Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Flufenoxuron CONF29 water EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 123 123 800 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C21H11ClF6N2O3)] C1[X(C21H11ClF6N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 477.67971919999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6046,.623,-2.3946;-1.3057,-2.2567,-2.005;8.5571,.5012,1.3174;7.9739,2.1349,.0454;7.1836,1.9869,2.0375;-6.3637,1.6876,-1.685;-6.2884,-.3046,2.5401;3.2022,-1.8586,-.8519;-2.9129,-2.5084,.3718;-4.0699,1.4458,.0866;-2.1154,-.4329,-.0854;-4.3869,-.8019,.3006;1.911,-1.4688,-.6156;4.2238,-1.0761,-.3978;-.7701,-.8146,-.2329;6.375,.446,.4581;.9421,-2.0649,-1.4121;1.561,-.5526,.3646;-.3757,-1.7204,-1.2107;.2221,-.2428,.5488;4.5423,.1147,-1.0424;4.9826,-1.4975,.681;5.6157,.8793,-.6195;6.06,-.7417,1.1078;7.5232,1.2689,.9571;-6.2741,.6848,.4221;-3.086,-1.3162,.2045;-4.8041,.4914,.2588;-7.0005,1.3397,-.564;-6.964,.3159,1.5678;-8.3441,1.6164,-.4379;-8.3051,.5826,1.7466;-8.9869,1.2362,.7314;1.2121,-2.7686,-2.1893;2.3058,-.0867,.9957;-.0565,.4659,1.3174;4.731,-2.4242,1.1795;5.8481,1.798,-1.1403;6.6423,-1.0896,1.9503;-2.3468,.5529,-.1204;-5.0884,-1.5179,.4448;-8.8743,2.1187,-1.2352;-8.8025,.2889,2.6608;-10.0389,1.4534,.853; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470785/Gau-11952.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470785/" chk=opt-b3lyp-pople.chk #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 Flufenoxuron CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 23 24 26 26 26 29 30 31 31 32 32 33 21 19 25 25 25 29 30 13 14 27 28 15 27 40 27 28 41 17 18 21 22 19 20 23 24 25 19 34 20 35 36 23 24 37 38 39 28 29 30 31 32 33 42 33 43 44 1.7222 1.3354 1.3372 1.3357 1.3409 1.3354 1.3368 1.3693 1.3646 1.2163 1.2165 1.4062 1.344 1.0132 1.4021 1.3596 1.0127 1.3887 1.3867 1.391 1.3846 1.39 1.3865 1.3877 1.3899 1.4981 1.3769 1.0827 1.3865 1.0818 1.082 1.3841 1.3835 1.0819 1.0813 1.0816 1.4917 1.3889 1.3873 1.3775 1.379 1.3875 1.0814 1.3866 1.0814 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 13 15 15 27 27 27 28 8 8 17 8 8 21 11 11 19 23 23 24 13 13 19 13 13 20 2 2 15 15 15 18 1 1 14 14 14 24 16 16 21 16 16 22 3 3 3 4 4 5 28 28 29 9 9 11 10 10 12 6 6 26 7 7 26 29 29 33 30 30 33 31 31 32 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 14 27 40 40 28 41 41 17 18 18 21 22 22 19 20 20 24 25 25 19 34 34 20 35 35 15 17 17 18 36 36 14 23 23 24 37 37 21 38 38 22 39 39 4 5 16 5 16 16 29 30 30 11 12 12 12 26 26 26 31 31 26 32 32 33 42 42 33 43 43 32 44 44 119.0319 122.3546 118.617 118.815 129.1637 113.1484 117.6665 115.8976 123.2385 120.8573 120.5331 119.6722 119.7452 121.4748 120.899 117.5369 120.3819 120.4312 119.1697 118.4553 121.1146 120.4168 119.0331 121.5423 119.4187 118.8511 118.6209 122.5124 121.5977 119.0996 119.302 119.4647 119.9387 120.5887 120.0559 119.4872 120.4547 119.2838 121.4492 119.2656 119.9424 121.1245 118.9327 107.1703 106.6232 111.531 106.7527 112.7928 111.6126 119.9226 123.0915 116.8516 124.823 118.8309 116.3418 124.4363 120.5702 114.9874 118.0011 119.3181 122.669 118.2164 119.1429 122.6329 118.2966 120.2705 121.4329 118.3238 120.2887 121.387 121.2206 119.3819 119.3975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 13 13 27 27 40 40 15 15 40 40 28 28 41 41 27 27 41 41 8 8 18 18 8 8 17 17 8 8 22 22 8 8 21 21 11 11 20 20 11 11 19 19 24 24 25 25 23 23 25 25 23 23 23 24 24 24 13 13 34 34 13 13 35 35 1 1 14 14 14 14 37 37 29 29 30 30 28 28 30 30 28 28 29 29 6 6 26 26 7 7 26 26 29 29 42 42 30 30 43 43 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 13 13 14 14 15 15 15 15 27 27 27 27 27 27 27 27 28 28 28 28 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 17 18 21 22 19 20 19 20 9 12 9 12 9 11 9 11 10 26 10 26 19 34 19 34 20 35 20 35 1 23 1 23 24 37 24 37 2 17 2 17 18 36 18 36 21 38 21 38 22 39 22 39 3 4 5 3 4 5 2 15 2 15 15 36 15 36 16 38 16 38 16 39 16 39 10 12 10 12 6 31 6 31 7 32 7 32 33 42 33 42 33 43 33 43 32 44 32 44 31 44 31 44 161.8414 -19.0825 -75.0447 107.5225 60.8409 -122.6787 -124.5342 51.9462 0.2924 -178.9486 -174.3223 6.4366 174.2361 -6.4751 -4.0156 175.2732 2.1516 -178.745 -179.6635 -0.5602 179.4098 -1.9081 0.31 178.9921 -178.568 0.5416 0.4638 179.5734 1.8807 -177.0981 179.3115 0.3328 176.9107 -2.5621 -0.5425 179.9847 -1.4349 177.1083 -178.0291 0.5141 -176.3144 3.3629 0.3005 179.9778 -0.1226 -179.7109 -178.6012 1.8106 -0.087 -179.8635 178.4107 -1.3659 -141.2745 -20.6089 99.5752 40.2286 160.8943 -78.9216 177.7311 -0.8153 -0.9606 -179.5069 -0.7783 179.545 -179.9071 0.4162 -178.9745 0.6229 -0.0006 179.5968 0.4212 -179.7974 179.8889 -0.3297 56.8098 -122.3313 -118.8419 62.0171 5.0535 -176.2085 -179.0293 -0.2913 -3.5905 175.3874 -179.3666 -0.3887 179.5042 -0.5849 0.7822 -179.307 179.5081 -0.2451 0.5392 -179.214 -0.6175 179.4013 179.4727 -0.5085 -0.0187 179.9624 179.7316 -0.2872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 833 A 800 A 1293 833 3309.0847344393 44 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= 800 RedAO= T EigKep= 1.49D-06 NBF= 800 NBsUse= 797 1.00D-06 EigRej= 7.97D-07 NBFU= 797 Berny optimization. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00402 0.00742 0.01256 0.01668 0.01715 0.01823 0.01858 0.01994 0.02099 0.02168 0.02228 0.02238 0.02243 0.02257 0.02262 0.02265 0.02266 0.02272 0.02274 0.02275 0.02279 0.02286 0.02292 0.02299 0.02304 0.02311 0.02323 0.02327 0.02339 0.02353 0.02440 0.02504 0.02699 0.03077 0.03367 0.04286 0.05298 0.06125 0.10665 0.11255 0.15574 0.15865 0.15981 0.15996 0.16000 0.16003 0.16005 0.16027 0.16035 0.16152 0.16267 0.21257 0.22133 0.22152 0.22461 0.22724 0.23141 0.23481 0.23555 0.24118 0.24230 0.24486 0.24623 0.24779 0.24795 0.24968 0.24998 0.25011 0.25041 0.25111 0.25241 0.25441 0.25596 0.25712 0.27385 0.27689 0.29616 0.31894 0.33086 0.34445 0.34873 0.35688 0.35761 0.35775 0.35809 0.35831 0.35840 0.35869 0.35905 0.36117 0.40992 0.43278 0.43744 0.43832 0.44092 0.44446 0.44483 0.45245 0.45412 0.45848 0.46553 0.47549 0.47721 0.47819 0.47904 0.47977 0.48302 0.48408 0.48558 0.49089 0.49381 0.50215 0.51382 0.53019 0.55203 0.55658 0.56804 0.57201 0.57404 0.58037 0.58258 0.59046 0.62326 0.96573 0.97404 -3.95366966e-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 R41 R42 R43 R44 R45 R46 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 A67 A68 A69 A70 A71 A72 A73 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.30978 2.56100 2.56008 2.55619 2.57517 2.55714 2.56495 2.62288 2.61395 2.32234 2.32022 2.67922 2.55221 1.92234 2.66835 2.59141 1.91488 2.63155 2.63132 2.64200 2.62734 2.63660 2.63363 2.63253 2.63573 2.83646 2.60855 2.04482 2.63108 2.04418 2.04710 2.62471 2.62470 2.04568 2.04393 2.04526 2.82673 2.64271 2.64023 2.61163 2.61176 2.63359 2.04495 2.63238 2.04498 2.04604 2.07584 2.14230 2.08243 2.05175 2.25665 1.96247 2.06284 2.01273 2.15457 2.11582 2.11251 2.07418 2.09489 2.11957 2.11029 2.05249 2.11297 2.08604 2.08356 2.06116 2.11603 2.10581 2.07636 2.11119 2.09557 2.07718 2.06333 2.14250 2.11783 2.07323 2.09212 2.09449 2.08776 2.10092 2.09601 2.07058 2.11660 2.07707 2.11243 2.09365 2.08449 2.10328 2.09542 1.86574 1.85114 1.95995 1.85413 1.96927 1.95553 2.10395 2.15887 2.01949 2.18373 2.06773 2.03169 2.15410 2.11582 2.01319 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00016 -0.00015 -0.00004 -0.00010 0.00008 0.00004 -0.00021 -0.00025 -0.00016 -0.00016 0.00013 0.00013 -0.00004 -0.00004 -0.00024 -0.00024 -0.00009 -0.00011 0.00012 0.00010 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00006 -0.00000 0.00007 0.00006 0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00004 0.00000 0.00007 0.00003 -0.00003 -0.00002 -0.00006 -0.00004 0.00067 0.00066 0.00069 0.00070 0.00069 0.00072 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00012 0.00014 0.00005 0.00007 -0.00006 -0.00006 0.00000 0.00000 0.00006 0.00005 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 3.30977 2.56099 2.56010 2.55618 2.57515 2.55713 2.56495 2.62289 2.61396 2.32234 2.32020 2.67922 2.55221 1.92234 2.66833 2.59141 1.91488 2.63156 2.63131 2.64198 2.62734 2.63661 2.63363 2.63252 2.63574 2.83644 2.60854 2.04482 2.63109 2.04418 2.04710 2.62472 2.62470 2.04568 2.04393 2.04527 2.82675 2.64271 2.64023 2.61164 2.61176 2.63359 2.04495 2.63238 2.04498 2.04604 2.07579 2.14229 2.08240 2.05176 2.25665 1.96248 2.06283 2.01273 2.15457 2.11582 2.11248 2.07421 2.09489 2.11955 2.11030 2.05249 2.11296 2.08610 2.08351 2.06116 2.11602 2.10583 2.07636 2.11119 2.09558 2.07716 2.06334 2.14250 2.11783 2.07324 2.09212 2.09449 2.08775 2.10093 2.09599 2.07059 2.11660 2.07707 2.11243 2.09365 2.08450 2.10327 2.09541 1.86574 1.85114 1.95994 1.85415 1.96928 1.95551 2.10394 2.15888 2.01949 2.18372 2.06774 2.03169 2.15411 2.11582 2.01318 2.06783 2.06488 2.15014 2.06379 2.06518 2.15401 2.06856 2.08593 2.12869 2.06556 2.08707 2.13055 2.10847 2.08735 2.08737 2.98781 -0.16544 -1.38299 1.81950 1.05574 -2.13091 -2.21343 0.88310 -0.01743 3.13345 -3.03355 0.11733 3.06111 -0.08913 -0.02560 3.10735 0.05179 -3.10238 3.13582 -0.01835 3.13266 -0.02923 0.00244 3.12374 -3.11837 0.01135 0.01090 3.14062 0.05170 -3.08452 3.13168 -0.00454 3.08131 -0.05967 -0.00002 -3.14100 -0.00254 3.11826 -3.10051 0.02028 -3.10427 0.03964 -0.00605 3.13786 -0.00609 -3.13876 -3.10988 0.04065 0.00163 3.14133 3.10547 -0.03802 -2.54922 -0.43914 1.65263 0.62954 2.73961 -1.45180 3.10242 -0.01853 -0.01900 -3.13995 -0.00898 3.13027 -3.13881 0.00045 -3.12873 0.00403 0.00751 3.14027 0.00146 -3.13825 -3.14076 0.00271 0.80737 -2.32195 -2.28727 0.86661 0.06556 -3.10411 -3.11939 -0.00588 -0.03169 3.08831 -3.12839 -0.00840 3.12747 -0.01130 0.01391 -3.12485 3.13382 -0.00567 0.01384 -3.12566 -0.00806 3.13454 3.13063 -0.00995 -0.00519 3.13539 3.13425 -0.00835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001687 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.701759e-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 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 23 24 26 26 26 29 30 31 31 32 32 33 21 19 25 25 25 29 30 13 14 27 28 15 27 40 27 28 41 17 18 21 22 19 20 23 24 25 19 34 20 35 36 23 24 37 38 39 28 29 30 31 32 33 42 33 43 44 1.7515 1.3552 1.3547 1.3527 1.3627 1.3532 1.3573 1.388 1.3832 1.2289 1.2278 1.4178 1.3506 1.0173 1.412 1.3713 1.0133 1.3926 1.3924 1.3981 1.3903 1.3952 1.3937 1.3931 1.3948 1.501 1.3804 1.0821 1.3923 1.0817 1.0833 1.3889 1.3889 1.0825 1.0816 1.0823 1.4958 1.3985 1.3971 1.382 1.3821 1.3936 1.0821 1.393 1.0822 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 13 15 15 27 27 27 28 8 8 17 8 8 21 11 11 19 23 23 24 13 13 19 13 13 20 2 2 15 15 15 18 1 1 14 14 14 24 16 16 21 16 16 22 3 3 3 4 4 5 28 28 29 9 9 11 10 10 12 6 6 26 7 7 26 29 29 33 30 30 33 31 31 32 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 14 27 40 40 28 41 41 17 18 18 21 22 22 19 20 20 24 25 25 19 34 34 20 35 35 15 17 17 18 36 36 14 23 23 24 37 37 21 38 38 22 39 39 4 5 16 5 16 16 29 30 30 11 12 12 12 26 26 26 31 31 26 32 32 33 42 42 33 43 43 32 44 44 118.9368 122.7446 119.3146 117.5567 129.2962 112.4413 118.192 115.3208 123.4479 121.2278 121.0379 118.8415 120.0283 121.4422 120.9109 117.599 121.0644 119.5214 119.3792 118.096 121.2394 120.6542 118.9665 120.9624 120.0676 119.0134 118.2202 122.756 121.343 118.7872 119.8697 120.0052 119.6201 120.374 120.0923 118.6355 121.2722 119.0075 121.0333 119.9573 119.4324 120.5089 120.0586 106.8993 106.0623 112.2969 106.2339 112.8306 112.0434 120.5473 123.6943 115.7081 125.1184 118.4725 116.407 123.4211 121.2274 115.3476 118.4781 118.3087 123.1943 118.2465 118.3266 123.4158 118.5199 119.5145 121.9653 118.3485 119.5795 122.0719 120.8063 119.5964 119.5973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 13 13 27 27 40 40 15 15 40 40 28 28 41 41 27 27 41 41 8 8 18 18 8 8 17 17 8 8 22 22 8 8 21 21 11 11 20 20 11 11 19 19 24 24 25 25 23 23 25 25 23 23 23 24 24 24 13 13 34 34 13 13 35 35 1 1 14 14 14 14 37 37 29 29 30 30 28 28 30 30 28 28 29 29 6 6 26 26 7 7 26 26 29 29 42 42 30 30 43 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 13 13 14 14 15 15 15 15 27 27 27 27 27 27 27 27 28 28 28 28 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 17 18 21 22 19 20 19 20 9 12 9 12 9 11 9 11 10 26 10 26 19 34 19 34 20 35 20 35 1 23 1 23 24 37 24 37 2 17 2 17 18 36 18 36 21 38 21 38 22 39 22 39 3 4 5 3 4 5 2 15 2 15 15 36 15 36 16 38 16 38 16 39 16 39 10 12 10 12 6 31 6 31 7 32 7 32 33 42 33 42 33 43 33 43 32 44 32 44 31 44 31 171.1979 -9.4705 -79.2371 104.2557 60.4851 -122.0946 -126.8081 50.6122 -0.9896 179.5426 -173.8172 6.7149 175.3908 -5.1043 -1.4531 178.0517 2.9723 -177.7473 179.6625 -1.0572 179.4883 -1.6752 0.1405 178.977 -178.669 0.6498 0.6243 179.9432 2.9626 -176.7261 179.4287 -0.26 176.5419 -3.4227 -0.0015 -179.9661 -0.1425 178.6649 -177.6452 1.1622 -177.8631 2.2697 -0.3464 179.7864 -0.3516 -179.8376 -178.187 2.327 0.0953 179.9859 177.9337 -2.1757 -146.0979 -25.1992 94.6492 36.0299 156.9286 -83.223 177.7542 -1.0622 -1.0894 -179.9058 -0.5145 179.3512 -179.8396 0.0262 -179.2582 0.2335 0.4317 179.9234 0.083 -179.8081 -179.9533 0.1556 46.2518 -133.0458 -131.0538 49.6486 3.7598 -177.8491 -178.7281 -0.337 -1.8188 176.9443 -179.2436 -0.4804 179.1903 -0.647 0.7967 -179.0406 179.5547 -0.3257 0.7925 -179.0879 -0.4613 179.5955 179.3718 -0.5714 -0.2976 179.6456 179.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473714702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 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8.028702 8.787267 6.748372 9.076031 3.100518 1.391010 5.453449 2.391721 4.224781 3.363533 5.251902 4.617780 0.000000 3.981812 6.879929 4.144486 4.748225 4.338772 12.020037 11.485438 2.376980 7.965939 9.537488 7.218186 9.402995 3.334172 1.384583 5.864707 2.401156 4.585717 3.563812 5.686810 4.924828 2.400644 0.000000 2.694638 7.723924 3.542134 2.753163 3.277903 12.053776 12.373048 3.657180 9.230138 9.727757 7.859806 10.184528 4.386135 2.410397 6.617898 1.387697 5.580242 4.411303 6.557785 5.631589 1.384078 2.782311 0.000000 4.489770 8.138624 2.797213 3.614720 3.093836 12.963348 12.438858 3.640693 9.174684 10.413528 8.267734 10.478184 4.551106 2.397901 6.960756 1.389922 5.856053 4.563914 6.910220 5.885733 2.767683 1.383496 2.410104 0.000000 5.196786 9.957542 1.337175 1.335718 1.340924 14.142205 13.990815 5.632459 11.114062 11.627062 9.843042 12.106612 6.439334 4.268541 8.633397 1.498144 7.748443 6.262378 8.719399 7.467134 3.770426 3.766109 2.505225 2.491213 0.000000 10.272642 6.263288 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1.081972 5.180864 5.445452 6.008036 6.238103 7.630679 6.285550 3.686769 4.864230 7.247202 6.913644 8.549141 8.260569 8.982692 4.936442 2.447387 0.000000 4.829976 6.827211 4.818282 5.708527 5.119433 12.173957 11.303633 2.604573 7.686913 9.676118 7.241446 9.302743 3.476729 2.135985 5.903190 3.385419 4.604503 3.770477 5.682183 5.048404 3.379115 1.081945 3.864226 2.145241 4.635139 11.460958 7.955161 10.013355 12.443305 12.018046 13.780445 13.390443 14.205008 4.883723 3.373297 5.593978 0.000000 2.826095 8.268228 3.880863 2.457422 3.452224 12.224373 12.855372 4.522627 9.878528 9.999732 8.337039 10.657860 5.142709 3.383744 7.172771 2.158849 6.250144 5.115581 7.149752 6.218478 2.132624 3.863446 1.081285 3.398350 2.735926 12.273070 9.556404 10.822832 12.869645 13.178762 14.210662 14.495653 14.963161 6.591395 4.545563 6.532919 4.945306 0.000000 5.571225 8.954100 2.568608 3.974764 3.124955 13.787073 12.967920 4.503056 9.788021 11.164752 9.015086 11.155584 5.395578 3.370806 7.732053 2.157772 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14.907169 14.549916 13.665660 2.364623 2.364170 9.958751 4.669272 2.376841 4.364236 2.423711 8.572824 10.752480 5.781396 12.750418 7.999536 7.965137 6.636420 6.587418 11.106235 11.468343 12.117403 12.454172 13.917573 0.000000 7.680819 3.020125 11.812045 11.704188 10.928435 5.019410 3.985261 6.430826 1.228930 2.943154 1.350574 1.412029 5.082647 7.367928 2.430140 9.651343 4.425236 4.733069 3.105964 3.516715 7.981367 8.027735 9.120079 9.162272 10.961737 3.797153 0.000000 9.087969 5.049591 13.472230 13.111311 12.282257 2.806864 2.870030 8.477482 3.577003 1.227807 2.886770 1.371315 7.090726 9.264409 4.302229 11.290431 6.557319 6.486037 5.209903 5.114897 9.616545 10.007374 10.644726 11.002964 12.483091 1.495841 2.515355 0.000000 11.143166 7.087716 15.820106 15.306594 14.532675 1.353179 3.610047 10.830131 5.819267 2.981201 5.295111 3.581705 9.453887 11.627538 6.693004 13.613090 8.836166 8.882352 7.475900 7.523386 11.863903 12.444584 12.876350 13.418257 14.769542 1.398463 4.894427 2.513887 0.000000 11.552180 7.164988 15.511392 15.309403 14.273937 3.607577 1.357314 10.700291 5.020020 3.536958 5.186900 3.031460 9.324503 11.481184 6.565179 13.441914 8.782639 8.682129 7.438411 7.310328 11.942685 12.067158 12.925688 13.043996 14.586033 1.397149 4.389521 2.551151 2.367033 0.000000 12.516307 8.376862 17.145063 16.637233 15.818889 2.348354 4.120312 12.197003 6.977481 4.317329 6.640327 4.773918 10.818593 12.995389 8.047252 14.958211 10.185990 10.236265 8.818229 8.868052 13.237191 13.789399 14.235192 14.755154 16.094935 2.445792 6.144089 3.804455 1.382017 2.763060 0.000000 12.889468 8.449600 16.850499 16.635921 15.570880 4.119995 2.352167 12.080329 6.315727 4.725465 6.553774 4.370807 10.704164 12.861179 7.940051 14.796202 10.141569 10.058114 8.789120 8.682773 13.308219 13.440960 14.278423 14.405650 15.918953 2.447243 5.744185 3.830922 2.766978 1.382082 2.423036 0.000000 13.324635 8.981672 17.621972 17.257705 16.297904 3.614908 3.617019 12.764877 7.180822 5.027815 7.172259 5.081570 11.380048 13.558036 8.588513 15.503257 10.771575 10.759337 9.398693 9.375160 13.901668 14.242180 14.883320 15.206193 16.627085 2.813631 6.492507 4.308406 2.385667 2.383048 1.393634 1.392995 0.000000 4.460721 2.586430 8.851286 8.787510 8.797844 9.102043 9.105841 2.568759 4.872640 7.157780 4.597532 6.477180 2.161722 3.940934 3.412873 6.706334 1.082072 3.411096 2.144635 3.870843 4.713228 4.865825 6.083674 6.200978 8.206036 8.719931 5.149524 7.321810 9.508923 9.507765 10.838897 10.842153 11.443134 0.000000 3.571408 5.201047 6.280009 6.133427 5.372019 9.317577 8.788744 2.723778 5.824143 6.652562 4.593060 6.797503 2.158445 2.546286 3.404875 4.107020 3.409016 1.081735 3.846405 2.148920 2.938266 3.095730 3.722323 3.848458 5.354667 8.667483 5.614485 7.212015 9.590725 9.343851 10.928130 10.704858 11.426245 4.309657 0.000000 5.243557 4.501288 8.626366 8.369226 7.432758 7.083777 6.472313 4.588335 4.268836 4.312206 2.657431 4.633801 3.383386 4.887876 2.137713 6.515319 3.872108 2.148099 3.367543 1.083279 5.208344 5.478731 6.035128 6.272820 7.648887 6.285628 3.702066 4.874138 7.237195 6.952282 8.543393 8.294818 9.002691 4.954088 2.473787 0.000000 4.865817 6.688881 4.847353 5.728722 5.198191 12.243044 11.103445 2.590405 7.492475 9.642855 7.159944 9.172843 3.428725 2.132472 5.822063 3.395508 4.486724 3.784326 5.560076 5.030376 3.387265 1.082528 3.878416 2.159170 4.657068 11.371250 7.812034 9.940537 12.420930 11.875610 13.744275 13.241797 14.114515 4.737386 3.467283 5.615947 0.000000 2.855367 8.534557 3.917933 2.460279 3.386822 12.618748 13.020641 4.561927 10.007821 10.259177 8.534829 10.860386 5.231927 3.397353 7.327816 2.159647 6.429921 5.131689 7.348094 6.285371 2.144609 3.877743 1.081601 3.410540 2.717265 12.526218 9.725052 11.070559 13.197422 13.399058 14.546943 14.731348 15.260585 6.804974 4.438390 6.564146 4.959946 0.000000 5.620085 8.926682 2.537482 3.972780 3.211423 13.923678 12.831248 4.531313 9.634613 11.227850 9.010465 11.084547 5.410484 3.389013 7.723171 2.156268 6.670075 5.388653 7.696045 6.647239 3.868684 2.146262 3.407441 1.082307 2.707085 13.103976 9.801054 11.680326 14.127540 13.605753 15.443551 14.954223 15.819955 6.997866 4.628292 6.951584 2.493019 4.305661 0.000000 6.620231 3.581249 11.125493 10.692622 9.998780 4.509943 4.856742 6.155494 3.165112 1.935268 1.017260 2.479067 4.779458 6.869553 2.111205 8.887704 4.441791 4.124648 3.233847 2.792248 7.144556 7.703888 8.182786 8.679436 10.108334 3.970613 2.032254 2.486369 4.767558 4.939396 6.132053 6.269385 6.766921 5.336121 4.868555 2.707666 7.762448 8.605913 9.434393 0.000000 9.667189 4.630808 13.750135 13.673615 12.803307 4.301783 2.440012 8.431064 2.389185 3.171815 3.219102 1.013312 7.097996 9.381296 4.450530 11.629824 6.368832 6.731511 5.039586 5.472831 10.004277 9.986218 11.124313 11.109799 12.910266 2.532390 2.028059 2.054324 3.725622 2.745767 4.722736 3.984006 4.815474 6.984742 7.564368 5.471856 9.704979 11.712998 11.694452 3.475205 0.000000 13.010356 9.014687 17.842399 17.230511 16.494096 2.569022 5.202158 12.875046 7.859712 5.001893 7.395209 5.665136 11.509962 13.673516 8.776791 15.625556 10.854879 10.955252 9.500806 9.607500 13.839490 14.531756 14.835783 15.489226 16.754458 3.412711 6.992552 4.647938 2.134137 3.844862 1.082142 3.413653 2.170266 11.475282 11.650100 9.300178 14.534787 15.089267 16.217104 6.830750 5.665100 0.000000 13.642557 9.138320 17.328597 17.222263 16.060133 5.201868 2.572850 12.676037 6.790158 5.618429 7.255009 5.052201 11.316143 13.442482 8.599600 15.342824 10.781073 10.653507 9.453494 9.297176 13.957181 13.933714 14.905236 14.886102 16.445660 3.413714 6.357680 4.685131 3.848780 2.134898 3.414451 1.082156 2.170794 11.482732 11.269571 8.884267 13.674333 15.400339 15.372143 7.047245 4.543610 4.327128 0.000000 14.393717 10.022346 18.674442 18.308109 17.325959 4.490032 4.493079 13.845556 8.199946 6.086846 8.253863 6.141556 12.461105 14.638484 9.669764 16.567993 11.843573 11.837039 10.468996 10.451618 14.979146 15.313504 15.952054 16.270845 17.678356 3.896347 7.552856 5.391000 3.368415 3.366461 2.145915 2.145350 1.082715 12.501803 12.494362 10.062380 15.177119 16.319869 16.873677 7.846223 5.819414 2.501392 2.502488 0.000000 C21H11ClF6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.873,.9736,2.3571;-1.2687,3.1043,-.0006;8.5252,-1.4481,-1.0785;8.1751,-1.7467,1.0472;7.1533,-2.9922,-.4096;-6.5082,-.3413,2.4878;-6.2698,-1.1609,-2.1607;3.261,1.9381,-.4237;-2.8468,1.5959,-1.9171;-4.1334,-.9668,1.0852;-2.1196,.4459,-.0751;-4.3784,.4245,-.7168;1.9475,1.4987,-.3345;4.2839,1.0103,-.345;-.7513,.799,-.1889;6.4316,-.7367,-.2171;.9891,2.5037,-.2302;1.5844,.1547,-.3598;-.3375,2.1309,-.1489;.2347,-.1805,-.2918;4.7002,.4992,.888;4.9477,.6433,-1.5102;5.7731,-.3801,.9576;6.0253,-.2311,-1.4519;7.5663,-1.7177,-.1604;-6.3131,-.739,.1651;-3.0575,.8646,-.9521;-4.8464,-.4519,.2285;-7.0938,-.7098,1.325;-6.9821,-1.1007,-1.0069;-8.4432,-1.008,1.3364;-8.3252,-1.424,-1.0477;-9.0545,-1.3715,.1379;1.2721,3.5474,-.1941;2.3324,-.6224,-.4419;-.0648,-1.2212,-.3209;4.6068,1.0529,-2.4524;6.0903,-.7704,1.9151;6.5436,-.514,-2.3589;-2.4017,-.2347,.6263;-5.0366,.7985,-1.3904;-8.9938,-.9514,2.2663;-8.7775,-1.7099,-1.9884;-10.1095,-1.6151,.1281; 0.2962966 0.0328523 0.0323025 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= 776 776 776 776 776 MxSgAt= 44 MxSgA2= 44. 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= 800 RedAO= T EigKep= 1.52D-06 NBF= 800 NBsUse= 797 1.00D-06 EigRej= 8.93D-07 NBFU= 797 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= 776 776 776 776 776 MxSgAt= 44 MxSgA2= 44. 1 -2.05717616e+00 -1.07904447e+00 -4.63552765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006850952 0.005710200 -0.011806534 -0.009708334 -0.006120166 -0.009504771 0.013545518 -0.008450245 0.005094372 0.005170031 0.010014112 -0.010345053 -0.003613686 0.009758959 0.014189886 0.006168778 0.004516173 -0.012642731 0.007503456 -0.006965753 0.011063432 0.002698919 -0.012518565 -0.005383866 0.002147163 -0.019349201 0.002701851 0.011389462 0.012542387 -0.002682348 -0.000146592 0.003999541 -0.000980014 -0.003705992 -0.003858550 0.000936060 -0.008459761 0.001192110 0.000520024 0.004956041 0.003331016 0.004407615 0.003580979 0.000136565 -0.000054738 -0.000844556 -0.001050399 -0.001197641 0.001206558 -0.004011159 -0.003200378 0.002478262 0.002635629 0.004472132 0.006908066 0.002917559 0.005056559 0.000427026 0.004343575 0.003678659 0.004406072 -0.000840595 0.003854197 0.000554021 -0.004413928 0.002230441 0.001583956 0.005142548 -0.001688453 0.002180087 -0.002483143 0.004828786 -0.011083603 -0.008371363 -0.006865723 0.002669792 -0.000069204 0.000010112 -0.001152534 0.010248083 -0.001573657 -0.010034820 -0.004224213 0.001294973 -0.005380687 -0.001862130 0.006781181 -0.006193050 0.003305834 -0.005993204 -0.002792300 0.002535132 -0.003641871 -0.002661438 -0.001237186 0.004152945 -0.005167583 0.000918842 0.000627133 0.000088487 0.000224928 0.000177901 0.001054647 -0.000400272 -0.000787718 -0.001070460 0.000630887 0.000543086 -0.001375772 -0.000519221 -0.000564676 0.000946002 0.000573563 0.000422730 0.001449429 0.000980204 0.000397923 -0.002321203 0.002163451 0.000704374 -0.000498264 -0.000848945 0.000761913 0.000593232 0.000259763 -0.001085743 0.000726559 -0.000644674 0.000974945 -0.001370954 0.000157851 0.000115890 0.019349201 0.005383811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2201.90191406857 -2201.90192341228 -0.000009343714 -2201.90192342257 -0.000000010286 -2201.90192350927 -0.000000086695 -2201.90192351233 -0.000000003060 -2201.90192351337 -0.000000001046 -2201.90192351348 -0.000000000108 -2201.90192351333 0.000000000152 -2201.90192351 8 2.194643497014e+03 -1.174723211643e+04 4.069628869455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414174569 LenY= 1413479847 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) PT214093.800S Tue Sep 3 02:21:11 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.274353 -0.188330 -0.112784 -0.144442 -0.081081 -0.170734 -0.166555 -0.029263 -0.496733 -0.382292 -0.201355 -0.187712 -0.080118 -1.062623 0.144508 -0.904121 -0.191474 -0.222125 -0.064246 -0.069193 0.977726 -0.194632 0.008208 0.004993 0.799679 1.873003 0.386876 -0.192828 -0.787345 -1.150001 0.267746 0.281660 -0.372216 0.176290 0.200971 0.176571 0.179755 0.188997 0.184696 0.384319 0.392717 0.180057 0.180159 0.188922 -0.00000 -101.57068 -24.72566 -24.72434 -24.72078 -24.71307 -24.71016 -24.70529 -19.18684 -19.13678 -19.11729 -14.37950 -14.36259 -10.44220 -10.33382 -10.32670 -10.28940 -10.28849 -10.27722 -10.26684 -10.26088 -10.25864 -10.23323 -10.22129 -10.21955 -10.21059 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2.99959 3.00393 3.03366 3.06812 3.07327 3.08472 3.09051 3.09666 3.10636 3.11185 3.13068 3.15048 3.15549 3.15899 3.17843 3.18609 3.19893 3.20916 3.26229 3.31366 3.31571 3.32494 3.33694 3.33783 3.34090 3.35119 3.37153 3.38089 3.39472 3.42482 3.43708 3.48864 3.51691 3.52665 3.53507 3.55180 3.56695 3.60261 3.61757 3.62602 3.63916 3.65232 3.67993 3.70749 3.73529 3.73997 3.74657 3.75675 3.76426 3.77147 3.77623 3.77843 3.78342 3.78542 3.79028 3.83735 3.85201 3.85840 3.87563 3.90634 3.91779 3.91977 3.94761 3.95445 3.95705 3.96183 3.96443 3.98000 3.98113 3.99954 4.02780 4.07633 4.09666 4.10020 4.10380 4.10569 4.11504 4.12231 4.13358 4.15789 4.16748 4.18300 4.18557 4.23763 4.28118 4.67939 4.68722 4.81163 4.82542 4.83415 4.84994 4.85579 4.86484 4.88444 4.89870 4.92063 4.94438 5.06170 5.07795 5.14042 5.15785 5.23808 5.32457 5.42994 5.74019 5.81894 5.86896 6.31033 6.31493 6.33286 6.33695 6.34514 6.36217 6.37527 6.37893 6.40358 6.46089 6.46540 6.47628 6.48260 6.70779 6.71545 6.73252 6.75697 6.77519 9.80773 23.46216 23.50488 23.58519 23.59146 23.83180 23.84527 23.84829 23.89952 23.90590 23.91644 23.94084 23.95195 24.02009 24.03248 24.03845 24.06893 24.07188 24.09301 24.15822 24.16989 24.17520 25.91717 26.27693 26.73844 35.58809 35.65481 49.97088 50.00027 50.02536 66.74589 66.75882 66.78708 66.79480 66.80165 66.80893 215.80685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.303576 -0.197504 -0.125212 -0.138699 -0.093169 -0.179665 -0.173249 -0.037388 -0.501659 -0.393684 -0.203025 -0.214116 -0.234032 -1.114799 0.211668 -0.792341 -0.104173 -0.290043 -0.000831 -0.081089 0.852658 -0.061445 0.014559 -0.052514 0.798451 2.137786 0.359601 -0.086352 -1.006069 -1.282219 0.301644 0.320057 -0.401338 0.178659 0.206814 0.180534 0.183317 0.194285 0.188242 0.387090 0.385362 0.183550 0.183549 0.193212 -0.00000 -2.25729610e+00 -1.27146307e+00 -4.61200959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7375 -3.2317 -1.1723 6.6886 -122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197 53.2855 -29.6424 -23.6431 23.7619 -5.1653 5.6197 -1104.2380 -16.9178 3.3123 -8.6559 -52.2672 -66.6435 73.0345 -19.4600 9.6664 -35.6267 -26894.5623 -2346.6533 -1757.3818 1803.8557 -30.6238 -113.4137 37.8292 -97.7641 42.2329 -6280.7030 -5698.1238 -699.1488 24.9187 8.2707 -44.7230 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Flufenoxuron CONF29 water EM64L-G16RevC.01 126 C1[X(C21H11ClF6N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 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Optimization Flufenoxuron CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 23 24 26 26 26 29 30 31 31 32 32 33 21 19 25 25 25 29 30 13 14 27 28 15 27 40 27 28 41 17 18 21 22 19 20 23 24 25 19 34 20 35 36 23 24 37 38 39 28 29 30 31 32 33 42 33 43 44 1.7515 1.3552 1.3547 1.3527 1.3627 1.3532 1.3573 1.388 1.3832 1.2289 1.2278 1.4178 1.3506 1.0173 1.412 1.3713 1.0133 1.3926 1.3924 1.3981 1.3903 1.3952 1.3937 1.3931 1.3948 1.501 1.3804 1.0821 1.3923 1.0817 1.0833 1.3889 1.3889 1.0825 1.0816 1.0823 1.4958 1.3985 1.3971 1.382 1.3821 1.3936 1.0821 1.393 1.0822 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 13 15 15 27 27 27 28 8 8 17 8 8 21 11 11 19 23 23 24 13 13 19 13 13 20 2 2 15 15 15 18 1 1 14 14 14 24 16 16 21 16 16 22 3 3 3 4 4 5 28 28 29 9 9 11 10 10 12 6 6 26 7 7 26 29 29 33 30 30 33 31 31 32 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 14 27 40 40 28 41 41 17 18 18 21 22 22 19 20 20 24 25 25 19 34 34 20 35 35 15 17 17 18 36 36 14 23 23 24 37 37 21 38 38 22 39 39 4 5 16 5 16 16 29 30 30 11 12 12 12 26 26 26 31 31 26 32 32 33 42 42 33 43 43 32 44 44 118.9368 122.7446 119.3146 117.5567 129.2962 112.4413 118.192 115.3208 123.4479 121.2278 121.0379 118.8415 120.0283 121.4422 120.9109 117.599 121.0644 119.5214 119.3792 118.096 121.2394 120.6542 118.9665 120.9624 120.0676 119.0134 118.2202 122.756 121.343 118.7872 119.8697 120.0052 119.6201 120.374 120.0923 118.6355 121.2722 119.0075 121.0333 119.9573 119.4324 120.5089 120.0586 106.8993 106.0623 112.2969 106.2339 112.8306 112.0434 120.5473 123.6943 115.7081 125.1184 118.4725 116.407 123.4211 121.2274 115.3476 118.4781 118.3087 123.1943 118.2465 118.3266 123.4158 118.5199 119.5145 121.9653 118.3485 119.5795 122.0719 120.8063 119.5964 119.5973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 13 13 27 27 40 40 15 15 40 40 28 28 41 41 27 27 41 41 8 8 18 18 8 8 17 17 8 8 22 22 8 8 21 21 11 11 20 20 11 11 19 19 24 24 25 25 23 23 25 25 23 23 23 24 24 24 13 13 34 34 13 13 35 35 1 1 14 14 14 14 37 37 29 29 30 30 28 28 30 30 28 28 29 29 6 6 26 26 7 7 26 26 29 29 42 42 30 30 43 43 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 13 13 14 14 15 15 15 15 27 27 27 27 27 27 27 27 28 28 28 28 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 17 18 21 22 19 20 19 20 9 12 9 12 9 11 9 11 10 26 10 26 19 34 19 34 20 35 20 35 1 23 1 23 24 37 24 37 2 17 2 17 18 36 18 36 21 38 21 38 22 39 22 39 3 4 5 3 4 5 2 15 2 15 15 36 15 36 16 38 16 38 16 39 16 39 10 12 10 12 6 31 6 31 7 32 7 32 33 42 33 42 33 43 33 43 32 44 32 44 31 44 31 44 171.1979 -9.4705 -79.2371 104.2557 60.4851 -122.0946 -126.8081 50.6122 -0.9896 179.5426 -173.8172 6.7149 175.3908 -5.1043 -1.4531 178.0517 2.9723 -177.7473 179.6625 -1.0572 179.4883 -1.6752 0.1405 178.977 -178.669 0.6498 0.6243 179.9432 2.9626 -176.7261 179.4287 -0.26 176.5419 -3.4227 -0.0015 -179.9661 -0.1425 178.6649 -177.6452 1.1622 -177.8631 2.2697 -0.3464 179.7864 -0.3516 -179.8376 -178.187 2.327 0.0953 179.9859 177.9337 -2.1757 -146.0979 -25.1992 94.6492 36.0299 156.9286 -83.223 177.7542 -1.0622 -1.0894 -179.9058 -0.5145 179.3512 -179.8396 0.0262 -179.2582 0.2335 0.4317 179.9234 0.083 -179.8081 -179.9533 0.1556 46.2518 -133.0458 -131.0538 49.6486 3.7598 -177.8491 -178.7281 -0.337 -1.8188 176.9443 -179.2436 -0.4804 179.1903 -0.647 0.7967 -179.0406 179.5547 -0.3257 0.7925 -179.0879 -0.4613 179.5955 179.3718 -0.5714 -0.2976 179.6456 179.5797 -0.4771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00299 0.00376 0.00572 0.00765 0.00958 0.01129 0.01278 0.01437 0.01623 0.01656 0.01726 0.01741 0.01755 0.01770 0.01852 0.01926 0.01947 0.02018 0.02160 0.02185 0.02296 0.02326 0.02343 0.02381 0.02503 0.02553 0.02769 0.02868 0.02907 0.02937 0.03049 0.03239 0.03412 0.03538 0.03578 0.04042 0.05348 0.06024 0.10373 0.10386 0.10886 0.10989 0.11073 0.11206 0.11807 0.11883 0.11976 0.12024 0.12246 0.12459 0.13161 0.15489 0.17160 0.17455 0.17579 0.17929 0.18280 0.18521 0.18598 0.18877 0.19028 0.19367 0.19849 0.19915 0.20341 0.20565 0.20819 0.21295 0.21631 0.22549 0.23105 0.23264 0.23942 0.24180 0.24794 0.25613 0.25876 0.26333 0.27208 0.30322 0.31259 0.32151 0.32827 0.33190 0.33441 0.33703 0.35211 0.35637 0.35978 0.36064 0.36221 0.36254 0.36317 0.36412 0.36477 0.36572 0.36705 0.36916 0.37931 0.38209 0.39541 0.41469 0.41774 0.42460 0.42692 0.43342 0.44621 0.45001 0.45323 0.45924 0.46935 0.47068 0.47207 0.47487 0.47634 0.49279 0.49412 0.49861 0.50144 0.51465 0.52052 0.52698 0.61570 0.75278 0.77118 Angle between quadratic step and forces= 78.83 degrees. 1 2 0.00054219 0.00000014 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A67 A68 A69 A70 A71 A72 A73 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.30978 2.56100 2.56008 2.55619 2.57517 2.55714 2.56495 2.62288 2.61395 2.32234 2.32022 2.67922 2.55221 1.92234 2.66835 2.59141 1.91488 2.63155 2.63132 2.64200 2.62734 2.63660 2.63363 2.63253 2.63573 2.83646 2.60855 2.04482 2.63108 2.04418 2.04710 2.62471 2.62470 2.04568 2.04393 2.04526 2.82673 2.64271 2.64023 2.61163 2.61176 2.63359 2.04495 2.63238 2.04498 2.04604 2.07584 2.14230 2.08243 2.05175 2.25665 1.96247 2.06284 2.01273 2.15457 2.11582 2.11251 2.07418 2.09489 2.11957 2.11029 2.05249 2.11297 2.08604 2.08356 2.06116 2.11603 2.10581 2.07636 2.11119 2.09557 2.07718 2.06333 2.14250 2.11783 2.07323 2.09212 2.09449 2.08776 2.10092 2.09601 2.07058 2.11660 2.07707 2.11243 2.09365 2.08449 2.10328 2.09542 1.86574 1.85114 1.95995 1.85413 1.96927 1.95553 2.10395 2.15887 2.01949 2.18373 2.06773 2.03169 2.15410 2.11582 2.01319 2.06783 2.06488 2.15015 2.06379 2.06519 2.15401 2.06856 2.08592 2.12870 2.06557 2.08706 2.13056 2.10847 2.08735 2.08737 2.98797 -0.16529 -1.38295 1.81960 1.05566 -2.13095 -2.21322 0.88335 -0.01727 3.13361 -3.03368 0.11720 3.06115 -0.08909 -0.02536 3.10759 0.05188 -3.10228 3.13570 -0.01845 3.13266 -0.02924 0.00245 3.12374 -3.11836 0.01134 0.01090 3.14060 0.05171 -3.08445 3.13162 -0.00454 3.08124 -0.05974 -0.00003 -3.14100 -0.00249 3.11829 -3.10049 0.02028 -3.10430 0.03961 -0.00605 3.13786 -0.00614 -3.13876 -3.10995 0.04061 0.00166 3.14135 3.10553 -0.03797 -2.54989 -0.43981 1.65194 0.62884 2.73892 -1.45252 3.10240 -0.01854 -0.01901 -3.13995 -0.00898 3.13027 -3.13879 0.00046 -3.12865 0.00408 0.00754 3.14026 0.00145 -3.13824 -3.14078 0.00272 0.80725 -2.32209 -2.28732 0.86653 0.06562 -3.10405 -3.11939 -0.00588 -0.03174 3.08826 -3.12839 -0.00838 3.12746 -0.01129 0.01391 -3.12485 3.13382 -0.00568 0.01383 -3.12567 -0.00805 3.13453 3.13063 -0.00997 -0.00519 3.13541 3.13426 -0.00833 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 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Displacement|RMS Displacement| 0.000014 0.000002 0.002753 0.000542 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.095446e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 833 A 800 A 800 1293 833 123 123 3281.0846953471 44 44 44 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 -0.0473130021 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.044533 0.000000 6.269839 10.853918 0.000000 5.255832 10.668470 2.174956 0.000000 5.843128 10.405069 2.171150 2.171950 0.000000 10.464933 6.746553 15.490212 14.820559 14.214733 0.000000 11.306799 6.918708 14.837348 14.808432 13.660201 4.726291 0.000000 3.006300 4.696567 6.293391 6.315829 6.281566 10.445570 10.171424 0.000000 7.988220 2.904901 11.802181 11.892935 11.105188 6.046610 4.401822 6.297039 0.000000 8.335777 5.094971 12.851221 12.333238 11.564026 2.828105 3.890771 8.086568 4.151636 0.000000 6.488908 2.792210 10.858505 10.585316 9.895474 5.142724 4.914839 5.594610 2.289964 2.719789 0.000000 8.822464 4.167013 13.043813 12.861424 12.031172 3.923233 2.859377 7.793437 2.271265 2.289705 2.348229 0.000000 3.350885 3.610161 7.245971 7.157205 6.875683 9.102149 8.827922 1.387967 5.049632 6.713504 4.209156 6.427798 0.000000 2.733373 5.944352 4.956850 4.967950 4.925192 11.239234 10.926669 1.383242 7.325392 8.763850 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3.771973 3.775312 2.500855 2.500491 0.000000 10.559064 6.343790 14.907169 14.549916 13.665660 2.364623 2.364170 9.958751 4.669272 2.376841 4.364236 2.423711 8.572824 10.752480 5.781396 12.750418 7.999536 7.965137 6.636420 6.587418 11.106235 11.468343 12.117403 12.454172 13.917573 0.000000 7.680819 3.020125 11.812045 11.704188 10.928435 5.019410 3.985261 6.430826 1.228930 2.943154 1.350574 1.412029 5.082647 7.367928 2.430140 9.651343 4.425236 4.733069 3.105964 3.516715 7.981367 8.027735 9.120079 9.162272 10.961737 3.797153 0.000000 9.087969 5.049591 13.472230 13.111311 12.282257 2.806864 2.870030 8.477482 3.577003 1.227807 2.886770 1.371315 7.090726 9.264409 4.302229 11.290431 6.557319 6.486037 5.209903 5.114897 9.616545 10.007374 10.644726 11.002964 12.483091 1.495841 2.515355 0.000000 11.143166 7.087716 15.820106 15.306594 14.532675 1.353179 3.610047 10.830131 5.819267 2.981201 5.295111 3.581705 9.453887 11.627538 6.693004 13.613090 8.836166 8.882352 7.475900 7.523386 11.863903 12.444584 12.876350 13.418257 14.769542 1.398463 4.894427 2.513887 0.000000 11.552180 7.164988 15.511392 15.309403 14.273937 3.607577 1.357314 10.700291 5.020020 3.536958 5.186900 3.031460 9.324503 11.481184 6.565179 13.441914 8.782639 8.682129 7.438411 7.310328 11.942685 12.067158 12.925688 13.043996 14.586033 1.397149 4.389521 2.551151 2.367033 0.000000 12.516307 8.376862 17.145063 16.637233 15.818889 2.348354 4.120312 12.197003 6.977481 4.317329 6.640327 4.773918 10.818593 12.995389 8.047252 14.958211 10.185990 10.236265 8.818229 8.868052 13.237191 13.789399 14.235192 14.755154 16.094935 2.445792 6.144089 3.804455 1.382017 2.763060 0.000000 12.889468 8.449600 16.850499 16.635921 15.570880 4.119995 2.352167 12.080329 6.315727 4.725465 6.553774 4.370807 10.704164 12.861179 7.940051 14.796202 10.141569 10.058114 8.789120 8.682773 13.308219 13.440960 14.278423 14.405650 15.918953 2.447243 5.744185 3.830922 2.766978 1.382082 2.423036 0.000000 13.324635 8.981672 17.621972 17.257705 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11.843573 11.837039 10.468996 10.451618 14.979146 15.313504 15.952054 16.270845 17.678356 3.896347 7.552856 5.391000 3.368415 3.366461 2.145915 2.145350 1.082715 12.501803 12.494362 10.062380 15.177119 16.319869 16.873677 7.846223 5.819414 2.501392 2.502488 0.000000 C21H11ClF6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.873,.9736,2.3571;-1.2687,3.1043,-.0006;8.5252,-1.4481,-1.0785;8.1751,-1.7467,1.0472;7.1533,-2.9922,-.4096;-6.5082,-.3413,2.4878;-6.2698,-1.1609,-2.1607;3.261,1.9381,-.4237;-2.8468,1.5959,-1.9171;-4.1334,-.9668,1.0852;-2.1196,.4459,-.0751;-4.3784,.4245,-.7168;1.9475,1.4987,-.3345;4.2839,1.0103,-.345;-.7513,.799,-.1889;6.4316,-.7367,-.2171;.9891,2.5037,-.2302;1.5844,.1547,-.3598;-.3375,2.1309,-.1489;.2347,-.1805,-.2918;4.7002,.4992,.888;4.9477,.6433,-1.5102;5.7731,-.3801,.9576;6.0253,-.2311,-1.4519;7.5663,-1.7177,-.1604;-6.3131,-.739,.1651;-3.0575,.8646,-.9521;-4.8464,-.4519,.2285;-7.0938,-.7098,1.325;-6.9821,-1.1007,-1.0069;-8.4432,-1.008,1.3364;-8.3252,-1.424,-1.0477;-9.0545,-1.3715,.1379;1.2721,3.5474,-.1941;2.3324,-.6224,-.4419;-.0648,-1.2212,-.3209;4.6068,1.0529,-2.4524;6.0903,-.7704,1.9151;6.5436,-.514,-2.3589;-2.4017,-.2347,.6263;-5.0366,.7985,-1.3904;-8.9938,-.9514,2.2663;-8.7775,-1.7099,-1.9884;-10.1095,-1.6151,.1281; 0.2962966 0.0328523 0.0323025 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= 800 RedAO= T EigKep= 1.52D-06 NBF= 800 NBsUse= 797 1.00D-06 EigRej= 8.93D-07 NBFU= 797 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= 776 776 776 776 776 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2201.90192351298 -2201.90192351 1 2.194643495715e+03 -1.174723211773e+04 4.069628872061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414174569 LenY= 1413479847 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13820 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 620000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 8.29D-14 1.00D-09 XBig12= 3.84D+02 6.90D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.29D-14 1.00D-09 XBig12= 5.84D+01 1.12D+00. 132 vectors produced by pass 2 Test12= 8.29D-14 1.00D-09 XBig12= 4.38D-01 5.94D-02. 132 vectors produced by pass 3 Test12= 8.29D-14 1.00D-09 XBig12= 2.13D-03 3.13D-03. 132 vectors produced by pass 4 Test12= 8.29D-14 1.00D-09 XBig12= 7.66D-06 2.13D-04. 132 vectors produced by pass 5 Test12= 8.29D-14 1.00D-09 XBig12= 1.78D-08 9.08D-06. 81 vectors produced by pass 6 Test12= 8.29D-14 1.00D-09 XBig12= 3.42D-11 3.84D-07. 4 vectors produced by pass 7 Test12= 8.29D-14 1.00D-09 XBig12= 5.21D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 877 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.527 -10.238 328.841 -15.735 -9.490 379.342 504.336 -16.728 365.948 -16.024 -10.818 431.202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161568.800S Tue Sep 3 07:59:37 2024 -101.57068 -24.72566 -24.72434 -24.72078 -24.71307 -24.71016 -24.70529 -19.18684 -19.13678 -19.11729 -14.37950 -14.36259 -10.44220 -10.33382 -10.32670 -10.28940 -10.28849 -10.27722 -10.26684 -10.26088 -10.25864 -10.23323 -10.22129 -10.21955 -10.21059 -10.20388 -10.20315 -10.19950 -10.19589 -10.19462 -10.19414 -10.19130 -10.18787 -9.48534 -7.25005 -7.24017 -7.23967 -1.32887 -1.25223 -1.25004 -1.24411 -1.24305 -1.23776 -1.10524 -1.09607 -1.07336 -0.96597 -0.94928 -0.91598 -0.89430 -0.87662 -0.86770 -0.80914 -0.79930 -0.77540 -0.77437 -0.76732 -0.76394 -0.72323 -0.70105 -0.67016 -0.65289 -0.64955 -0.64778 -0.64369 -0.63311 -0.61191 -0.60775 -0.60573 -0.58952 -0.58510 -0.57573 -0.57472 -0.55429 -0.54314 -0.53745 -0.52518 -0.51858 -0.51460 -0.51079 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.303576 -0.197504 -0.125212 -0.138699 -0.093169 -0.179665 -0.173249 -0.037389 -0.501658 -0.393684 -0.203025 -0.214116 -0.234032 -1.114800 0.211668 -0.792340 -0.104173 -0.290043 -0.000830 -0.081088 0.852658 -0.061445 0.014559 -0.052513 0.798451 2.137786 0.359601 -0.086352 -1.006069 -1.282219 0.301644 0.320057 -0.401338 0.178659 0.206814 0.180534 0.183317 0.194285 0.188242 0.387090 0.385362 0.183550 0.183549 0.193212 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C 0.303576 -0.197504 -0.125212 -0.138699 -0.093169 -0.179665 -0.173249 -0.037389 -0.501658 -0.393684 0.184065 0.171246 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0636 15.8609 22.3032 25.4949 28.4272 33.6583 50.4051 56.2886 74.2660 86.2369 100.8864 123.1173 133.6349 147.5141 155.6600 173.0572 182.0978 210.2644 213.1218 225.5660 242.4109 259.5983 263.7662 285.6730 318.4309 327.3072 341.0832 363.3466 375.6011 398.0866 411.2860 416.4631 441.7537 458.8344 469.7194 485.2042 493.7404 505.9783 517.7905 518.7965 540.6820 555.1264 569.6647 579.1740 582.4171 594.4183 603.8980 623.6869 630.1157 640.3158 658.9296 673.2467 702.7032 711.3894 715.6442 733.3649 756.9969 760.1908 769.5802 772.9861 775.5319 811.9936 819.5472 852.1192 860.2468 864.4066 881.9076 901.9558 910.5233 929.4776 966.4728 980.3055 986.3581 990.1487 998.5158 1012.8635 1041.5812 1068.9047 1077.5869 1078.3381 1091.6900 1121.3591 1151.4988 1165.4905 1169.0186 1171.4174 1224.8267 1232.8507 1240.1465 1247.5622 1259.8924 1281.1819 1284.0013 1285.7949 1299.7013 1309.1927 1324.4962 1333.7431 1335.7506 1426.9385 1454.5899 1480.0365 1481.7024 1510.5575 1516.7972 1527.6784 1550.0589 1609.1620 1612.2124 1628.1988 1638.8442 1654.4661 1656.6171 1667.4313 1693.4284 3196.1854 3199.6241 3203.0997 3211.7223 3213.3338 3214.3183 3214.9640 3217.6956 3219.3748 3471.4479 3587.2507 10.8559 9.8779 14.6902 11.9643 10.2495 9.4899 8.9841 8.0885 9.2615 7.8346 9.1881 9.8912 8.9549 9.6638 7.6350 8.8887 10.4664 11.3527 9.0789 8.5548 4.7906 10.4854 9.8383 11.6007 15.4834 11.6952 9.5758 9.6497 8.1251 8.3996 9.8525 9.0460 8.0646 3.8436 3.0859 6.6076 4.7341 7.8554 6.6615 8.9088 7.2570 1.1390 9.0266 8.4652 7.3800 5.4669 5.4893 4.4720 6.3314 1.2651 4.6641 4.4610 7.7721 3.8545 3.4845 4.5729 7.3319 8.4760 5.7630 3.9406 2.3497 3.3546 1.7580 3.3814 1.6458 1.8547 6.2120 1.4259 1.4810 5.6971 1.4226 3.7109 1.4249 6.1570 1.3228 6.9739 10.0924 6.4390 1.9464 3.1526 7.3085 2.2495 3.2926 1.3761 1.4371 1.1344 2.3685 2.4797 2.0474 3.1279 4.3212 1.9375 2.3155 2.6960 2.9681 2.9172 10.9246 9.0417 9.3360 3.2825 3.8317 3.1904 3.0714 1.9394 2.9507 2.7453 2.5601 6.7193 7.6085 7.4097 6.2439 7.6496 8.3397 9.3077 4.6989 1.0906 1.0893 1.0899 1.0932 1.0945 1.0936 1.0964 1.0981 1.0930 1.0798 1.0790 0.0006 0.0015 0.0043 0.0046 0.0049 0.0063 0.0134 0.0151 0.0301 0.0343 0.0551 0.0883 0.0942 0.1239 0.1090 0.1568 0.2045 0.2957 0.2430 0.2565 0.1659 0.4163 0.4033 0.5578 0.9250 0.7382 0.6564 0.7506 0.6754 0.7843 0.9819 0.9244 0.9272 0.4768 0.4012 0.9165 0.6800 1.1849 1.0523 1.4127 1.2500 0.2068 1.7259 1.6730 1.4749 1.1381 1.1795 1.0249 1.4811 0.3056 1.1931 1.1913 2.2612 1.1493 1.0514 1.4490 2.4755 2.8859 2.0110 1.3873 0.8326 1.3032 0.6957 1.4466 0.7176 0.8165 2.8466 0.6834 0.7234 2.8999 0.7829 2.1011 0.8168 3.5565 0.7771 4.2153 6.4511 4.3346 1.3317 2.1599 5.1319 1.6666 2.5723 1.1013 1.1571 0.9171 2.0935 2.2206 1.8552 2.8683 4.0413 1.8737 2.2492 2.6261 2.9540 2.9459 11.2916 9.4764 9.8143 3.9379 4.7767 4.1175 3.9729 2.6073 3.9998 3.7749 3.6241 10.2511 11.6519 11.5736 9.8806 12.3368 13.4848 15.2472 7.9392 6.5639 6.5702 6.5886 6.6440 6.6587 6.6573 6.6768 6.6983 6.6745 7.6666 8.1810 0.8668 0.1376 1.1393 0.8050 0.6100 2.0088 2.3082 1.6326 2.0824 0.9302 1.0121 7.4365 15.5589 2.7225 3.4781 4.1616 4.2553 1.1821 2.4838 3.6127 0.0231 4.3103 3.4240 2.9463 3.7859 16.5028 15.8039 1.4451 2.6295 19.7492 10.8655 5.0085 9.7778 14.5016 9.6844 25.9129 1.7684 12.0243 6.8028 2.6537 43.9037 235.6071 15.9831 2.2333 16.3506 14.8786 51.1913 20.9822 9.3055 61.5612 10.0615 28.6856 57.5806 8.8098 9.9054 3.5912 0.7882 48.9954 2.6631 12.8442 44.7792 92.4755 29.8625 78.9503 77.3820 84.3165 8.8916 0.3831 79.3459 21.0137 7.8830 157.0117 5.4832 177.9927 1.5092 137.5257 416.3401 249.6194 11.1888 156.7265 373.1993 201.0102 80.5831 23.9332 66.8654 0.3122 53.7075 667.2080 64.2877 251.5560 15.3337 114.2200 367.2889 245.6809 556.7440 482.5160 16.3543 9.1575 38.1020 56.8489 39.8620 99.6353 138.9598 762.9044 286.2829 111.3667 622.6867 83.1587 1.9012 81.4097 58.0480 612.3583 288.1288 1307.4135 208.2740 2.5704 3.6051 0.1968 0.0110 0.2815 3.3732 0.4225 0.5463 4.2754 460.1398 168.0811 0.02 0.16 -0.04 0.05 0.12 0.00 -0.07 -0.14 0.09 -0.19 -0.21 0.06 -0.19 -0.09 -0.04 0.03 -0.16 0.02 0.10 0.05 -0.01 0.02 0.05 -0.08 -0.03 0.15 0.07 0.07 0.03 0.01 0.01 0.13 0.04 0.01 0.08 0.06 0.02 0.08 -0.05 0.00 0.03 -0.05 0.01 0.12 0.01 -0.08 -0.06 0.01 0.03 0.09 -0.04 -0.00 0.08 -0.03 0.03 0.11 -0.01 -0.00 0.10 0.00 -0.01 0.07 -0.03 -0.02 -0.04 -0.04 -0.05 0.02 0.00 -0.06 -0.09 -0.01 -0.13 -0.12 0.04 0.06 -0.05 0.01 -0.01 0.12 0.06 0.05 0.02 0.03 0.05 -0.15 0.00 0.09 -0.05 -0.01 0.07 -0.24 -0.02 0.11 -0.13 -0.03 0.10 -0.22 -0.04 0.05 0.09 -0.06 -0.01 0.07 -0.03 -0.02 0.11 0.02 -0.01 -0.07 -0.05 -0.06 0.05 0.02 -0.08 -0.15 0.00 0.03 0.09 0.02 -0.01 0.07 0.07 0.06 -0.31 -0.02 0.13 -0.12 -0.05 0.12 -0.29 -0.05 0.18 0.09 0.08 -0.02 0.02 -0.02 -0.07 -0.03 -0.16 0.03 -0.04 -0.14 -0.05 -0.02 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oldchk=opt-b3lyp-pople.chk #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 Flufenoxuron CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 833 A 800 A 800 1293 833 123 123 3281.0846953471 44 44 44 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 -0.0473130021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044533 0.000000 6.269839 10.853918 0.000000 5.255832 10.668470 2.174956 0.000000 5.843128 10.405069 2.171150 2.171950 0.000000 10.464933 6.746553 15.490212 14.820559 14.214733 0.000000 11.306799 6.918708 14.837348 14.808432 13.660201 4.726291 0.000000 3.006300 4.696567 6.293391 6.315829 6.281566 10.445570 10.171424 0.000000 7.988220 2.904901 11.802181 11.892935 11.105188 6.046610 4.401822 6.297039 0.000000 8.335777 5.094971 12.851221 12.333238 11.564026 2.828105 3.890771 8.086568 4.151636 0.000000 6.488908 2.792210 10.858505 10.585316 9.895474 5.142724 4.914839 5.594610 2.289964 2.719789 0.000000 8.822464 4.167013 13.043813 12.861424 12.031172 3.923233 2.859377 7.793437 2.271265 2.289705 2.348229 0.000000 3.350885 3.610161 7.245971 7.157205 6.875683 9.102149 8.827922 1.387967 5.049632 6.713504 4.209156 6.427798 0.000000 2.733373 5.944352 4.956850 4.967950 4.925192 11.239234 10.926669 1.383242 7.325392 8.763850 6.434029 8.690051 2.386980 0.000000 5.281724 2.370121 9.586129 9.364222 8.769517 6.450384 6.179300 4.177443 2.830673 4.022475 1.417781 3.684433 2.791749 5.042009 0.000000 4.012214 8.607876 2.373031 2.378714 2.375985 13.225410 12.856310 4.153297 9.716992 10.647477 8.633829 10.883704 5.011845 2.771444 7.345277 0.000000 4.165567 2.347611 8.551550 8.446054 8.260395 8.466998 8.357496 2.349245 4.287643 6.325649 3.731283 5.776643 1.392557 3.619268 2.436443 6.334114 0.000000 3.645503 4.119369 7.159682 7.002334 6.396778 8.593241 8.164710 2.448635 4.912981 6.003193 3.726320 5.979537 1.392437 2.831920 2.428878 4.930613 2.426657 0.000000 5.034674 1.355223 9.603203 9.430336 9.078921 7.151284 7.076405 3.614171 3.115968 5.052441 2.453673 4.423001 2.378078 4.759396 1.395231 7.351807 1.380384 2.764680 0.000000 4.646033 3.624259 8.423651 8.203369 7.469020 7.295119 6.838362 3.696556 3.910623 4.647013 2.445905 4.672012 2.399004 4.220987 1.393660 6.222261 2.788854 1.392308 2.385504 0.000000 1.751459 6.573018 4.721190 4.140572 4.459971 11.353167 11.506206 2.421208 8.125801 8.956626 6.887751 9.219680 3.173531 1.398084 5.564927 2.397154 4.363533 3.374047 5.395963 4.668480 0.000000 4.027382 6.854166 4.166379 4.761126 4.392382 12.173386 11.380336 2.387841 7.863056 9.580989 7.214304 9.362390 3.333986 1.390326 5.852217 2.403832 4.557414 3.588109 5.656846 4.937177 2.415181 0.000000 2.720558 7.914962 3.586151 2.765005 3.255299 12.376276 12.464545 3.686834 9.298954 9.924648 8.002742 10.320055 4.453662 2.418172 6.728441 1.393072 5.710819 4.423434 6.698437 5.681029 1.388938 2.796157 0.000000 4.537795 8.150672 2.805382 3.628236 3.159492 13.138496 12.350540 3.661095 9.070151 10.496477 8.288135 10.450189 4.568285 2.408028 6.969744 1.394766 5.859561 4.589457 6.910997 5.905808 2.786382 1.388934 2.427181 0.000000 5.217323 10.066477 1.354736 1.352676 1.362719 14.387383 13.991013 5.654125 11.067844 11.789702 9.924968 12.147982 6.476607 4.271958 8.689971 1.500988 7.815589 6.271251 8.790981 7.492086 3.771973 3.775312 2.500855 2.500491 0.000000 10.559064 6.343790 14.907169 14.549916 13.665660 2.364623 2.364170 9.958751 4.669272 2.376841 4.364236 2.423711 8.572824 10.752480 5.781396 12.750418 7.999536 7.965137 6.636420 6.587418 11.106235 11.468343 12.117403 12.454172 13.917573 0.000000 7.680819 3.020125 11.812045 11.704188 10.928435 5.019410 3.985261 6.430826 1.228930 2.943154 1.350574 1.412029 5.082647 7.367928 2.430140 9.651343 4.425236 4.733069 3.105964 3.516715 7.981367 8.027735 9.120079 9.162272 10.961737 3.797153 0.000000 9.087969 5.049591 13.472230 13.111311 12.282257 2.806864 2.870030 8.477482 3.577003 1.227807 2.886770 1.371315 7.090726 9.264409 4.302229 11.290431 6.557319 6.486037 5.209903 5.114897 9.616545 10.007374 10.644726 11.002964 12.483091 1.495841 2.515355 0.000000 11.143166 7.087716 15.820106 15.306594 14.532675 1.353179 3.610047 10.830131 5.819267 2.981201 5.295111 3.581705 9.453887 11.627538 6.693004 13.613090 8.836166 8.882352 7.475900 7.523386 11.863903 12.444584 12.876350 13.418257 14.769542 1.398463 4.894427 2.513887 0.000000 11.552180 7.164988 15.511392 15.309403 14.273937 3.607577 1.357314 10.700291 5.020020 3.536958 5.186900 3.031460 9.324503 11.481184 6.565179 13.441914 8.782639 8.682129 7.438411 7.310328 11.942685 12.067158 12.925688 13.043996 14.586033 1.397149 4.389521 2.551151 2.367033 0.000000 12.516307 8.376862 17.145063 16.637233 15.818889 2.348354 4.120312 12.197003 6.977481 4.317329 6.640327 4.773918 10.818593 12.995389 8.047252 14.958211 10.185990 10.236265 8.818229 8.868052 13.237191 13.789399 14.235192 14.755154 16.094935 2.445792 6.144089 3.804455 1.382017 2.763060 0.000000 12.889468 8.449600 16.850499 16.635921 15.570880 4.119995 2.352167 12.080329 6.315727 4.725465 6.553774 4.370807 10.704164 12.861179 7.940051 14.796202 10.141569 10.058114 8.789120 8.682773 13.308219 13.440960 14.278423 14.405650 15.918953 2.447243 5.744185 3.830922 2.766978 1.382082 2.423036 0.000000 13.324635 8.981672 17.621972 17.257705 16.297904 3.614908 3.617019 12.764877 7.180822 5.027815 7.172259 5.081570 11.380048 13.558036 8.588513 15.503257 10.771575 10.759337 9.398693 9.375160 13.901668 14.242180 14.883320 15.206193 16.627085 2.813631 6.492507 4.308406 2.385667 2.383048 1.393634 1.392995 0.000000 4.460721 2.586430 8.851286 8.787510 8.797844 9.102043 9.105841 2.568759 4.872640 7.157780 4.597532 6.477180 2.161722 3.940934 3.412873 6.706334 1.082072 3.411096 2.144635 3.870843 4.713228 4.865825 6.083674 6.200978 8.206036 8.719931 5.149524 7.321810 9.508923 9.507765 10.838897 10.842153 11.443134 0.000000 3.571408 5.201047 6.280009 6.133427 5.372019 9.317577 8.788744 2.723778 5.824143 6.652562 4.593060 6.797503 2.158445 2.546286 3.404875 4.107020 3.409016 1.081735 3.846405 2.148920 2.938266 3.095730 3.722323 3.848458 5.354667 8.667483 5.614485 7.212015 9.590725 9.343851 10.928130 10.704858 11.426245 4.309657 0.000000 5.243557 4.501288 8.626366 8.369226 7.432758 7.083777 6.472313 4.588335 4.268836 4.312206 2.657431 4.633801 3.383386 4.887876 2.137713 6.515319 3.872108 2.148099 3.367543 1.083279 5.208344 5.478731 6.035128 6.272820 7.648887 6.285628 3.702066 4.874138 7.237195 6.952282 8.543393 8.294818 9.002691 4.954088 2.473787 0.000000 4.865817 6.688881 4.847353 5.728722 5.198191 12.243044 11.103445 2.590405 7.492475 9.642855 7.159944 9.172843 3.428725 2.132472 5.822063 3.395508 4.486724 3.784326 5.560076 5.030376 3.387265 1.082528 3.878416 2.159170 4.657068 11.371250 7.812034 9.940537 12.420930 11.875610 13.744275 13.241797 14.114515 4.737386 3.467283 5.615947 0.000000 2.855367 8.534557 3.917933 2.460279 3.386822 12.618748 13.020641 4.561927 10.007821 10.259177 8.534829 10.860386 5.231927 3.397353 7.327816 2.159647 6.429921 5.131689 7.348094 6.285371 2.144609 3.877743 1.081601 3.410540 2.717265 12.526218 9.725052 11.070559 13.197422 13.399058 14.546943 14.731348 15.260585 6.804974 4.438390 6.564146 4.959946 0.000000 5.620085 8.926682 2.537482 3.972780 3.211423 13.923678 12.831248 4.531313 9.634613 11.227850 9.010465 11.084547 5.410484 3.389013 7.723171 2.156268 6.670075 5.388653 7.696045 6.647239 3.868684 2.146262 3.407441 1.082307 2.707085 13.103976 9.801054 11.680326 14.127540 13.605753 15.443551 14.954223 15.819955 6.997866 4.628292 6.951584 2.493019 4.305661 0.000000 6.620231 3.581249 11.125493 10.692622 9.998780 4.509943 4.856742 6.155494 3.165112 1.935268 1.017260 2.479067 4.779458 6.869553 2.111205 8.887704 4.441791 4.124648 3.233847 2.792248 7.144556 7.703888 8.182786 8.679436 10.108334 3.970613 2.032254 2.486369 4.767558 4.939396 6.132053 6.269385 6.766921 5.336121 4.868555 2.707666 7.762448 8.605913 9.434393 0.000000 9.667189 4.630808 13.750135 13.673615 12.803307 4.301783 2.440012 8.431064 2.389185 3.171815 3.219102 1.013312 7.097996 9.381296 4.450530 11.629824 6.368832 6.731511 5.039586 5.472831 10.004277 9.986218 11.124313 11.109799 12.910266 2.532390 2.028059 2.054324 3.725622 2.745767 4.722736 3.984006 4.815474 6.984742 7.564368 5.471856 9.704979 11.712998 11.694452 3.475205 0.000000 13.010356 9.014687 17.842399 17.230511 16.494096 2.569022 5.202158 12.875046 7.859712 5.001893 7.395209 5.665136 11.509962 13.673516 8.776791 15.625556 10.854879 10.955252 9.500806 9.607500 13.839490 14.531756 14.835783 15.489226 16.754458 3.412711 6.992552 4.647938 2.134137 3.844862 1.082142 3.413653 2.170266 11.475282 11.650100 9.300178 14.534787 15.089267 16.217104 6.830750 5.665100 0.000000 13.642557 9.138320 17.328597 17.222263 16.060133 5.201868 2.572850 12.676037 6.790158 5.618429 7.255009 5.052201 11.316143 13.442482 8.599600 15.342824 10.781073 10.653507 9.453494 9.297176 13.957181 13.933714 14.905236 14.886102 16.445660 3.413714 6.357680 4.685131 3.848780 2.134898 3.414451 1.082156 2.170794 11.482732 11.269571 8.884267 13.674333 15.400339 15.372143 7.047245 4.543610 4.327128 0.000000 14.393717 10.022346 18.674442 18.308109 17.325959 4.490032 4.493079 13.845556 8.199946 6.086846 8.253863 6.141556 12.461105 14.638484 9.669764 16.567993 11.843573 11.837039 10.468996 10.451618 14.979146 15.313504 15.952054 16.270845 17.678356 3.896347 7.552856 5.391000 3.368415 3.366461 2.145915 2.145350 1.082715 12.501803 12.494362 10.062380 15.177119 16.319869 16.873677 7.846223 5.819414 2.501392 2.502488 0.000000 C21H11ClF6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.873,.9736,2.3571;-1.2687,3.1043,-.0006;8.5252,-1.4481,-1.0785;8.1751,-1.7467,1.0472;7.1533,-2.9922,-.4096;-6.5082,-.3413,2.4878;-6.2698,-1.1609,-2.1607;3.261,1.9381,-.4237;-2.8468,1.5959,-1.9171;-4.1334,-.9668,1.0852;-2.1196,.4459,-.0751;-4.3784,.4245,-.7168;1.9475,1.4987,-.3345;4.2839,1.0103,-.345;-.7513,.799,-.1889;6.4316,-.7367,-.2171;.9891,2.5037,-.2302;1.5844,.1547,-.3598;-.3375,2.1309,-.1489;.2347,-.1805,-.2918;4.7002,.4992,.888;4.9477,.6433,-1.5102;5.7731,-.3801,.9576;6.0253,-.2311,-1.4519;7.5663,-1.7177,-.1604;-6.3131,-.739,.1651;-3.0575,.8646,-.9521;-4.8464,-.4519,.2285;-7.0938,-.7098,1.325;-6.9821,-1.1007,-1.0069;-8.4432,-1.008,1.3364;-8.3252,-1.424,-1.0477;-9.0545,-1.3715,.1379;1.2721,3.5474,-.1941;2.3324,-.6224,-.4419;-.0648,-1.2212,-.3209;4.6068,1.0529,-2.4524;6.0903,-.7704,1.9151;6.5436,-.514,-2.3589;-2.4017,-.2347,.6263;-5.0366,.7985,-1.3904;-8.9938,-.9514,2.2663;-8.7775,-1.7099,-1.9884;-10.1095,-1.6151,.1281; 0.2962966 0.0328523 0.0323025 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= 800 RedAO= T EigKep= 1.52D-06 NBF= 800 NBsUse= 797 1.00D-06 EigRej= 8.93D-07 NBFU= 797 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= 776 776 776 776 776 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2201.90192351316 -2201.90192351312 0.000000000043 -2201.90192351 2 2.194643496406e+03 -1.174723211639e+04 4.069628870029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414174569 LenY= 1413479847 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. PT1766.300S Tue Sep 3 08:03:24 2024 -101.57068 -24.72566 -24.72434 -24.72078 -24.71307 -24.71016 -24.70529 -19.18684 -19.13678 -19.11729 -14.37950 -14.36259 -10.44220 -10.33382 -10.32670 -10.28940 -10.28849 -10.27722 -10.26684 -10.26088 -10.25864 -10.23323 -10.22129 -10.21955 -10.21059 -10.20388 -10.20315 -10.19950 -10.19589 -10.19462 -10.19414 -10.19130 -10.18787 -9.48534 -7.25005 -7.24017 -7.23967 -1.32887 -1.25223 -1.25004 -1.24411 -1.24305 -1.23776 -1.10524 -1.09607 -1.07336 -0.96597 -0.94928 -0.91598 -0.89430 -0.87662 -0.86770 -0.80914 -0.79930 -0.77540 -0.77437 -0.76732 -0.76394 -0.72323 -0.70105 -0.67016 -0.65289 -0.64955 -0.64778 -0.64369 -0.63311 -0.61191 -0.60775 -0.60573 -0.58952 -0.58510 -0.57573 -0.57472 -0.55429 -0.54314 -0.53744 -0.52518 -0.51858 -0.51460 -0.51079 -0.49926 -0.49061 -0.48872 -0.48699 -0.48579 -0.48495 -0.48090 -0.47559 -0.47326 -0.46586 -0.45934 -0.45818 -0.45772 -0.45238 -0.44989 -0.44732 -0.44116 -0.42916 -0.42714 -0.42287 -0.42130 -0.41078 -0.40900 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0.71161 0.71513 0.71627 0.72015 0.72342 0.72923 0.73639 0.73928 0.74551 0.75257 0.75681 0.76097 0.76246 0.76360 0.77841 0.78556 0.79571 0.80313 0.80741 0.82166 0.82362 0.83394 0.83467 0.83791 0.84129 0.84274 0.84779 0.85193 0.85519 0.86290 0.87134 0.87598 0.88272 0.88544 0.88987 0.89994 0.90398 0.91150 0.92067 0.92631 0.93148 0.93457 0.94548 0.94684 0.95390 0.95962 0.96480 0.97820 0.98165 0.98852 0.99121 1.00178 1.00937 1.01389 1.01918 1.02523 1.02977 1.03664 1.03786 1.04232 1.04542 1.04853 1.05494 1.06335 1.07187 1.08204 1.08456 1.08688 1.09472 1.10432 1.10447 1.11611 1.12635 1.13450 1.13662 1.15497 1.16283 1.18085 1.18255 1.18344 1.19367 1.19703 1.20087 1.21382 1.22197 1.22276 1.24033 1.24763 1.25458 1.26228 1.27124 1.28673 1.29191 1.29528 1.30170 1.30508 1.31937 1.32723 1.35162 1.36601 1.38081 1.39178 1.39359 1.39912 1.41386 1.41831 1.42106 1.42839 1.43025 1.43236 1.43450 1.43797 1.44518 1.45779 1.45918 1.46580 1.47621 1.48471 1.48725 1.50028 1.50088 1.50649 1.50913 1.51089 1.51951 1.52472 1.52837 1.53398 1.53659 1.55581 1.55769 1.55936 1.56276 1.56436 1.57062 1.57499 1.58513 1.59237 1.59569 1.59885 1.60727 1.61142 1.62309 1.62641 1.64126 1.64436 1.64890 1.66478 1.67810 1.68619 1.68663 1.70106 1.70786 1.72358 1.73186 1.73496 1.73654 1.74457 1.75011 1.75206 1.76493 1.77468 1.78537 1.79347 1.81264 1.81569 1.83514 1.84295 1.85397 1.85712 1.86573 1.87789 1.88726 1.88810 1.89809 1.90285 1.91082 1.91848 1.92139 1.92670 1.93075 1.93954 1.94129 1.95071 1.95535 1.96109 1.96364 1.97163 1.98300 1.99419 1.99834 1.99901 2.00128 2.02025 2.03254 2.03751 2.04065 2.06333 2.07428 2.07585 2.08471 2.09440 2.10387 2.11117 2.11789 2.13344 2.13823 2.14192 2.14900 2.15992 2.16986 2.17758 2.21199 2.21573 2.22093 2.24020 2.24442 2.27523 2.29195 2.30386 2.30903 2.31216 2.32085 2.32545 2.33104 2.33851 2.34270 2.36815 2.40441 2.42039 2.44220 2.44572 2.45467 2.47728 2.48216 2.53322 2.54001 2.54622 2.56023 2.58192 2.60444 2.62384 2.63933 2.65414 2.66114 2.67217 2.67882 2.69051 2.69339 2.69522 2.70906 2.72066 2.72341 2.73084 2.73532 2.73819 2.74896 2.75404 2.75943 2.76011 2.76131 2.76410 2.77711 2.77859 2.78678 2.79206 2.79860 2.81203 2.82226 2.83145 2.83959 2.85257 2.85665 2.86092 2.86652 2.88333 2.88713 2.90456 2.91651 2.92029 2.92981 2.93784 2.93941 2.94507 2.96268 2.97007 2.99959 3.00393 3.03366 3.06812 3.07327 3.08472 3.09051 3.09666 3.10636 3.11185 3.13068 3.15048 3.15549 3.15899 3.17843 3.18609 3.19893 3.20916 3.26229 3.31366 3.31571 3.32494 3.33694 3.33783 3.34090 3.35119 3.37153 3.38089 3.39472 3.42482 3.43708 3.48864 3.51691 3.52665 3.53507 3.55180 3.56695 3.60261 3.61757 3.62602 3.63916 3.65232 3.67993 3.70749 3.73529 3.73997 3.74657 3.75675 3.76426 3.77147 3.77623 3.77843 3.78342 3.78542 3.79028 3.83735 3.85201 3.85840 3.87563 3.90634 3.91779 3.91977 3.94761 3.95445 3.95705 3.96183 3.96443 3.98000 3.98113 3.99954 4.02780 4.07633 4.09666 4.10020 4.10380 4.10569 4.11504 4.12231 4.13358 4.15789 4.16748 4.18300 4.18557 4.23763 4.28118 4.67939 4.68722 4.81163 4.82542 4.83415 4.84994 4.85579 4.86484 4.88444 4.89870 4.92063 4.94438 5.06170 5.07795 5.14042 5.15785 5.23808 5.32457 5.42994 5.74019 5.81894 5.86896 6.31033 6.31493 6.33286 6.33695 6.34514 6.36217 6.37527 6.37893 6.40358 6.46089 6.46540 6.47628 6.48260 6.70779 6.71545 6.73252 6.75697 6.77519 9.80773 23.46216 23.50488 23.58519 23.59146 23.83180 23.84527 23.84829 23.89952 23.90590 23.91644 23.94084 23.95195 24.02009 24.03248 24.03845 24.06893 24.07188 24.09301 24.15822 24.16989 24.17520 25.91717 26.27693 26.73844 35.58809 35.65481 49.97088 50.00027 50.02536 66.74589 66.75882 66.78708 66.79480 66.80165 66.80893 215.80685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.303576 -0.197504 -0.125212 -0.138699 -0.093169 -0.179665 -0.173249 -0.037388 -0.501659 -0.393684 -0.203025 -0.214116 -0.234032 -1.114800 0.211668 -0.792341 -0.104173 -0.290043 -0.000830 -0.081088 0.852658 -0.061445 0.014559 -0.052514 0.798451 2.137786 0.359601 -0.086352 -1.006069 -1.282219 0.301644 0.320057 -0.401338 0.178659 0.206814 0.180534 0.183317 0.194285 0.188242 0.387090 0.385362 0.183550 0.183549 0.193212 -0.00000 -5.7375 -3.2317 -1.1723 6.6886 -122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197 53.2855 -29.6424 -23.6431 23.7619 -5.1653 5.6197 -1104.2379 -16.9178 3.3123 -8.6560 -52.2672 -66.6435 73.0345 -19.4600 9.6664 -35.6267 -26894.5625 -2346.6533 -1757.3818 1803.8557 -30.6239 -113.4137 37.8292 -97.7641 42.2329 -6280.7030 -5698.1239 -699.1488 24.9186 8.2707 -44.7230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Flufenoxuron CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2201.9019235 RMSD=6.338e-09 Dipole=-2.2386183,0.7200441,1.1810313 Quadrupole=39.2441773,-24.2311282,-15.0130491,-16.5398151,-8.6924039,-0.9661682 PG=C01 [X(C21H11Cl1F6N2O3)] 0 3.8294134106 0.6618363788 -2.5138572636 0 -1.3196150909 -2.4486173393 -1.9231277176 0 8.5352354623 0.4022053192 1.6212014794 0 8.172959152 1.9588484569 0.1460570489 0 7.1767981184 2.0340591989 2.0746248458 0 -6.536161938 1.8217269849 -1.6627908424 0 -6.2537585442 -0.4261753595 2.4851012335 0 3.2266360978 -1.8191136416 -0.9265993956 0 -2.8654936101 -2.4504802523 0.5362837541 0 -4.1438454562 1.4289715922 -0.2065144949 0 -2.1384227405 -0.4082844506 -0.2017812476 0 -4.3919696171 -0.7797025444 0.3438875046 0 1.9177418868 -1.41332044 -0.706188336 0 4.2598179122 -1.0480572521 -0.4252353611 0 -0.7735103176 -0.7620459439 -0.3500031658 0 6.4270651265 0.3899894454 0.5318230288 0 0.9468068052 -2.1312545523 -1.3997806541 0 1.5707705047 -0.3743324615 0.1534598175 0 -0.3758726685 -1.7825258853 -1.2143959465 0 0.2247311645 -0.0631445899 0.326264497 0 4.6730372856 0.1165830347 -1.0790724067 0 4.936544971 -1.4878063751 0.7068721825 0 5.755665779 0.8437661121 -0.6012967928 0 6.0238752945 -0.7715207953 1.1903844938 0 7.5727620754 1.1884955936 1.0820333914 0 -6.3191816345 0.688940422 0.4014659288 0 -3.0746784904 -1.2769360556 0.2374446699 0 -4.8565427287 0.4964860351 0.1541020031 0 -7.1087837156 1.3904797227 -0.515087741 0 -6.975230888 0.2470485758 1.5531415462 0 -8.454612975 1.6375561285 -0.3210032427 0 -8.3140900676 0.4812283753 1.8036759882 0 -9.052726601 1.180334605 0.8517818431 0 1.2171535991 -2.9278976272 -2.0803339445 0 2.3285031462 0.1799484898 0.6908285127 0 -0.0622504834 0.7354453024 0.9996061281 0 4.5977427208 -2.3926742213 1.1950259804 0 6.070363755 1.7431331274 -1.1131215773 0 6.5522024879 -1.1160355571 2.0699123979 0 -2.4175944989 0.5621649547 -0.3246986462 0 -5.0494988037 -1.4882563814 0.6478753426 0 -9.0127180113 2.1736659677 -1.0774006308 0 -8.7559660677 0.1227859484 2.7241788519 0 -10.1045694425 1.3700312641 1.0247399739 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H11ClF6N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8294,.6618,-2.5139;-1.3196,-2.4486,-1.9231;8.5352,.4022,1.6212;8.173,1.9588,.1461;7.1768,2.0341,2.0746;-6.5362,1.8217,-1.6628;-6.2538,-.4262,2.4851;3.2266,-1.8191,-.9266;-2.8655,-2.4505,.5363;-4.1438,1.429,-.2065;-2.1384,-.4083,-.2018;-4.392,-.7797,.3439;1.9177,-1.4133,-.7062;4.2598,-1.0481,-.4252;-.7735,-.762,-.35;6.4271,.39,.5318;.9468,-2.1313,-1.3998;1.5708,-.3743,.1535;-.3759,-1.7825,-1.2144;.2247,-.0631,.3263;4.673,.1166,-1.0791;4.9365,-1.4878,.7069;5.7557,.8438,-.6013;6.0239,-.7715,1.1904;7.5728,1.1885,1.082;-6.3192,.6889,.4015;-3.0747,-1.2769,.2374;-4.8565,.4965,.1541;-7.1088,1.3905,-.5151;-6.9752,.247,1.5531;-8.4546,1.6376,-.321;-8.3141,.4812,1.8037;-9.0527,1.1803,.8518;1.2172,-2.9279,-2.0803;2.3285,.1799,.6908;-.0622,.7354,.9996;4.5977,-2.3927,1.195;6.0704,1.7431,-1.1131;6.5522,-1.116,2.0699;-2.4176,.5622,-.3247;-5.0495,-1.4883,.6479;-9.0127,2.1737,-1.0774;-8.756,.1228,2.7242;-10.1046,1.37,1.0247; oldchk=opt-b3lyp-pople.chk #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 Flufenoxuron CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 833 A 800 A 800 1293 833 123 123 3281.0846953471 44 44 44 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 -0.0473130021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044533 0.000000 6.269839 10.853918 0.000000 5.255832 10.668470 2.174956 0.000000 5.843128 10.405069 2.171150 2.171950 0.000000 10.464933 6.746553 15.490212 14.820559 14.214733 0.000000 11.306799 6.918708 14.837348 14.808432 13.660201 4.726291 0.000000 3.006300 4.696567 6.293391 6.315829 6.281566 10.445570 10.171424 0.000000 7.988220 2.904901 11.802181 11.892935 11.105188 6.046610 4.401822 6.297039 0.000000 8.335777 5.094971 12.851221 12.333238 11.564026 2.828105 3.890771 8.086568 4.151636 0.000000 6.488908 2.792210 10.858505 10.585316 9.895474 5.142724 4.914839 5.594610 2.289964 2.719789 0.000000 8.822464 4.167013 13.043813 12.861424 12.031172 3.923233 2.859377 7.793437 2.271265 2.289705 2.348229 0.000000 3.350885 3.610161 7.245971 7.157205 6.875683 9.102149 8.827922 1.387967 5.049632 6.713504 4.209156 6.427798 0.000000 2.733373 5.944352 4.956850 4.967950 4.925192 11.239234 10.926669 1.383242 7.325392 8.763850 6.434029 8.690051 2.386980 0.000000 5.281724 2.370121 9.586129 9.364222 8.769517 6.450384 6.179300 4.177443 2.830673 4.022475 1.417781 3.684433 2.791749 5.042009 0.000000 4.012214 8.607876 2.373031 2.378714 2.375985 13.225410 12.856310 4.153297 9.716992 10.647477 8.633829 10.883704 5.011845 2.771444 7.345277 0.000000 4.165567 2.347611 8.551550 8.446054 8.260395 8.466998 8.357496 2.349245 4.287643 6.325649 3.731283 5.776643 1.392557 3.619268 2.436443 6.334114 0.000000 3.645503 4.119369 7.159682 7.002334 6.396778 8.593241 8.164710 2.448635 4.912981 6.003193 3.726320 5.979537 1.392437 2.831920 2.428878 4.930613 2.426657 0.000000 5.034674 1.355223 9.603203 9.430336 9.078921 7.151284 7.076405 3.614171 3.115968 5.052441 2.453673 4.423001 2.378078 4.759396 1.395231 7.351807 1.380384 2.764680 0.000000 4.646033 3.624259 8.423651 8.203369 7.469020 7.295119 6.838362 3.696556 3.910623 4.647013 2.445905 4.672012 2.399004 4.220987 1.393660 6.222261 2.788854 1.392308 2.385504 0.000000 1.751459 6.573018 4.721190 4.140572 4.459971 11.353167 11.506206 2.421208 8.125801 8.956626 6.887751 9.219680 3.173531 1.398084 5.564927 2.397154 4.363533 3.374047 5.395963 4.668480 0.000000 4.027382 6.854166 4.166379 4.761126 4.392382 12.173386 11.380336 2.387841 7.863056 9.580989 7.214304 9.362390 3.333986 1.390326 5.852217 2.403832 4.557414 3.588109 5.656846 4.937177 2.415181 0.000000 2.720558 7.914962 3.586151 2.765005 3.255299 12.376276 12.464545 3.686834 9.298954 9.924648 8.002742 10.320055 4.453662 2.418172 6.728441 1.393072 5.710819 4.423434 6.698437 5.681029 1.388938 2.796157 0.000000 4.537795 8.150672 2.805382 3.628236 3.159492 13.138496 12.350540 3.661095 9.070151 10.496477 8.288135 10.450189 4.568285 2.408028 6.969744 1.394766 5.859561 4.589457 6.910997 5.905808 2.786382 1.388934 2.427181 0.000000 5.217323 10.066477 1.354736 1.352676 1.362719 14.387383 13.991013 5.654125 11.067844 11.789702 9.924968 12.147982 6.476607 4.271958 8.689971 1.500988 7.815589 6.271251 8.790981 7.492086 3.771973 3.775312 2.500855 2.500491 0.000000 10.559064 6.343790 14.907169 14.549916 13.665660 2.364623 2.364170 9.958751 4.669272 2.376841 4.364236 2.423711 8.572824 10.752480 5.781396 12.750418 7.999536 7.965137 6.636420 6.587418 11.106235 11.468343 12.117403 12.454172 13.917573 0.000000 7.680819 3.020125 11.812045 11.704188 10.928435 5.019410 3.985261 6.430826 1.228930 2.943154 1.350574 1.412029 5.082647 7.367928 2.430140 9.651343 4.425236 4.733069 3.105964 3.516715 7.981367 8.027735 9.120079 9.162272 10.961737 3.797153 0.000000 9.087969 5.049591 13.472230 13.111311 12.282257 2.806864 2.870030 8.477482 3.577003 1.227807 2.886770 1.371315 7.090726 9.264409 4.302229 11.290431 6.557319 6.486037 5.209903 5.114897 9.616545 10.007374 10.644726 11.002964 12.483091 1.495841 2.515355 0.000000 11.143166 7.087716 15.820106 15.306594 14.532675 1.353179 3.610047 10.830131 5.819267 2.981201 5.295111 3.581705 9.453887 11.627538 6.693004 13.613090 8.836166 8.882352 7.475900 7.523386 11.863903 12.444584 12.876350 13.418257 14.769542 1.398463 4.894427 2.513887 0.000000 11.552180 7.164988 15.511392 15.309403 14.273937 3.607577 1.357314 10.700291 5.020020 3.536958 5.186900 3.031460 9.324503 11.481184 6.565179 13.441914 8.782639 8.682129 7.438411 7.310328 11.942685 12.067158 12.925688 13.043996 14.586033 1.397149 4.389521 2.551151 2.367033 0.000000 12.516307 8.376862 17.145063 16.637233 15.818889 2.348354 4.120312 12.197003 6.977481 4.317329 6.640327 4.773918 10.818593 12.995389 8.047252 14.958211 10.185990 10.236265 8.818229 8.868052 13.237191 13.789399 14.235192 14.755154 16.094935 2.445792 6.144089 3.804455 1.382017 2.763060 0.000000 12.889468 8.449600 16.850499 16.635921 15.570880 4.119995 2.352167 12.080329 6.315727 4.725465 6.553774 4.370807 10.704164 12.861179 7.940051 14.796202 10.141569 10.058114 8.789120 8.682773 13.308219 13.440960 14.278423 14.405650 15.918953 2.447243 5.744185 3.830922 2.766978 1.382082 2.423036 0.000000 13.324635 8.981672 17.621972 17.257705 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11.843573 11.837039 10.468996 10.451618 14.979146 15.313504 15.952054 16.270845 17.678356 3.896347 7.552856 5.391000 3.368415 3.366461 2.145915 2.145350 1.082715 12.501803 12.494362 10.062380 15.177119 16.319869 16.873677 7.846223 5.819414 2.501392 2.502488 0.000000 C21H11ClF6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.873,.9736,2.3571;-1.2687,3.1043,-.0006;8.5252,-1.4481,-1.0785;8.1751,-1.7467,1.0472;7.1533,-2.9922,-.4096;-6.5082,-.3413,2.4878;-6.2698,-1.1609,-2.1607;3.261,1.9381,-.4237;-2.8468,1.5959,-1.9171;-4.1334,-.9668,1.0852;-2.1196,.4459,-.0751;-4.3784,.4245,-.7168;1.9475,1.4987,-.3345;4.2839,1.0103,-.345;-.7513,.799,-.1889;6.4316,-.7367,-.2171;.9891,2.5037,-.2302;1.5844,.1547,-.3598;-.3375,2.1309,-.1489;.2347,-.1805,-.2918;4.7002,.4992,.888;4.9477,.6433,-1.5102;5.7731,-.3801,.9576;6.0253,-.2311,-1.4519;7.5663,-1.7177,-.1604;-6.3131,-.739,.1651;-3.0575,.8646,-.9521;-4.8464,-.4519,.2285;-7.0938,-.7098,1.325;-6.9821,-1.1007,-1.0069;-8.4432,-1.008,1.3364;-8.3252,-1.424,-1.0477;-9.0545,-1.3715,.1379;1.2721,3.5474,-.1941;2.3324,-.6224,-.4419;-.0648,-1.2212,-.3209;4.6068,1.0529,-2.4524;6.0903,-.7704,1.9151;6.5436,-.514,-2.3589;-2.4017,-.2347,.6263;-5.0366,.7985,-1.3904;-8.9938,-.9514,2.2663;-8.7775,-1.7099,-1.9884;-10.1095,-1.6151,.1281; 0.2962966 0.0328523 0.0323025 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= 800 RedAO= T EigKep= 1.52D-06 NBF= 800 NBsUse= 797 1.00D-06 EigRej= 8.93D-07 NBFU= 797 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= 776 776 776 776 776 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2201.90192351316 -2201.90192351326 -0.000000000100 -2201.90192351 2 2.194643496406e+03 -1.174723211639e+04 4.069628870030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414174569 LenY= 1413479847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1784 296.72 0.1987 0.000 123 124 0.69745 -2201.74836912 2 Singlet-A 4.5653 271.58 0.0387 0.000 123 125 0.69934 3 Singlet-A 4.6791 264.98 0.0297 0.000 119 128 -0.18388 121 124 0.67699 4 Singlet-A 4.7521 260.90 0.0465 0.000 120 124 0.13569 123 126 0.65615 5 Singlet-A 4.9438 250.79 0.0606 0.000 114 124 -0.18413 116 124 -0.21441 117 124 -0.27547 119 124 0.41060 120 124 0.24026 122 124 0.16654 123 127 -0.15613 6 Singlet-A 4.9475 250.60 0.0495 0.000 114 124 0.11640 116 124 0.10508 117 124 0.13240 119 124 -0.26726 120 124 0.47399 122 124 0.17106 123 126 -0.15840 123 127 -0.21554 123 129 -0.14091 7 Singlet-A 5.0636 244.85 0.0096 0.000 118 125 0.19880 118 126 0.26851 120 124 -0.27280 120 125 -0.12775 122 124 0.11592 122 125 0.41617 122 126 -0.23301 123 127 -0.12930 8 Singlet-A 5.1064 242.80 0.0778 0.000 120 124 0.15679 120 125 -0.11234 120 129 0.10704 120 130 -0.10734 122 124 0.35099 123 127 0.48444 123 129 0.14417 9 Singlet-A 5.1430 241.07 0.0219 0.000 118 126 -0.11503 120 124 -0.27316 122 124 0.54702 122 125 -0.19017 123 127 -0.15188 10 Singlet-A 5.2173 237.64 0.2564 0.000 114 124 0.11567 116 124 0.31315 117 124 0.35517 119 124 0.41425 120 124 0.13711 123 129 0.14560 PT59297.900S Tue Sep 3 10:07:43 2024 -101.57068 -24.72566 -24.72434 -24.72078 -24.71307 -24.71016 -24.70529 -19.18684 -19.13678 -19.11729 -14.37950 -14.36259 -10.44220 -10.33382 -10.32670 -10.28940 -10.28849 -10.27722 -10.26684 -10.26088 -10.25864 -10.23323 -10.22129 -10.21955 -10.21059 -10.20388 -10.20315 -10.19950 -10.19589 -10.19462 -10.19414 -10.19130 -10.18787 -9.48534 -7.25005 -7.24017 -7.23967 -1.32887 -1.25223 -1.25004 -1.24411 -1.24305 -1.23776 -1.10524 -1.09607 -1.07336 -0.96597 -0.94928 -0.91598 -0.89430 -0.87662 -0.86770 -0.80914 -0.79930 -0.77540 -0.77437 -0.76732 -0.76394 -0.72323 -0.70105 -0.67016 -0.65289 -0.64955 -0.64778 -0.64369 -0.63311 -0.61191 -0.60775 -0.60573 -0.58952 -0.58510 -0.57573 -0.57472 -0.55429 -0.54314 -0.53744 -0.52518 -0.51858 -0.51460 -0.51079 -0.49926 -0.49061 -0.48872 -0.48699 -0.48579 -0.48495 -0.48090 -0.47559 -0.47326 -0.46586 -0.45934 -0.45818 -0.45772 -0.45238 -0.44989 -0.44732 -0.44116 -0.42916 -0.42714 -0.42287 -0.42130 -0.41078 -0.40900 -0.40372 -0.39958 -0.39341 -0.38813 -0.38618 -0.37750 -0.37672 -0.35573 -0.35432 -0.33309 -0.31994 -0.31176 -0.30491 -0.30170 -0.28279 -0.28115 -0.27088 -0.26964 -0.26938 -0.24283 -0.07042 -0.05052 -0.04362 -0.02935 -0.02620 -0.02077 -0.01119 -0.00411 -0.00092 0.00581 0.01674 0.01926 0.02318 0.02590 0.02810 0.03058 0.03811 0.04023 0.04198 0.04436 0.04599 0.05010 0.05433 0.05584 0.05844 0.05898 0.06164 0.06416 0.07258 0.07406 0.07538 0.07874 0.08312 0.08921 0.09013 0.09499 0.09513 0.09975 0.10456 0.10481 0.10679 0.11082 0.11281 0.11344 0.11536 0.11701 0.11822 0.12081 0.12468 0.12888 0.13013 0.13165 0.13605 0.13779 0.14040 0.14543 0.14757 0.14937 0.15235 0.15473 0.15616 0.15786 0.16122 0.16337 0.16608 0.16798 0.17018 0.17182 0.17338 0.17609 0.17959 0.18092 0.18436 0.18537 0.19038 0.19337 0.19526 0.19649 0.19778 0.19922 0.20134 0.20293 0.20339 0.20709 0.20880 0.20943 0.21291 0.21539 0.21706 0.22024 0.22170 0.22313 0.22490 0.22856 0.22999 0.23081 0.23291 0.23631 0.24144 0.24346 0.24582 0.24806 0.24967 0.25168 0.25419 0.25681 0.26034 0.26227 0.26310 0.26743 0.26997 0.27108 0.27243 0.27615 0.27762 0.27981 0.28103 0.28133 0.28420 0.28733 0.29232 0.29671 0.29850 0.30103 0.30793 0.30879 0.31081 0.31516 0.31805 0.31921 0.32215 0.32421 0.32769 0.32833 0.33312 0.33916 0.34384 0.34543 0.34719 0.35034 0.35206 0.35490 0.35682 0.35942 0.36235 0.36451 0.36763 0.37016 0.37250 0.37488 0.37750 0.37982 0.38638 0.38778 0.38873 0.39161 0.39367 0.39765 0.40005 0.40349 0.40839 0.41244 0.41395 0.42109 0.43102 0.43389 0.43860 0.44311 0.44648 0.45048 0.45467 0.45855 0.46386 0.47050 0.47327 0.47632 0.48497 0.49200 0.49669 0.49941 0.50174 0.50548 0.51446 0.51988 0.52614 0.52668 0.53022 0.53614 0.54233 0.54379 0.55012 0.55481 0.56009 0.56834 0.57021 0.58330 0.58987 0.59189 0.59745 0.60320 0.60716 0.60870 0.61121 0.61771 0.61835 0.62137 0.62531 0.63273 0.64136 0.64428 0.64712 0.65006 0.65464 0.66417 0.66866 0.67439 0.67672 0.67978 0.68394 0.69137 0.69392 0.69472 0.69947 0.70336 0.70448 0.70940 0.71161 0.71513 0.71627 0.72015 0.72342 0.72923 0.73639 0.73928 0.74551 0.75257 0.75681 0.76097 0.76246 0.76360 0.77841 0.78556 0.79571 0.80313 0.80741 0.82166 0.82362 0.83394 0.83467 0.83791 0.84129 0.84274 0.84779 0.85193 0.85519 0.86290 0.87134 0.87598 0.88272 0.88544 0.88987 0.89994 0.90398 0.91150 0.92067 0.92631 0.93148 0.93457 0.94548 0.94684 0.95390 0.95962 0.96480 0.97820 0.98165 0.98852 0.99121 1.00178 1.00937 1.01389 1.01918 1.02523 1.02977 1.03664 1.03786 1.04232 1.04542 1.04853 1.05494 1.06335 1.07187 1.08204 1.08456 1.08688 1.09472 1.10432 1.10447 1.11611 1.12635 1.13450 1.13662 1.15497 1.16283 1.18085 1.18255 1.18344 1.19367 1.19703 1.20087 1.21382 1.22197 1.22276 1.24033 1.24763 1.25458 1.26228 1.27124 1.28673 1.29191 1.29528 1.30170 1.30508 1.31937 1.32723 1.35162 1.36601 1.38081 1.39178 1.39359 1.39912 1.41386 1.41831 1.42106 1.42839 1.43025 1.43236 1.43450 1.43797 1.44518 1.45779 1.45918 1.46580 1.47621 1.48471 1.48725 1.50028 1.50088 1.50649 1.50913 1.51089 1.51951 1.52472 1.52837 1.53398 1.53659 1.55581 1.55769 1.55936 1.56276 1.56436 1.57062 1.57499 1.58513 1.59237 1.59569 1.59885 1.60727 1.61142 1.62309 1.62641 1.64126 1.64436 1.64890 1.66478 1.67810 1.68619 1.68663 1.70106 1.70786 1.72358 1.73186 1.73496 1.73654 1.74457 1.75011 1.75206 1.76493 1.77468 1.78537 1.79347 1.81264 1.81569 1.83514 1.84295 1.85397 1.85712 1.86573 1.87789 1.88726 1.88810 1.89809 1.90285 1.91082 1.91848 1.92139 1.92670 1.93075 1.93954 1.94129 1.95071 1.95535 1.96109 1.96364 1.97163 1.98300 1.99419 1.99834 1.99901 2.00128 2.02025 2.03254 2.03751 2.04065 2.06333 2.07428 2.07585 2.08471 2.09440 2.10387 2.11117 2.11789 2.13344 2.13823 2.14192 2.14900 2.15992 2.16986 2.17758 2.21199 2.21573 2.22093 2.24020 2.24442 2.27523 2.29195 2.30386 2.30903 2.31216 2.32085 2.32545 2.33104 2.33851 2.34270 2.36815 2.40441 2.42039 2.44220 2.44572 2.45467 2.47728 2.48216 2.53322 2.54001 2.54622 2.56023 2.58192 2.60444 2.62384 2.63933 2.65414 2.66114 2.67217 2.67882 2.69051 2.69339 2.69522 2.70906 2.72066 2.72341 2.73084 2.73532 2.73819 2.74896 2.75404 2.75943 2.76011 2.76131 2.76410 2.77711 2.77859 2.78678 2.79206 2.79860 2.81203 2.82226 2.83145 2.83959 2.85257 2.85665 2.86092 2.86652 2.88333 2.88713 2.90456 2.91651 2.92029 2.92981 2.93784 2.93941 2.94507 2.96268 2.97007 2.99959 3.00393 3.03366 3.06812 3.07327 3.08472 3.09051 3.09666 3.10636 3.11185 3.13068 3.15048 3.15549 3.15899 3.17843 3.18609 3.19893 3.20916 3.26229 3.31366 3.31571 3.32494 3.33694 3.33783 3.34090 3.35119 3.37153 3.38089 3.39472 3.42482 3.43708 3.48864 3.51691 3.52665 3.53507 3.55180 3.56695 3.60261 3.61757 3.62602 3.63916 3.65232 3.67993 3.70749 3.73529 3.73997 3.74657 3.75675 3.76426 3.77147 3.77623 3.77843 3.78342 3.78542 3.79028 3.83735 3.85201 3.85840 3.87563 3.90634 3.91779 3.91977 3.94761 3.95445 3.95705 3.96183 3.96443 3.98000 3.98113 3.99954 4.02780 4.07633 4.09666 4.10020 4.10380 4.10569 4.11504 4.12231 4.13358 4.15789 4.16748 4.18300 4.18557 4.23763 4.28118 4.67939 4.68722 4.81163 4.82542 4.83415 4.84994 4.85579 4.86484 4.88444 4.89870 4.92063 4.94438 5.06170 5.07795 5.14042 5.15785 5.23808 5.32457 5.42994 5.74019 5.81894 5.86896 6.31033 6.31493 6.33286 6.33695 6.34514 6.36217 6.37527 6.37893 6.40358 6.46089 6.46540 6.47628 6.48260 6.70779 6.71545 6.73252 6.75697 6.77519 9.80773 23.46216 23.50488 23.58519 23.59146 23.83180 23.84527 23.84829 23.89952 23.90590 23.91644 23.94084 23.95195 24.02009 24.03248 24.03845 24.06893 24.07188 24.09301 24.15822 24.16989 24.17520 25.91717 26.27693 26.73844 35.58809 35.65481 49.97088 50.00027 50.02536 66.74589 66.75882 66.78708 66.79480 66.80165 66.80893 215.80685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.303576 -0.197504 -0.125212 -0.138699 -0.093169 -0.179665 -0.173249 -0.037388 -0.501659 -0.393684 -0.203025 -0.214116 -0.234032 -1.114800 0.211668 -0.792341 -0.104173 -0.290043 -0.000830 -0.081088 0.852658 -0.061445 0.014559 -0.052514 0.798451 2.137786 0.359601 -0.086352 -1.006069 -1.282219 0.301644 0.320057 -0.401338 0.178659 0.206814 0.180534 0.183317 0.194285 0.188242 0.387090 0.385362 0.183550 0.183549 0.193212 -0.00000 -5.7375 -3.2317 -1.1723 6.6886 -122.0686 -204.9965 -198.9972 23.7619 -5.1653 5.6197 53.2855 -29.6424 -23.6431 23.7619 -5.1653 5.6197 -1104.2379 -16.9178 3.3123 -8.6560 -52.2672 -66.6435 73.0345 -19.4600 9.6664 -35.6267 -26894.5625 -2346.6533 -1757.3818 1803.8557 -30.6239 -113.4137 37.8292 -97.7641 42.2329 -6280.7030 -5698.1239 -699.1488 24.9186 8.2707 -44.7230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Flufenoxuron CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2201.9019235 RMSD=6.313e-09 PG=C01 [X(C21H11Cl1F6N2O3)] 0 3.8294134106 0.6618363788 -2.5138572636 0 -1.3196150909 -2.4486173393 -1.9231277176 0 8.5352354623 0.4022053192 1.6212014794 0 8.172959152 1.9588484569 0.1460570489 0 7.1767981184 2.0340591989 2.0746248458 0 -6.536161938 1.8217269849 -1.6627908424 0 -6.2537585442 -0.4261753595 2.4851012335 0 3.2266360978 -1.8191136416 -0.9265993956 0 -2.8654936101 -2.4504802523 0.5362837541 0 -4.1438454562 1.4289715922 -0.2065144949 0 -2.1384227405 -0.4082844506 -0.2017812476 0 -4.3919696171 -0.7797025444 0.3438875046 0 1.9177418868 -1.41332044 -0.706188336 0 4.2598179122 -1.0480572521 -0.4252353611 0 -0.7735103176 -0.7620459439 -0.3500031658 0 6.4270651265 0.3899894454 0.5318230288 0 0.9468068052 -2.1312545523 -1.3997806541 0 1.5707705047 -0.3743324615 0.1534598175 0 -0.3758726685 -1.7825258853 -1.2143959465 0 0.2247311645 -0.0631445899 0.326264497 0 4.6730372856 0.1165830347 -1.0790724067 0 4.936544971 -1.4878063751 0.7068721825 0 5.755665779 0.8437661121 -0.6012967928 0 6.0238752945 -0.7715207953 1.1903844938 0 7.5727620754 1.1884955936 1.0820333914 0 -6.3191816345 0.688940422 0.4014659288 0 -3.0746784904 -1.2769360556 0.2374446699 0 -4.8565427287 0.4964860351 0.1541020031 0 -7.1087837156 1.3904797227 -0.515087741 0 -6.975230888 0.2470485758 1.5531415462 0 -8.454612975 1.6375561285 -0.3210032427 0 -8.3140900676 0.4812283753 1.8036759882 0 -9.052726601 1.180334605 0.8517818431 0 1.2171535991 -2.9278976272 -2.0803339445 0 2.3285031462 0.1799484898 0.6908285127 0 -0.0622504834 0.7354453024 0.9996061281 0 4.5977427208 -2.3926742213 1.1950259804 0 6.070363755 1.7431331274 -1.1131215773 0 6.5522024879 -1.1160355571 2.0699123979 0 -2.4175944989 0.5621649547 -0.3246986462 0 -5.0494988037 -1.4882563814 0.6478753426 0 -9.0127180113 2.1736659677 -1.0774006308 0 -8.7559660677 0.1227859484 2.7241788519 0 -10.1045694425 1.3700312641 1.0247399739 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H11ClF6N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8294,.6618,-2.5139;-1.3196,-2.4486,-1.9231;8.5352,.4022,1.6212;8.173,1.9588,.1461;7.1768,2.0341,2.0746;-6.5362,1.8217,-1.6628;-6.2538,-.4262,2.4851;3.2266,-1.8191,-.9266;-2.8655,-2.4505,.5363;-4.1438,1.429,-.2065;-2.1384,-.4083,-.2018;-4.392,-.7797,.3439;1.9177,-1.4133,-.7062;4.2598,-1.0481,-.4252;-.7735,-.762,-.35;6.4271,.39,.5318;.9468,-2.1313,-1.3998;1.5708,-.3743,.1535;-.3759,-1.7825,-1.2144;.2247,-.0631,.3263;4.673,.1166,-1.0791;4.9365,-1.4878,.7069;5.7557,.8438,-.6013;6.0239,-.7715,1.1904;7.5728,1.1885,1.082;-6.3192,.6889,.4015;-3.0747,-1.2769,.2374;-4.8565,.4965,.1541;-7.1088,1.3905,-.5151;-6.9752,.247,1.5531;-8.4546,1.6376,-.321;-8.3141,.4812,1.8037;-9.0527,1.1803,.8518;1.2172,-2.9279,-2.0803;2.3285,.1799,.6908;-.0622,.7354,.9996;4.5977,-2.3927,1.195;6.0704,1.7431,-1.1131;6.5522,-1.116,2.0699;-2.4176,.5622,-.3247;-5.0495,-1.4883,.6479;-9.0127,2.1737,-1.0774;-8.756,.1228,2.7242;-10.1046,1.37,1.0247; oldchk=opt-b3lyp-pople.chk #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 Flufenoxuron CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1592 A 1394 A 1394 2052 1592 123 123 3281.0846953471 44 44 44 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 -0.0473130021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.044533 0.000000 6.269839 10.853918 0.000000 5.255832 10.668470 2.174956 0.000000 5.843128 10.405069 2.171150 2.171950 0.000000 10.464933 6.746553 15.490212 14.820559 14.214733 0.000000 11.306799 6.918708 14.837348 14.808432 13.660201 4.726291 0.000000 3.006300 4.696567 6.293391 6.315829 6.281566 10.445570 10.171424 0.000000 7.988220 2.904901 11.802181 11.892935 11.105188 6.046610 4.401822 6.297039 0.000000 8.335777 5.094971 12.851221 12.333238 11.564026 2.828105 3.890771 8.086568 4.151636 0.000000 6.488908 2.792210 10.858505 10.585316 9.895474 5.142724 4.914839 5.594610 2.289964 2.719789 0.000000 8.822464 4.167013 13.043813 12.861424 12.031172 3.923233 2.859377 7.793437 2.271265 2.289705 2.348229 0.000000 3.350885 3.610161 7.245971 7.157205 6.875683 9.102149 8.827922 1.387967 5.049632 6.713504 4.209156 6.427798 0.000000 2.733373 5.944352 4.956850 4.967950 4.925192 11.239234 10.926669 1.383242 7.325392 8.763850 6.434029 8.690051 2.386980 0.000000 5.281724 2.370121 9.586129 9.364222 8.769517 6.450384 6.179300 4.177443 2.830673 4.022475 1.417781 3.684433 2.791749 5.042009 0.000000 4.012214 8.607876 2.373031 2.378714 2.375985 13.225410 12.856310 4.153297 9.716992 10.647477 8.633829 10.883704 5.011845 2.771444 7.345277 0.000000 4.165567 2.347611 8.551550 8.446054 8.260395 8.466998 8.357496 2.349245 4.287643 6.325649 3.731283 5.776643 1.392557 3.619268 2.436443 6.334114 0.000000 3.645503 4.119369 7.159682 7.002334 6.396778 8.593241 8.164710 2.448635 4.912981 6.003193 3.726320 5.979537 1.392437 2.831920 2.428878 4.930613 2.426657 0.000000 5.034674 1.355223 9.603203 9.430336 9.078921 7.151284 7.076405 3.614171 3.115968 5.052441 2.453673 4.423001 2.378078 4.759396 1.395231 7.351807 1.380384 2.764680 0.000000 4.646033 3.624259 8.423651 8.203369 7.469020 7.295119 6.838362 3.696556 3.910623 4.647013 2.445905 4.672012 2.399004 4.220987 1.393660 6.222261 2.788854 1.392308 2.385504 0.000000 1.751459 6.573018 4.721190 4.140572 4.459971 11.353167 11.506206 2.421208 8.125801 8.956626 6.887751 9.219680 3.173531 1.398084 5.564927 2.397154 4.363533 3.374047 5.395963 4.668480 0.000000 4.027382 6.854166 4.166379 4.761126 4.392382 12.173386 11.380336 2.387841 7.863056 9.580989 7.214304 9.362390 3.333986 1.390326 5.852217 2.403832 4.557414 3.588109 5.656846 4.937177 2.415181 0.000000 2.720558 7.914962 3.586151 2.765005 3.255299 12.376276 12.464545 3.686834 9.298954 9.924648 8.002742 10.320055 4.453662 2.418172 6.728441 1.393072 5.710819 4.423434 6.698437 5.681029 1.388938 2.796157 0.000000 4.537795 8.150672 2.805382 3.628236 3.159492 13.138496 12.350540 3.661095 9.070151 10.496477 8.288135 10.450189 4.568285 2.408028 6.969744 1.394766 5.859561 4.589457 6.910997 5.905808 2.786382 1.388934 2.427181 0.000000 5.217323 10.066477 1.354736 1.352676 1.362719 14.387383 13.991013 5.654125 11.067844 11.789702 9.924968 12.147982 6.476607 4.271958 8.689971 1.500988 7.815589 6.271251 8.790981 7.492086 3.771973 3.775312 2.500855 2.500491 0.000000 10.559064 6.343790 14.907169 14.549916 13.665660 2.364623 2.364170 9.958751 4.669272 2.376841 4.364236 2.423711 8.572824 10.752480 5.781396 12.750418 7.999536 7.965137 6.636420 6.587418 11.106235 11.468343 12.117403 12.454172 13.917573 0.000000 7.680819 3.020125 11.812045 11.704188 10.928435 5.019410 3.985261 6.430826 1.228930 2.943154 1.350574 1.412029 5.082647 7.367928 2.430140 9.651343 4.425236 4.733069 3.105964 3.516715 7.981367 8.027735 9.120079 9.162272 10.961737 3.797153 0.000000 9.087969 5.049591 13.472230 13.111311 12.282257 2.806864 2.870030 8.477482 3.577003 1.227807 2.886770 1.371315 7.090726 9.264409 4.302229 11.290431 6.557319 6.486037 5.209903 5.114897 9.616545 10.007374 10.644726 11.002964 12.483091 1.495841 2.515355 0.000000 11.143166 7.087716 15.820106 15.306594 14.532675 1.353179 3.610047 10.830131 5.819267 2.981201 5.295111 3.581705 9.453887 11.627538 6.693004 13.613090 8.836166 8.882352 7.475900 7.523386 11.863903 12.444584 12.876350 13.418257 14.769542 1.398463 4.894427 2.513887 0.000000 11.552180 7.164988 15.511392 15.309403 14.273937 3.607577 1.357314 10.700291 5.020020 3.536958 5.186900 3.031460 9.324503 11.481184 6.565179 13.441914 8.782639 8.682129 7.438411 7.310328 11.942685 12.067158 12.925688 13.043996 14.586033 1.397149 4.389521 2.551151 2.367033 0.000000 12.516307 8.376862 17.145063 16.637233 15.818889 2.348354 4.120312 12.197003 6.977481 4.317329 6.640327 4.773918 10.818593 12.995389 8.047252 14.958211 10.185990 10.236265 8.818229 8.868052 13.237191 13.789399 14.235192 14.755154 16.094935 2.445792 6.144089 3.804455 1.382017 2.763060 0.000000 12.889468 8.449600 16.850499 16.635921 15.570880 4.119995 2.352167 12.080329 6.315727 4.725465 6.553774 4.370807 10.704164 12.861179 7.940051 14.796202 10.141569 10.058114 8.789120 8.682773 13.308219 13.440960 14.278423 14.405650 15.918953 2.447243 5.744185 3.830922 2.766978 1.382082 2.423036 0.000000 13.324635 8.981672 17.621972 17.257705 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11.843573 11.837039 10.468996 10.451618 14.979146 15.313504 15.952054 16.270845 17.678356 3.896347 7.552856 5.391000 3.368415 3.366461 2.145915 2.145350 1.082715 12.501803 12.494362 10.062380 15.177119 16.319869 16.873677 7.846223 5.819414 2.501392 2.502488 0.000000 C21H11ClF6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.67971919999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;11;12;8;9;10;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.873,.9736,2.3571;-1.2687,3.1043,-.0006;8.5252,-1.4481,-1.0785;8.1751,-1.7467,1.0472;7.1533,-2.9922,-.4096;-6.5082,-.3413,2.4878;-6.2698,-1.1609,-2.1607;3.261,1.9381,-.4237;-2.8468,1.5959,-1.9171;-4.1334,-.9668,1.0852;-2.1196,.4459,-.0751;-4.3784,.4245,-.7168;1.9475,1.4987,-.3345;4.2839,1.0103,-.345;-.7513,.799,-.1889;6.4316,-.7367,-.2171;.9891,2.5037,-.2302;1.5844,.1547,-.3598;-.3375,2.1309,-.1489;.2347,-.1805,-.2918;4.7002,.4992,.888;4.9477,.6433,-1.5102;5.7731,-.3801,.9576;6.0253,-.2311,-1.4519;7.5663,-1.7177,-.1604;-6.3131,-.739,.1651;-3.0575,.8646,-.9521;-4.8464,-.4519,.2285;-7.0938,-.7098,1.325;-6.9821,-1.1007,-1.0069;-8.4432,-1.008,1.3364;-8.3252,-1.424,-1.0477;-9.0545,-1.3715,.1379;1.2721,3.5474,-.1941;2.3324,-.6224,-.4419;-.0648,-1.2212,-.3209;4.6068,1.0529,-2.4524;6.0903,-.7704,1.9151;6.5436,-.514,-2.3589;-2.4017,-.2347,.6263;-5.0366,.7985,-1.3904;-8.9938,-.9514,2.2663;-8.7775,-1.7099,-1.9884;-10.1095,-1.6151,.1281; 0.2962966 0.0328523 0.0323025 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= 1394 RedAO= T EigKep= 1.00D-06 NBF= 1394 NBsUse= 1389 1.00D-06 EigRej= 9.35D-07 NBFU= 1389 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= 1438 1438 1438 1438 1438 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2201.90566171102 -2201.96464114264 -0.058979431618 -2202.02379605510 -0.059154912463 -2202.02459063338 -0.000794578280 -2202.02467852685 -0.000087893466 -2202.02468405869 -0.000005531843 -2202.02468552054 -0.000001461854 -2202.02468557056 -0.000000050012 -2202.02468558147 -0.000000010911 -2202.02468558173 -0.000000000260 -2202.02468558209 -0.000000000360 -2202.02468558276 -0.000000000673 -2202.02468558 12 2.194008851502e+03 -1.174754217808e+04 4.070450814553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410482089 LenY= 1407946033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.33815 2.35044 2.35852 2.36736 2.37253 2.37658 2.38230 2.38501 2.40247 2.41184 2.41490 2.42411 2.43168 2.43863 2.44032 2.44313 2.45565 2.46295 2.46715 2.49097 2.50036 2.51124 2.51507 2.52349 2.54124 2.55225 2.58250 2.58843 2.59805 2.60408 2.61042 2.61251 2.61927 2.63501 2.64194 2.64970 2.65327 2.66174 2.66751 2.68177 2.69715 2.69804 2.70783 2.71590 2.72836 2.73125 2.73703 2.75433 2.75705 2.76308 2.77459 2.77969 2.78668 2.79226 2.79822 2.80338 2.80629 2.81671 2.82108 2.82370 2.82764 2.83789 2.84560 2.84704 2.85602 2.86231 2.86632 2.87185 2.88005 2.88665 2.89034 2.89443 2.90136 2.91029 2.91451 2.91776 2.91998 2.92424 2.93407 2.93702 2.95093 2.95521 2.95913 2.96112 2.96696 2.97006 2.97522 2.97899 2.98739 2.99306 3.00719 3.01176 3.02121 3.03709 3.04264 3.04881 3.05814 3.06587 3.06991 3.07331 3.07711 3.08734 3.09378 3.11229 3.11471 3.11937 3.12926 3.13834 3.14154 3.14480 3.15246 3.15719 3.16799 3.17683 3.18182 3.18367 3.19103 3.19253 3.19522 3.20408 3.20860 3.21914 3.22852 3.23634 3.24153 3.25133 3.25924 3.26342 3.27329 3.28181 3.28335 3.29130 3.29440 3.30626 3.31050 3.31562 3.32463 3.33590 3.34129 3.34222 3.35235 3.36156 3.37331 3.37458 3.38335 3.38429 3.39036 3.39260 3.39954 3.40685 3.41059 3.41293 3.41893 3.42904 3.43295 3.43894 3.44181 3.44946 3.45832 3.46358 3.46790 3.47191 3.47730 3.48415 3.48780 3.49225 3.50745 3.51452 3.52029 3.53238 3.54136 3.54586 3.54994 3.57437 3.58457 3.59011 3.59416 3.60738 3.61136 3.61961 3.62166 3.63657 3.63788 3.64217 3.65144 3.65978 3.67023 3.67168 3.68326 3.68369 3.69316 3.70453 3.71535 3.71963 3.72366 3.73202 3.73880 3.74275 3.74614 3.75979 3.76947 3.78057 3.78715 3.80009 3.80181 3.80866 3.82754 3.83276 3.85447 3.86761 3.87291 3.88044 3.89131 3.90457 3.91443 3.93603 3.93986 3.95492 3.97889 3.99806 4.01037 4.02293 4.03197 4.05600 4.06767 4.07339 4.08693 4.09777 4.11669 4.11920 4.12848 4.14361 4.14894 4.15523 4.15652 4.15801 4.16990 4.18475 4.20047 4.20771 4.21559 4.21663 4.24019 4.24483 4.25439 4.25889 4.26445 4.27417 4.27690 4.28188 4.28467 4.29387 4.31169 4.31841 4.32237 4.33381 4.33810 4.34628 4.35416 4.36083 4.36197 4.36662 4.37334 4.37778 4.38550 4.38960 4.41389 4.41990 4.44615 4.45007 4.46221 4.46881 4.47578 4.47756 4.48351 4.50198 4.50782 4.53293 4.55848 4.56405 4.57071 4.57387 4.57902 4.58309 4.60751 4.61762 4.61851 4.63168 4.64434 4.65500 4.66052 4.66268 4.66702 4.67566 4.68299 4.68449 4.69421 4.70043 4.70892 4.71410 4.71490 4.72282 4.73508 4.74435 4.75301 4.75494 4.76010 4.76246 4.76447 4.76636 4.77974 4.78051 4.78300 4.78828 4.79660 4.80488 4.81020 4.81830 4.84993 4.87564 4.88285 4.89875 4.90553 4.91749 4.92247 4.93157 4.94324 4.95061 4.95532 4.96231 4.96733 4.97912 5.00152 5.01593 5.03093 5.07148 5.09498 5.11576 5.12887 5.13369 5.13694 5.15970 5.16292 5.18352 5.18497 5.20158 5.24490 5.24943 5.26501 5.27423 5.27832 5.28330 5.29553 5.30488 5.31288 5.33278 5.34990 5.35726 5.36706 5.38333 5.41820 5.47192 5.48098 5.51321 5.54870 5.56669 5.57938 5.58649 5.59993 5.62425 5.64000 5.65159 5.65981 5.68281 5.70493 5.72759 5.79544 5.80023 5.83553 5.85929 5.86781 5.88554 5.90279 5.91093 5.92289 5.92862 5.95970 5.98916 6.08332 6.09257 6.10466 6.11743 6.26533 6.27216 6.29386 6.31440 6.36017 6.39708 6.41333 6.42334 6.43846 6.46933 6.47701 6.48317 6.50138 6.50377 6.51470 6.52372 6.52681 6.57387 6.58251 6.58666 6.58855 6.59627 6.60617 6.61566 6.62015 6.62077 6.62142 6.63459 6.64056 6.65926 6.66005 6.66908 6.67492 6.71199 6.71775 6.72486 6.72578 6.73061 6.73762 6.73965 6.75024 6.75173 6.75777 6.76241 6.77595 6.78749 6.82528 6.82852 6.83159 6.84291 6.84825 6.86284 6.87683 6.87844 6.89293 6.90226 6.91260 6.91511 6.93219 6.93751 6.95583 6.98278 7.04054 7.07164 7.09386 7.09774 7.11152 7.11372 7.13411 7.14725 7.15057 7.16283 7.17513 7.18278 7.22930 7.24339 7.24543 7.25157 7.26433 7.26653 7.27114 7.27830 7.27963 7.28364 7.29831 7.30703 7.31058 7.32448 7.32719 7.33115 7.33643 7.33864 7.34679 7.34824 7.35828 7.36493 7.37980 7.39989 7.40546 7.41085 7.43196 7.44752 7.44844 7.46450 7.46754 7.48985 7.50521 7.51324 7.51618 7.51703 7.52250 7.53003 7.56537 7.57631 7.57796 7.58354 7.59776 7.59895 7.60578 7.60927 7.61047 7.64634 7.65360 7.66558 7.67169 7.67916 7.69333 7.71261 7.72626 7.73518 7.74560 7.74716 7.75369 7.82763 7.84609 7.84850 7.87223 7.91491 7.93920 7.94189 7.95062 7.96330 7.96374 7.96628 7.98640 7.98940 8.03225 8.05541 8.08487 8.09335 8.09926 8.10411 8.13435 8.18233 8.19814 8.20759 8.26222 8.28084 8.29865 8.32234 8.32327 8.33101 8.34646 8.40021 8.40295 8.41471 8.44519 8.48048 8.51562 8.53287 8.54183 8.68961 8.85570 8.91984 8.97801 8.99183 9.08924 9.11715 9.35778 9.37169 9.37751 10.08794 10.32990 10.39330 10.57809 10.69122 10.76629 10.83573 11.07151 11.26394 11.40540 11.46437 14.39855 14.40952 14.44467 14.44661 14.48946 14.50417 14.62258 14.65054 14.66554 14.83763 14.86100 15.03193 15.07210 15.09013 15.11367 19.28251 19.29159 19.30673 19.32479 19.34090 19.34324 19.34576 19.34962 19.35023 19.35858 19.36442 19.36648 19.36921 19.38057 19.38383 19.38863 19.39283 19.39345 19.44406 19.45233 19.45673 19.48616 19.49157 19.49788 19.61472 19.73275 19.74804 19.75388 19.84047 19.85648 23.97873 24.09598 24.15586 24.41192 24.92159 24.93422 24.96575 24.99385 24.99889 25.01988 25.10288 25.19747 25.35194 25.36307 25.38052 25.40964 25.42755 25.44371 25.78514 25.79041 25.80864 26.23345 27.10282 28.40869 36.11271 36.18034 50.29654 50.42478 50.45247 66.95627 67.02447 67.02694 67.02826 67.04445 67.04492 216.10691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.545425 -0.599003 -0.500142 -0.526289 -0.465843 -0.586409 -0.572827 -0.755027 -0.873956 -0.806719 -0.885853 -0.794745 0.670747 -0.462242 0.261625 0.122794 -0.347478 -0.709344 0.573892 0.257481 1.414223 -0.218144 -0.377323 -0.021014 1.568210 1.188130 1.380141 1.125033 -0.102160 -0.009173 -0.273679 -0.326995 0.024419 0.171429 0.192343 0.168077 0.171247 0.170430 0.163775 0.340116 0.283352 0.172963 0.174120 0.165240 -0.00000 -5.5844 -3.0782 -1.1441 6.4784 -122.3059 -203.4355 -197.9056 23.3436 -5.2082 5.6862 52.2431 -28.8865 -23.3566 23.3436 -5.2082 5.6862 -1067.3049 -16.2441 3.5762 -6.4180 -49.4275 -65.7176 70.7159 -19.7663 9.3783 -35.8431 -26904.0053 -2328.2146 -1750.0038 1748.9225 -30.6251 -121.3883 38.2960 -96.4781 42.3004 -6243.3758 -5665.7090 -695.3275 28.9299 7.3139 -45.9614 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Flufenoxuron CONF29water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2202.0246856 RMSD=6.347e-09 Dipole=-2.1792032,0.6793108,1.1340252 Quadrupole=38.4772218,-23.8541212,-14.6231005,-16.3082866,-8.4579995,-0.7890515 PG=C01 [X(C21H11Cl1F6N2O3)] 0 3.8294134106 0.6618363788 -2.5138572636 0 -1.3196150909 -2.4486173393 -1.9231277176 0 8.5352354623 0.4022053192 1.6212014794 0 8.172959152 1.9588484569 0.1460570489 0 7.1767981184 2.0340591989 2.0746248458 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