.46482 0.48114 0.48923 0.49812 0.50068 0.51148 0.51878 0.52632 0.53670 0.54108 0.54444 0.54777 0.55076 0.55504 0.55761 0.56045 0.56372 0.56723 0.57623 0.58478 0.59009 0.59514 0.60402 0.60923 0.61393 0.61555 0.62302 0.62760 0.63166 0.63877 0.64490 0.64827 0.65013 0.65311 0.66139 0.66948 0.67914 0.68535 0.68799 0.69185 0.69435 0.69573 0.70453 0.70587 0.71147 0.71828 0.71946 0.72182 0.72542 0.73114 0.74283 0.75089 0.75658 0.76006 0.76352 0.76623 0.77172 0.77798 0.77929 0.78388 0.78551 0.79435 0.80518 0.81138 0.81612 0.82693 0.83588 0.84141 0.84900 0.84937 0.85984 0.86641 0.87809 0.89471 0.90461 0.91503 0.92095 0.93123 0.93281 0.94356 0.95338 0.95483 0.96155 0.96692 0.97822 0.98144 0.98302 0.98999 1.01290 1.02762 1.03379 1.04790 1.04882 1.05138 1.06053 1.06143 1.06623 1.07420 1.08163 1.08280 1.09195 1.10652 1.11061 1.11798 1.12943 1.13928 1.15082 1.15407 1.16199 1.17001 1.18548 1.20859 1.23173 1.26869 1.27809 1.28622 1.32065 1.33305 1.34236 1.34694 1.36763 1.37995 1.39524 1.39831 1.41548 1.41609 1.42863 1.43703 1.45036 1.46429 1.46876 1.47587 1.47796 1.48365 1.48752 1.49913 1.50408 1.50566 1.51281 1.51700 1.52418 1.52658 1.53000 1.54176 1.54499 1.55326 1.55898 1.56961 1.57345 1.57533 1.58141 1.58843 1.59378 1.59735 1.61144 1.62594 1.63904 1.65240 1.66189 1.66328 1.66690 1.67544 1.68502 1.69069 1.71824 1.72998 1.73661 1.74206 1.74583 1.75077 1.75332 1.76669 1.77658 1.78342 1.78793 1.79643 1.80446 1.81897 1.82481 1.83059 1.84274 1.84814 1.86593 1.88928 1.89592 1.91033 1.91892 1.92566 1.92994 1.94169 1.94564 1.94699 1.95378 1.95879 1.96612 1.96969 1.98129 1.98373 1.98782 2.00326 2.01415 2.02196 2.03099 2.03893 2.05393 2.05560 2.06666 2.07199 2.08063 2.08865 2.09751 2.11760 2.13158 2.14478 2.17052 2.18114 2.18957 2.20986 2.23226 2.25737 2.26030 2.28843 2.30316 2.31419 2.35658 2.36678 2.37369 2.39697 2.40142 2.41055 2.42052 2.42322 2.43515 2.43661 2.46697 2.47058 2.48326 2.48891 2.49696 2.56978 2.57942 2.59308 2.61074 2.62447 2.64331 2.65859 2.66272 2.66928 2.67482 2.68465 2.68702 2.70225 2.70540 2.72611 2.73147 2.73633 2.76091 2.76329 2.76697 2.76812 2.77426 2.77622 2.80369 2.80770 2.81175 2.81687 2.82144 2.83247 2.85014 2.85352 2.86157 2.87348 2.88515 2.89646 2.90475 2.91020 2.91824 2.92570 2.93788 2.94485 2.94912 2.96082 2.97404 2.98101 2.98731 2.99661 3.00137 3.04137 3.05444 3.06880 3.08531 3.10367 3.10722 3.20209 3.20447 3.20969 3.21627 3.27754 3.28217 3.33499 3.36003 3.36921 3.37474 3.39208 3.40245 3.49144 3.49891 3.52035 3.52787 3.54866 3.56102 3.59449 3.61304 3.62405 3.65893 3.67976 3.70717 3.72762 3.74145 3.74390 3.74516 3.76051 3.76461 3.77230 3.78436 3.79821 3.83413 3.87140 3.89771 3.90778 3.92496 3.95678 3.95931 3.99524 4.02616 4.04376 4.10474 4.14152 4.15132 4.15562 4.15908 4.17193 4.19494 4.24117 4.34784 4.41891 4.56371 4.71908 4.84302 4.84829 4.89222 4.92858 4.93149 5.11404 5.20447 5.31184 5.78876 6.29895 6.34410 6.36190 6.37995 6.38268 6.41971 6.47719 6.70032 6.74921 23.50063 23.59708 23.67278 23.76809 23.86412 23.91319 23.93523 23.93998 23.95796 23.96239 23.96424 24.05362 24.05667 24.08416 24.09839 24.11985 24.13714 24.18032 24.19362 35.57389 50.07229 66.74037 66.76844 66.82357 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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.181737 0.077449 -0.758538 0.876779 -0.764936 1.145383 -0.495704 0.171704 -0.450380 -0.164150 -0.111543 -0.098824 0.174014 0.179173 0.713198 -0.749218 1.423043 -1.030691 -0.349550 -0.552387 0.153932 0.188353 -0.289609 0.207024 0.184074 0.184353 0.190482 0.164082 -0.283643 -0.322653 0.164588 -0.243749 0.163456 -0.753545 0.166076 1.122533 -0.572389 0.160074 -0.00000 5.8324 13.7429 -2.6061 15.1550 -127.2675 -107.8119 -139.4516 1.5126 -9.4327 0.9396 -2.4238 17.0318 -14.6079 1.5126 -9.4327 0.9396 66.1225 96.2067 -20.3573 51.8459 74.7649 46.5247 -27.9833 13.8802 -33.1904 -20.4743 -9394.8036 -2476.6833 -594.6111 -94.1781 25.3230 218.4151 -34.7709 26.4648 2.4182 -1917.9695 -1753.9146 -564.3910 8.1360 -101.6391 73.6705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-07T00:00:00.000 0 Electronic spectrum CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.3466377 RMSD=6.096e-09 PG=C01 [X(C19H14F3N1O1)] 0 -5.2376570549 0.2706207682 0.8315479022 0 -4.186969738 0.4756035482 0.6642179436 0 -3.3790878955 -0.4576915643 0.0073582606 0 -3.9999785692 -1.7455845355 -0.4437699083 0 -2.0271388676 -0.2139926412 -0.2092888604 0 -1.4518706048 0.9884002811 0.2266383801 0 -2.264017581 1.9191341278 0.8872288163 0 -1.82972732 2.8445762621 1.2476655905 0 -3.6192860515 1.6668220808 1.1002550042 0 -3.1750027017 -2.5049515576 -1.1987989904 0 -5.1255093202 -1.544661868 -1.1822071539 0 -4.3844746109 -2.5261199476 0.6066743744 0 -4.2296504425 2.3992039651 1.6150271459 0 -1.4196347638 -0.9433664334 -0.7251737642 0 -0.0196626117 1.2750519173 -0.026130647 0 1.0013190118 0.275013956 0.2513954085 0 2.3694779702 0.6884801047 -0.0258780999 0 2.6194824908 1.9506516313 -0.4968533047 0 0.3394461051 2.5112382597 -0.4972540916 0 0.722035382 -0.8556445921 0.7339207677 0 1.6328547321 2.8598924537 -0.7191511711 0 -0.3949867977 3.2720948891 -0.7251076514 0 1.9546690312 4.1667628148 -1.3179698224 0 1.9432530591 4.092693868 -2.4065812631 0 2.9425135097 4.4785910745 -0.9832865164 0 1.2180588306 4.8994824177 -0.9936167179 0 3.622488842 2.2867097088 -0.7237289303 0 6.5915472001 -0.259113853 1.685831808 0 5.7290557024 -0.6230133934 1.1385126845 0 5.7055564046 -1.9317087809 0.6572661872 0 6.5504247641 -2.5902699712 0.8247195236 0 4.5850342683 -2.3893290064 -0.0390810047 0 4.5599541851 -3.4041457042 -0.4205084774 0 3.4959936349 -1.5471195188 -0.2507509709 0 2.6339620628 -1.9083079503 -0.7973304334 0 3.5100162503 -0.2269466109 0.2254367826 0 4.6395895557 0.2211888457 0.925944703 0 4.6587634377 1.2329825471 1.3159159331 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2377,.2706,.8315;-4.187,.4756,.6642;-3.3791,-.4577,.0074;-4,-1.7456,-.4438;-2.0271,-.214,-.2093;-1.4519,.9884,.2266;-2.264,1.9191,.8872;-1.8297,2.8446,1.2477;-3.6193,1.6668,1.1003;-3.175,-2.505,-1.1988;-5.1255,-1.5447,-1.1822;-4.3845,-2.5261,.6067;-4.2297,2.3992,1.615;-1.4196,-.9434,-.7252;-.0197,1.2751,-.0261;1.0013,.275,.2514;2.3695,.6885,-.0259;2.6195,1.9507,-.4969;.3394,2.5112,-.4973;.722,-.8556,.7339;1.6329,2.8599,-.7192;-.395,3.2721,-.7251;1.9547,4.1668,-1.318;1.9433,4.0927,-2.4066;2.9425,4.4786,-.9833;1.2181,4.8995,-.9936;3.6225,2.2867,-.7237;6.5915,-.2591,1.6858;5.7291,-.623,1.1385;5.7056,-1.9317,.6573;6.5504,-2.5903,.8247;4.585,-2.3893,-.0391;4.56,-3.4041,-.4205;3.496,-1.5471,-.2508;2.634,-1.9083,-.7973;3.51,-.2269,.2254;4.6396,.2212,.9259;4.6588,1.233,1.3159; oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/water/CONF7 #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 CONF7 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1062 A 1062 1546 1206 85 85 1923.9977857072 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0359364059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.083495 0.000000 2.159631 1.398277 0.000000 2.687632 2.489233 1.499230 0.000000 3.409636 2.429697 1.390716 2.508556 0.000000 3.900423 2.816949 2.419387 3.796969 1.402396 0.000000 3.400475 2.414800 2.768909 4.267936 2.410123 1.400795 0.000000 4.290966 3.392497 3.852772 5.351684 3.393602 2.151897 1.083958 0.000000 2.154230 1.389746 2.401182 3.764765 2.790574 2.433342 1.394917 2.147407 0.000000 4.010069 3.657679 2.384898 1.351774 2.746855 4.147838 4.975333 6.034269 4.784008 0.000000 2.713492 2.893374 2.376249 1.361058 3.509580 4.679409 4.946573 6.002655 4.218053 2.174145 0.000000 2.932618 3.008764 2.376632 1.364004 3.401288 4.593087 4.933086 5.981804 4.290676 2.173247 2.170827 0.000000 2.482093 2.146182 3.386725 4.633645 3.874014 3.410873 2.150319 2.468389 1.083475 5.751577 4.917434 5.029867 0.000000 4.298190 3.406175 2.147543 2.716784 1.080363 2.153766 3.392158 4.290546 3.870884 2.396703 3.782055 3.615135 4.954342 0.000000 5.382561 4.299087 3.780114 5.014138 2.506145 1.482323 2.507229 2.713355 3.792033 5.061595 5.946173 5.822451 4.656298 2.714768 0.000000 6.265893 5.208551 4.447963 5.438663 3.102082 2.554931 3.710773 3.950953 4.899764 5.222350 6.550150 6.081065 5.808159 2.880825 1.455850 0.000000 7.666700 6.596102 5.861811 6.831492 4.492030 3.841409 4.880323 4.889171 6.171760 6.504999 7.905622 7.506641 7.011964 4.184413 2.460093 1.455917 0.000000 8.143819 7.060570 6.483610 7.581705 5.134147 4.245619 5.075948 4.861884 6.446204 7.343105 8.524777 8.385384 7.181355 4.974127 2.764616 2.446649 1.370181 0.000000 6.155498 5.097182 4.785047 6.078981 3.620847 2.460055 3.007558 2.803778 4.351624 6.164874 6.839973 6.993501 5.034970 3.883376 1.370793 2.449337 2.768695 2.347940 0.000000 6.065966 5.086788 4.183954 4.947359 2.976461 2.895463 4.079144 4.524054 5.034293 4.652153 6.191936 5.374302 5.990791 2.592953 2.380685 1.260642 2.382369 3.604221 3.605283 0.000000 7.504194 6.439635 6.054234 7.281144 4.806691 3.729951 4.318692 3.982220 5.684948 7.219910 8.080223 8.183837 6.326894 4.876731 2.392240 2.832383 2.395469 1.359989 1.357831 4.092215 0.000000 5.906224 4.912202 4.832460 6.184838 3.883658 2.690369 2.814855 2.476507 4.037939 6.428619 6.766678 7.163027 4.576332 4.338204 2.148864 3.447568 3.847889 3.299293 1.081763 4.518267 2.069321 0.000000 8.457535 7.434612 7.182690 8.436700 6.022872 4.908392 5.264224 4.759445 6.570121 8.416621 9.097677 9.417201 7.069126 6.152297 3.732134 4.303196 3.733633 2.455068 2.454237 5.563651 1.473112 2.583176 0.000000 8.755524 7.751953 7.406782 8.559213 6.256169 5.300693 5.768420 5.398768 7.008894 8.437073 9.123940 9.639945 7.559496 6.284747 4.178360 4.746236 4.175894 2.948337 2.952749 5.986667 2.112715 2.994679 1.091188 0.000000 9.376344 8.340726 8.081516 9.339681 6.878725 5.740728 6.095705 5.515563 7.436693 9.286567 10.070359 10.260541 7.906644 6.963662 4.466911 4.791945 3.950942 2.594503 3.298888 6.027719 2.098847 3.558258 1.088617 1.781349 0.000000 8.150697 7.178681 7.129868 8.466827 6.106890 4.890205 4.954282 4.305228 6.183389 8.612011 9.044524 9.438691 6.537121 6.416258 3.950251 4.794032 4.471557 3.302479 2.592691 6.029255 2.099360 2.307033 1.088429 1.781371 1.775106 0.000000 9.218768 8.135978 7.555680 8.627849 6.199714 5.323338 6.114021 5.824455 7.493629 8.330162 9.561228 9.436353 8.193810 5.988022 3.843873 3.445043 2.147410 1.081864 3.298496 4.517938 2.070556 4.136556 2.582507 2.985532 2.309563 3.560998 0.000000 11.871836 10.851725 10.112876 10.905284 8.824696 8.269347 9.154428 8.985697 10.407365 10.428345 12.131269 11.259527 11.143159 8.394057 6.999470 5.795994 4.653359 5.042269 7.178404 5.976048 6.332517 8.191076 7.078972 7.569195 6.548701 7.916119 4.593747 0.000000 11.007343 9.987967 9.179604 9.920579 7.883046 7.415785 8.391357 8.316928 9.624776 9.396115 11.138077 10.304764 10.418094 7.394574 6.164966 4.893355 3.789800 4.355183 6.445708 5.028724 5.688621 7.493253 6.574364 7.009842 6.188151 7.442649 4.046240 1.084377 0.000000 11.163985 10.181222 9.226368 9.769561 7.968440 7.742173 8.854151 8.941027 10.004916 9.090540 10.992973 10.107651 10.880370 7.325047 6.597612 5.211929 4.296684 5.092010 7.061716 5.098948 6.437458 8.136778 7.427117 7.735342 7.170618 8.338358 4.903200 2.154182 1.394573 0.000000 12.130277 11.167676 10.188778 10.659905 8.960495 8.786428 9.901163 9.997169 11.028226 9.934075 11.893212 10.937261 11.905018 8.284703 7.670118 6.271453 5.380895 6.149702 8.145505 6.081718 7.501353 9.219980 8.448052 8.736667 8.139699 9.372132 5.895374 2.485457 2.154811 1.084226 0.000000 10.213647 9.254757 8.195158 8.618621 6.962894 6.922708 8.144349 8.378463 9.222869 7.847069 9.814013 8.993765 10.166848 6.214305 5.884818 4.475055 3.792331 4.786270 6.500039 4.227586 6.060708 7.571193 7.178908 7.389228 7.124446 8.085446 4.822922 3.396945 2.411510 1.396383 2.156221 0.000000 10.538726 9.630045 8.478977 8.719164 7.321986 7.473640 8.752947 9.091609 9.743070 7.825845 9.891717 9.045929 10.727508 6.473310 6.559216 5.162514 4.658702 5.696061 7.267073 4.749441 6.920641 8.319640 8.056774 8.184999 8.066621 8.969223 5.775519 4.295959 3.395886 2.154547 2.484947 1.084421 0.000000 8.986223 7.997281 6.965646 7.501083 5.681896 5.580154 6.818185 7.063678 7.923499 6.805764 8.671674 7.987202 8.873566 4.975238 4.513861 3.129812 2.513466 3.614311 5.147312 3.023667 4.807540 6.212050 6.013575 6.234268 6.095255 6.877464 3.864965 3.871920 2.787578 2.419622 3.402110 1.392886 2.146946 0.000000 8.328467 7.371857 6.237674 6.645348 4.994233 5.112090 6.440284 6.833479 7.448859 5.853310 7.777517 7.184106 8.454780 4.167489 4.215478 2.921000 2.721837 3.870667 4.988711 2.666138 4.872788 6.001360 6.135062 6.251303 6.397051 6.956243 4.310542 4.954636 3.870281 3.398690 4.293576 2.147791 2.467584 1.082730 0.000000 8.782752 7.741427 6.896416 7.691172 5.554209 5.108561 6.195409 6.244363 7.428231 7.204667 8.848171 8.231314 8.290360 5.071329 3.844206 2.558554 1.483911 2.461034 4.251171 2.902870 3.734241 5.328778 4.909775 5.295428 4.891335 5.746254 2.689244 3.410223 2.432018 2.813021 3.897245 2.429307 3.407963 1.403498 2.154182 0.000000 9.877821 8.834103 8.099621 8.965849 6.776681 6.179282 7.109452 6.988399 8.386255 8.544836 10.144934 9.438399 9.158712 6.387220 4.870904 3.700666 2.505541 3.015995 5.075535 4.067392 4.325454 6.113997 5.273661 5.776202 4.964948 6.105573 2.832365 2.149013 1.394561 2.417321 3.400858 2.783712 3.868117 2.412331 3.395140 1.402666 0.000000 9.954893 8.901985 8.317317 9.324278 7.008657 6.211779 6.969898 6.685986 8.292215 9.036804 10.473200 9.819065 8.969584 6.771223 4.867292 3.927825 2.708823 2.821320 4.855721 4.494320 3.993051 5.819291 4.780852 5.423000 4.331953 5.533137 2.518801 2.469583 2.149818 3.397774 4.293823 3.868151 4.952564 3.396387 4.293406 2.154103 1.084514 0.000000 C19H14F3NO 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 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.247,.6266,1.0666;-4.1888,.7454,.8667;-3.4976,-.2121,.1178;-4.2534,-1.4049,-.3857;-2.1378,-.0791,-.1419;-1.436,1.034,.3431;-2.1315,1.989,1.0957;-1.5988,2.8448,1.4942;-3.4955,1.848,1.3515;-3.5325,-2.1845,-1.2223;-5.3821,-1.0532,-1.0602;-4.6698,-2.2152,.6294;-4.0144,2.5972,1.9374;-1.6215,-.825,-.7287;.0063,1.2047,.0465;.9384,.0992,.2158;2.328,.4034,-.0945;2.6777,1.666,-.4957;.4621,2.4315,-.3613;.5724,-1.0308,.6381;1.7733,2.6744,-.6172;-.2056,3.2698,-.5086;2.1938,3.9834,-1.1462;2.1345,3.9833,-2.2358;3.2185,4.1806,-.8361;1.5421,4.7571,-.7446;3.6986,1.9233,-.7447;6.5037,-1.0381,1.3682;5.5908,-1.2843,.8373;5.4262,-2.5504,.2763;6.211,-3.2932,.3649;4.2421,-2.8563,-.3978;4.1073,-3.8369,-.8408;3.2299,-1.9058,-.5084;2.3178,-2.1495,-1.0384;3.386,-.6271,.0487;4.5783,-.3318,.726;4.7072,.6458,1.1775; 0.3856361 0.1211880 0.0986769 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= 1062 RedAO= T EigKep= 1.15D-06 NBF= 1062 NBsUse= 1056 1.00D-06 EigRej= 8.97D-07 NBFU= 1056 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= 1157 1157 1157 1157 1157 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.35088938248 -1162.38732517110 -0.036435788624 -1162.42402330158 -0.036698130485 -1162.42443808829 -0.000414786708 -1162.42446966482 -0.000031576524 -1162.42447239897 -0.000002734150 -1162.42447309908 -0.000000700114 -1162.42447312524 -0.000000026161 -1162.42447313012 -0.000000004874 -1162.42447313033 -0.000000000215 -1162.42447313032 0.000000000012 -1162.42447313044 -0.000000000123 -1162.42447313 12 1.157382625950e+03 -6.569617009869e+03 2.325833702165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691478 LenY= 11320235836 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. PT14815.900S Tue Feb 7 04:52:27 2023 -24.72061 -24.71666 -24.71537 -19.08518 -14.39325 -10.43133 -10.24948 -10.22787 -10.22665 -10.20591 -10.20449 -10.19865 -10.19094 -10.18970 -10.18954 -10.18941 -10.18907 -10.18478 -10.18317 -10.17508 -10.17417 -10.17407 -10.17368 -10.17327 -1.31807 -1.23393 -1.22858 -1.01457 -1.00127 -0.88208 -0.86440 -0.82446 -0.81013 -0.78506 -0.75885 -0.74884 -0.74568 -0.71126 -0.70666 -0.66747 -0.63914 -0.63058 -0.61594 -0.60376 -0.59949 -0.59283 -0.58924 -0.56535 -0.53203 -0.52252 -0.51214 -0.50573 -0.48349 -0.48144 -0.47766 -0.47599 -0.46670 -0.45786 -0.45389 -0.45243 -0.44482 -0.44349 -0.43510 -0.42796 -0.42223 -0.42142 -0.41382 -0.41040 -0.40960 -0.40174 -0.39867 -0.38234 -0.37345 -0.36524 -0.36119 -0.35856 -0.34929 -0.34506 -0.29990 -0.27722 -0.27531 -0.26326 -0.25266 -0.24722 -0.22334 -0.05255 -0.03835 -0.03505 -0.02483 -0.01718 0.00285 0.00555 0.01210 0.01573 0.02571 0.02921 0.03217 0.03859 0.03956 0.04360 0.04801 0.04884 0.05128 0.05541 0.05573 0.06222 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1.66297 1.67483 1.68304 1.68427 1.68743 1.69579 1.70231 1.70902 1.71330 1.71883 1.73081 1.73421 1.74527 1.75356 1.76122 1.76809 1.77194 1.78806 1.79803 1.80317 1.80461 1.81195 1.82718 1.83072 1.84093 1.84336 1.85594 1.85896 1.87422 1.87849 1.89500 1.90026 1.90908 1.91698 1.92775 1.93573 1.93849 1.94913 1.95749 1.96125 1.97812 1.98543 2.00023 2.00153 2.00892 2.01352 2.02534 2.02922 2.03293 2.03818 2.04774 2.05884 2.06478 2.07799 2.08401 2.09288 2.09836 2.11156 2.12308 2.13009 2.13699 2.14379 2.15966 2.16882 2.18256 2.19159 2.19294 2.20646 2.21697 2.22436 2.23956 2.24753 2.27536 2.28663 2.29109 2.30304 2.31613 2.32406 2.33393 2.36093 2.36731 2.37597 2.38731 2.40314 2.43024 2.43288 2.44932 2.45344 2.46323 2.46792 2.48886 2.50237 2.51093 2.53662 2.54088 2.54469 2.55189 2.57572 2.57847 2.59720 2.60420 2.61735 2.62416 2.63415 2.64064 2.64445 2.67211 2.67740 2.68112 2.71940 2.72777 2.73207 2.73963 2.75011 2.75800 2.76735 2.77677 2.77693 2.78749 2.80377 2.80637 2.81327 2.81763 2.82385 2.83076 2.83875 2.84002 2.84717 2.85271 2.86343 2.87724 2.88655 2.89576 2.89681 2.90288 2.90860 2.91509 2.91715 2.92609 2.92758 2.93078 2.93792 2.94050 2.95061 2.95321 2.96570 2.96761 2.97441 2.98269 2.99043 2.99288 3.00443 3.01339 3.01917 3.02874 3.04937 3.06037 3.07058 3.07229 3.08580 3.08789 3.11150 3.11997 3.12587 3.13723 3.14005 3.14732 3.15504 3.17173 3.17465 3.18818 3.19169 3.20128 3.20692 3.21662 3.22463 3.22978 3.23677 3.24046 3.24545 3.25165 3.25578 3.26572 3.26693 3.28101 3.28589 3.29856 3.31206 3.31586 3.32130 3.32351 3.32975 3.34259 3.34704 3.35239 3.36523 3.36880 3.36925 3.38152 3.38663 3.39826 3.40506 3.41576 3.41809 3.42297 3.43851 3.44320 3.45619 3.45850 3.46841 3.47877 3.48329 3.50173 3.51319 3.52168 3.52678 3.53331 3.53584 3.54206 3.54718 3.55894 3.57143 3.57295 3.58127 3.59075 3.60729 3.61331 3.62926 3.63597 3.64120 3.64606 3.65432 3.66865 3.67286 3.67743 3.68091 3.69699 3.70192 3.71647 3.72762 3.73696 3.73884 3.75036 3.76895 3.77204 3.78175 3.79954 3.81469 3.81705 3.82874 3.84160 3.85852 3.87492 3.87600 3.88789 3.89876 3.92931 3.94692 3.96724 3.97511 3.99523 4.00420 4.02070 4.04902 4.06298 4.08779 4.10686 4.11504 4.13569 4.14155 4.15439 4.17002 4.17547 4.19099 4.19355 4.20249 4.20805 4.22553 4.23375 4.25465 4.25706 4.27008 4.27552 4.29137 4.29634 4.30291 4.31402 4.31579 4.32581 4.33706 4.34699 4.35338 4.35657 4.36303 4.37337 4.38313 4.38904 4.39238 4.40475 4.41602 4.43490 4.43805 4.45777 4.46582 4.46982 4.48052 4.48415 4.48739 4.50023 4.50522 4.51794 4.52569 4.53817 4.54045 4.55115 4.55877 4.56463 4.57279 4.58689 4.58886 4.59269 4.62129 4.63700 4.65083 4.65240 4.66928 4.68701 4.69419 4.70230 4.70714 4.71873 4.72328 4.73108 4.73795 4.75089 4.76690 4.77785 4.78512 4.78823 4.79884 4.81397 4.82710 4.84494 4.87330 4.88636 4.89061 4.90185 4.91067 4.91905 4.93603 4.95682 4.97644 4.98404 5.00900 5.02136 5.08426 5.10532 5.12225 5.13121 5.14975 5.18991 5.20285 5.21058 5.24787 5.26083 5.33201 5.35342 5.36440 5.39727 5.43296 5.43977 5.46032 5.50974 5.54423 5.59718 5.66710 5.70978 5.75269 5.76430 5.79642 5.82396 5.88351 5.89962 5.93770 5.94898 5.95809 5.96028 5.98489 6.01968 6.04735 6.04970 6.08803 6.16620 6.21317 6.24578 6.25839 6.37901 6.46219 6.50755 6.51583 6.52151 6.53332 6.58323 6.58607 6.59519 6.59997 6.61196 6.61888 6.62600 6.62795 6.63706 6.66991 6.69448 6.71610 6.73392 6.73982 6.77160 6.82853 6.84108 6.84336 6.84630 6.84838 6.89736 6.93096 7.04467 7.09340 7.09495 7.09596 7.14642 7.15351 7.15929 7.17027 7.17078 7.17703 7.19128 7.20553 7.22550 7.24633 7.27034 7.27487 7.29118 7.29749 7.31152 7.31412 7.32007 7.32322 7.32944 7.33653 7.35299 7.35775 7.36137 7.37293 7.38836 7.40233 7.43160 7.43570 7.44404 7.44898 7.45331 7.45949 7.46901 7.48868 7.49419 7.49985 7.51262 7.52361 7.54323 7.55189 7.57580 7.59025 7.61699 7.62521 7.62905 7.64246 7.65136 7.66870 7.68873 7.69388 7.70637 7.73887 7.75768 7.78976 7.84991 7.86886 7.88801 7.89219 7.90771 7.93042 7.93462 7.93960 7.95089 7.96023 7.97472 7.97539 7.97924 7.98800 8.01639 8.03061 8.05476 8.06027 8.09474 8.09828 8.12891 8.14760 8.23758 8.24491 8.26040 8.28879 8.30655 8.31740 8.32719 8.39935 8.40988 8.44425 8.47030 8.47966 8.50247 8.53831 8.75940 8.87744 8.97832 9.02605 9.09119 9.12908 9.38647 9.39471 10.53651 10.62057 10.84721 11.38262 11.44290 14.48594 14.52427 14.66522 14.82524 15.09699 19.28567 19.29100 19.31813 19.33932 19.35132 19.35417 19.36815 19.38065 19.40323 19.44039 19.45525 19.46612 19.61656 19.83827 19.85738 23.99944 24.05592 24.35628 24.41669 24.52128 24.73423 24.93979 24.95866 24.99508 25.01341 25.11890 25.35710 25.36364 25.40455 25.41558 25.51304 25.66042 25.78803 25.79421 36.20637 50.41737 66.96731 67.02734 67.04930 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 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.160648 -0.552034 0.267239 1.633186 -0.796877 1.112736 -0.463970 0.163940 -0.240117 -0.559511 -0.486015 -0.474401 0.157848 0.158878 0.796540 -0.242463 0.828155 -0.188353 -0.231573 -1.011866 -0.855379 0.200512 -0.181172 0.166459 0.169302 0.170194 0.196964 0.153773 -0.335364 -0.392444 0.154767 -0.346454 0.152868 -0.420874 0.156902 1.203787 -0.383774 0.157939 -0.00000 5.7198 13.5641 -2.6024 14.9491 -127.0228 -107.8668 -138.8852 1.9192 -9.2056 0.8398 -2.4312 16.7248 -14.2936 1.9192 -9.2056 0.8398 58.6192 93.9448 -20.5140 49.8051 73.0236 44.6728 -28.6654 13.0980 -32.5518 -19.6493 -9370.9160 -2481.0384 -593.2449 -78.8775 27.0062 224.2703 -34.0348 27.8034 2.7804 -1917.7539 -1747.0366 -563.8842 5.9749 -98.9773 75.3686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-07T00:00:00.000 0 Single Point CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.4244731 RMSD=8.436e-09 Dipole=1.7956454,5.4496436,-1.291526 Quadrupole=-1.3648053,12.4812163,-11.116411,-0.301604,-6.4612163,-1.4925506 PG=C01 [X(C19H14F3N1O1)] 0 -5.2376570549 0.2706207682 0.8315479022 0 -4.186969738 0.4756035482 0.6642179436 0 -3.3790878955 -0.4576915643 0.0073582606 0 -3.9999785692 -1.7455845355 -0.4437699083 0 -2.0271388676 -0.2139926412 -0.2092888604 0 -1.4518706048 0.9884002811 0.2266383801 0 -2.264017581 1.9191341278 0.8872288163 0 -1.82972732 2.8445762621 1.2476655905 0 -3.6192860515 1.6668220808 1.1002550042 0 -3.1750027017 -2.5049515576 -1.1987989904 0 -5.1255093202 -1.544661868 -1.1822071539 0 -4.3844746109 -2.5261199476 0.6066743744 0 -4.2296504425 2.3992039651 1.6150271459 0 -1.4196347638 -0.9433664334 -0.7251737642 0 -0.0196626117 1.2750519173 -0.026130647 0 1.0013190118 0.275013956 0.2513954085 0 2.3694779702 0.6884801047 -0.0258780999 0 2.6194824908 1.9506516313 -0.4968533047 0 0.3394461051 2.5112382597 -0.4972540916 0 0.722035382 -0.8556445921 0.7339207677 0 1.6328547321 2.8598924537 -0.7191511711 0 -0.3949867977 3.2720948891 -0.7251076514 0 1.9546690312 4.1667628148 -1.3179698224 0 1.9432530591 4.092693868 -2.4065812631 0 2.9425135097 4.4785910745 -0.9832865164 0 1.2180588306 4.8994824177 -0.9936167179 0 3.622488842 2.2867097088 -0.7237289303 0 6.5915472001 -0.259113853 1.685831808 0 5.7290557024 -0.6230133934 1.1385126845 0 5.7055564046 -1.9317087809 0.6572661872 0 6.5504247641 -2.5902699712 0.8247195236 0 4.5850342683 -2.3893290064 -0.0390810047 0 4.5599541851 -3.4041457042 -0.4205084774 0 3.4959936349 -1.5471195188 -0.2507509709 0 2.6339620628 -1.9083079503 -0.7973304334 0 3.5100162503 -0.2269466109 0.2254367826 0 4.6395895557 0.2211888457 0.925944703 0 4.6587634377 1.2329825471 1.3159159331