Gaussian 16 GINC-FRESNEDILLAS MLEIFERM Optimization CONF6 gas EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 79 79 494 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C12H10Cl2F3NO)] C1[X(C12H10Cl2F3NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 302.0357096 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1757,-.3824,2.0467;3.1886,-.3249,1.6086;3.0161,-.0527,.2569;4.2355,.1998,-.5806;1.7545,.018,-.3069;.6245,-.1805,.4924;.799,-.4505,1.8488;-.0493,-.5973,2.5019;2.0704,-.5238,2.3939;3.9627,.2696,-1.8837;5.1476,-.7654,-.4143;4.823,1.3515,-.2356;2.1814,-.7341,3.4489;1.6431,.2284,-1.357;-2.953,.3049,-2.2681;-2.5622,.4618,-1.265;-3.0437,2.1144,-.7557;-2.9554,-.5947,-.2503;-1.8232,-.5187,.7694;-2.0381,.2183,1.551;-1.6521,-1.4824,1.2472;-.6761,-.121,-.0293;-1.0394,.426,-1.2344;-.3226,.8306,-2.1099;-4.3434,-.4762,.336;-2.8805,-1.5561,-.7701;-4.4737,.4546,.8824;-4.6374,-1.8169,1.4856;-5.1057,-.5346,-.439; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734573/Gau-2889.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734573/" chk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF6 gas 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.0815 1.3895 1.3808 1.5007 1.3837 1.3332 1.3385 1.3381 1.3983 1.0767 1.394 1.4026 1.0806 1.3854 1.0814 1.0879 1.795 1.5168 1.5235 1.5255 1.5113 1.0956 1.0956 1.0892 1.4532 1.3724 1.2017 1.0872 1.7903 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 121.1808 120.071 118.7482 118.3596 121.3042 120.3183 112.8336 111.2848 110.9575 107.3752 107.2691 106.8259 119.7758 120.1165 120.1074 118.8574 122.0546 119.0876 121.0768 120.5288 118.3915 120.7844 119.9869 119.2278 107.3404 115.0399 111.9778 112.4494 106.5006 103.2573 102.711 116.3006 106.0272 114.7318 108.0613 108.4032 111.3962 111.4521 103.425 108.2402 111.2751 111.0497 121.063 126.0837 112.4991 106.9552 125.005 128.0288 111.8494 109.9524 111.2639 107.3828 108.644 107.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 24 -1.7027 179.8321 178.3178 -0.1474 179.8466 0.1936 -0.1736 -179.8267 171.4983 50.7165 -68.0915 -10.0209 -130.8027 110.3893 0.3155 -179.8902 -178.1198 1.6745 -0.1617 -179.9347 -179.9561 0.271 179.213 -0.1537 -1.0072 179.6261 171.0005 -16.3602 -8.7719 163.8674 0.3253 179.981 -179.0581 0.5975 154.383 -79.468 41.0876 -82.3214 43.8277 164.3832 32.0768 158.2258 -81.2186 -146.3155 34.8134 96.6351 -82.236 -21.9828 159.1462 88.6988 -150.2933 -30.9167 -38.4567 82.5512 -158.0722 -159.5082 -38.5003 80.8763 -61.7404 179.0507 59.9703 58.1198 -61.0891 179.8306 178.9836 59.7747 -59.3057 -167.9622 18.4723 72.3391 -101.2263 -48.3092 138.1253 -171.0291 7.797 2.1489 -179.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 513 A 494 A 798 513 1709.7065027568 29 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= 494 RedAO= T EigKep= 1.17D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 7.66D-07 NBFU= 492 Berny optimization. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00355 0.00567 0.00648 0.00890 0.01181 0.01787 0.02003 0.02079 0.02145 0.02209 0.02227 0.02271 0.02293 0.02319 0.02379 0.03387 0.03829 0.04405 0.04736 0.05306 0.05659 0.05798 0.06022 0.07266 0.08267 0.08325 0.09467 0.10676 0.11544 0.12369 0.15379 0.15611 0.15959 0.15998 0.16010 0.16024 0.16724 0.19955 0.21403 0.21979 0.22287 0.22815 0.22993 0.23462 0.24070 0.24536 0.24932 0.25046 0.25075 0.25254 0.26042 0.28328 0.29665 0.30390 0.31859 0.33264 0.34173 0.34305 0.34928 0.34943 0.35053 0.35570 0.35804 0.35833 0.35955 0.36376 0.37071 0.41478 0.42869 0.44081 0.46813 0.47388 0.48181 0.48375 0.49881 0.52027 0.56018 0.56613 0.58000 1.04637 -5.05635549e-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 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 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 2.04466 2.63422 2.62688 2.84713 2.62873 2.55207 2.55868 2.56454 2.64978 2.03733 2.65046 2.67206 2.04410 2.62934 2.04741 2.05241 3.45999 2.88648 2.89750 2.90156 2.86726 2.07171 2.07082 2.05877 2.77475 2.61540 2.28575 2.05441 3.43951 2.05738 2.10082 2.11117 2.07116 2.08501 2.12322 2.07421 1.96281 1.95460 1.94656 1.87097 1.86318 1.85961 2.08404 2.09920 2.09994 2.07963 2.11996 2.08352 2.10473 2.10236 2.07607 2.10595 2.09388 2.08335 1.84745 2.01655 1.94814 1.97255 1.87177 1.80467 1.79121 2.02858 1.84495 2.01064 1.88468 1.89228 1.93731 1.95424 1.80163 1.89974 1.93706 1.93304 2.12179 2.19573 1.96159 1.86508 2.18494 2.23315 1.95464 1.92605 1.94469 1.86218 1.90999 1.86222 -0.04847 3.13517 3.10125 0.00170 -3.13639 0.00715 -0.00297 3.14057 2.64558 0.53725 -1.54507 -0.53687 -2.64520 1.55566 -0.00071 3.14000 -3.10051 0.04020 0.00096 -3.12755 -3.13975 0.01493 3.13108 -0.00225 -0.02332 3.12654 2.86920 -0.37693 -0.25928 2.77778 0.00329 -3.14023 -3.13017 0.00949 2.70006 -1.37278 0.72679 -1.45147 0.75888 2.85844 0.56639 2.77674 -1.40688 -2.55883 0.58830 1.70834 -1.42772 -0.38011 2.76702 1.52548 -2.63070 -0.55086 -0.69634 1.43066 -2.77268 -2.81389 -0.68688 1.39296 -1.12713 3.08426 1.01879 0.96868 -1.10311 3.11460 3.08210 1.01031 -1.05516 -2.89576 0.33749 1.31091 -1.73903 -0.80131 2.43194 -3.01982 0.11603 0.02547 -3.12186 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00009 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00003 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0.00003 -0.00000 0.00002 0.00009 0.00011 0.00011 0.00007 0.00008 0.00009 0.00003 0.00005 0.00005 -0.00017 -0.00011 -0.00012 -0.00006 -0.00009 -0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00010 0.00007 0.00004 0.00012 0.00008 0.00006 0.00012 0.00008 0.00005 0.00023 -0.00010 0.00022 -0.00011 0.00022 -0.00011 -0.00022 -0.00028 0.00012 0.00006 2.04466 2.63421 2.62688 2.84713 2.62873 2.55204 2.55870 2.56454 2.64978 2.03732 2.65046 2.67206 2.04410 2.62933 2.04741 2.05240 3.46007 2.88646 2.89749 2.90157 2.86728 2.07171 2.07082 2.05877 2.77475 2.61540 2.28576 2.05441 3.43943 2.05738 2.10082 2.11118 2.07115 2.08501 2.12323 2.07419 1.96277 1.95459 1.94654 1.87102 1.86315 1.85965 2.08403 2.09921 2.09994 2.07963 2.11998 2.08350 2.10472 2.10236 2.07608 2.10596 2.09388 2.08335 1.84740 2.01660 1.94817 1.97253 1.87174 1.80467 1.79120 2.02860 1.84493 2.01065 1.88467 1.89228 1.93731 1.95423 1.80164 1.89974 1.93708 1.93303 2.12178 2.19576 1.96159 1.86508 2.18493 2.23316 1.95462 1.92607 1.94467 1.86221 1.90997 1.86224 -0.04849 3.13517 3.10121 0.00168 -3.13639 0.00713 -0.00295 3.14057 2.64548 0.53712 -1.54525 -0.53700 -2.64535 1.55546 -0.00074 3.13998 -3.10051 0.04020 0.00102 -3.12755 -3.13970 0.01493 3.13104 -0.00230 -0.02331 3.12654 2.86903 -0.37672 -0.25951 2.77793 0.00330 -3.14021 -3.13017 0.00951 2.70015 -1.37267 0.72690 -1.45140 0.75896 2.85853 0.56642 2.77679 -1.40683 -2.55900 0.58819 1.70822 -1.42778 -0.38020 2.76699 1.52554 -2.63065 -0.55082 -0.69631 1.43069 -2.77267 -2.81386 -0.68686 1.39297 -1.12703 3.08433 1.01883 0.96880 -1.10303 3.11465 3.08222 1.01039 -1.05511 -2.89553 0.33738 1.31113 -1.73914 -0.80109 2.43182 -3.02005 0.11575 0.02559 -3.12180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000523 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.711473e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.082 1.394 1.3901 1.5066 1.3911 1.3505 1.354 1.3571 1.4022 1.0781 1.4026 1.414 1.0817 1.3914 1.0834 1.0861 1.8309 1.5275 1.5333 1.5354 1.5173 1.0963 1.0958 1.0895 1.4683 1.384 1.2096 1.0871 1.8201 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.3683 120.9611 118.6689 119.4621 121.6513 118.8437 112.4607 111.9905 111.5298 107.1988 106.7524 106.5475 119.4069 120.2751 120.3179 119.1543 121.4648 119.3768 120.5923 120.4561 118.95 120.6622 119.9707 119.367 105.8508 115.54 111.6201 113.0186 107.2444 103.3999 102.6287 116.2292 105.7079 115.2014 107.9844 108.4195 111.0 111.9699 103.2258 108.8468 110.9855 110.7548 121.5695 125.8059 112.3907 106.8615 125.1876 127.95 111.9929 110.3544 111.4227 106.6952 109.4346 106.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 -2.777 179.6319 177.6883 0.0972 -179.702 0.4095 -0.1702 179.9413 151.5805 30.7824 -88.5262 -30.7605 -151.5586 89.1328 -0.0408 179.9086 -177.6463 2.303 0.0551 -179.1954 -179.8943 0.8553 179.3976 -0.1288 -1.3361 179.1375 164.3932 -21.5963 -14.8557 159.1549 0.1888 -179.9221 -179.3453 0.5438 154.7021 -78.6544 41.6418 -83.1632 43.4804 163.7765 32.4519 159.0955 -80.6084 -146.6103 33.7071 97.8806 -81.802 -21.7787 158.5387 87.4035 -150.7279 -31.5618 -39.8976 81.971 -158.8629 -161.224 -39.3554 79.8107 -64.58 176.7152 58.3722 55.5012 -63.2036 178.4534 176.5915 57.8867 -60.4564 -165.9148 19.3365 75.1099 -99.6388 -45.9116 139.3397 -173.023 6.648 1.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0336901127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1757,-.3824,2.0467;3.1886,-.3249,1.6086;3.0161,-.0527,.2569;4.2355,.1998,-.5806;1.7545,.018,-.3069;.6245,-.1805,.4924;.799,-.4505,1.8488;-.0493,-.5973,2.5019;2.0704,-.5238,2.3939;3.9627,.2696,-1.8837;5.1476,-.7655,-.4143;4.823,1.3515,-.2356;2.1814,-.7341,3.4489;1.6431,.2284,-1.357;-2.953,.3049,-2.2681;-2.5622,.4618,-1.265;-3.0437,2.1144,-.7557;-2.9554,-.5947,-.2503;-1.8232,-.5187,.7694;-2.0381,.2183,1.551;-1.6521,-1.4824,1.2472;-.6761,-.121,-.0293;-1.0394,.426,-1.2344;-.3226,.8306,-2.1099;-4.3433,-.4762,.336;-2.8804,-1.5562,-.7701;-4.4737,.4546,.8824;-4.6374,-1.8169,1.4856;-5.1057,-.5346,-.439; 0.000000 1.081531 0.000000 2.157936 1.389542 0.000000 2.691721 2.482735 1.500702 0.000000 3.400345 2.417327 1.383702 2.502640 0.000000 3.881718 2.800208 2.406546 3.786151 1.398273 0.000000 3.383267 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4.212743 1.087911 0.000000 8.136756 7.097946 6.514796 7.528734 5.255338 4.503322 5.303534 5.189505 6.560026 7.332428 8.689495 7.920613 7.286512 5.087623 2.360035 1.795032 0.000000 7.495001 6.424746 6.017523 7.242223 4.749966 3.679579 4.303776 4.002497 5.679477 7.160697 8.106552 8.018195 6.331680 4.800919 2.209275 1.516754 2.757181 0.000000 6.134984 5.085307 4.888673 6.248742 3.774477 2.486494 2.836513 2.480861 4.219017 6.413817 7.074970 6.977069 4.823201 4.134609 3.343779 2.376153 3.278418 1.525548 0.000000 6.262466 5.255172 5.224309 6.625871 4.228016 2.893005 2.929995 2.350448 4.259273 6.914451 7.514342 7.179865 4.723663 4.691268 3.928148 2.874736 3.150733 2.178777 1.095580 0.000000 5.984427 4.990284 4.981672 6.390197 4.033795 2.729048 2.726653 2.219621 4.011430 6.663177 7.036430 7.221934 4.483659 4.535093 4.152586 3.304441 4.345629 2.174639 1.089202 1.770218 0.000000 5.283782 4.202382 3.703923 4.952827 2.450355 1.402609 2.410715 2.650762 3.684789 5.010967 5.871925 5.696538 4.542985 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4.230766 1.086090 0.000000 8.264264 7.220072 6.654111 7.668383 5.385200 4.597022 5.372412 5.213182 6.649477 7.663973 8.914436 7.789344 7.363166 5.235324 2.370288 1.830950 0.000000 7.533898 6.461757 6.028114 7.225488 4.749684 3.705647 4.360462 4.073830 5.735250 7.147242 8.262826 7.823170 6.403132 4.780621 2.223336 1.527462 2.805835 0.000000 6.184442 5.130234 4.915272 6.261234 3.791151 2.515815 2.888636 2.538827 4.272681 6.428540 7.213077 6.877927 4.886739 4.139445 3.360898 2.390866 3.336969 1.535439 0.000000 6.354082 5.336284 5.297366 6.696849 4.286068 2.937727 2.980719 2.375032 4.328685 7.030775 7.648380 7.167340 4.794812 4.743167 3.926522 2.871793 3.185390 2.182749 1.095833 0.000000 6.011134 5.012278 4.970202 6.360323 4.013838 2.741117 2.789328 2.332241 4.064038 6.560831 7.149469 7.141223 4.559978 4.496037 4.179962 3.324795 4.404919 2.190005 1.089452 1.777380 0.000000 5.306870 4.224927 3.717124 4.951900 2.456705 1.413994 2.431523 2.663882 3.709502 5.058430 6.013534 5.519886 4.572026 2.698637 3.234004 2.344682 3.403720 2.354829 1.468337 2.123527 2.115816 0.000000 6.235562 5.174116 4.368115 5.319640 2.988234 2.490924 3.714291 4.006330 4.895532 5.161350 6.527555 5.728420 5.826067 2.712412 2.181222 1.533291 2.714377 2.402008 2.370593 2.970743 3.213305 1.384012 0.000000 6.251606 5.258110 4.206803 4.845591 2.889647 2.963884 4.319464 4.833120 5.288787 4.511380 6.133357 5.114792 6.304420 2.233006 2.693600 2.439571 3.351426 3.549318 3.544460 4.102733 4.317987 2.331854 1.209568 0.000000 8.761896 7.706396 7.411328 8.669112 6.177419 5.025193 5.436698 4.900380 6.817419 8.649187 9.686739 9.227962 7.332773 6.266576 3.065487 2.585323 3.139292 1.517289 2.577543 2.720830 3.036685 3.731773 3.793399 4.916114 0.000000 7.687607 6.635610 6.127388 7.243767 4.862473 3.973533 4.706404 4.529485 6.010739 7.016878 8.214920 7.983670 6.713771 4.806702 2.404999 2.107541 3.717737 1.096300 2.144508 3.048211 2.384152 2.736175 2.752350 3.757301 2.134296 0.000000 8.856693 7.815940 7.606847 8.902971 6.417307 5.204930 5.490879 4.864165 6.856470 9.006130 9.948034 9.336910 7.302972 6.576956 3.538146 2.909497 2.804644 2.172445 2.829668 2.538988 3.434329 3.979055 4.074895 5.184903 1.087147 3.057434 0.000000 9.064738 8.078022 8.011974 9.359537 6.934396 5.688855 5.765860 5.050727 7.039935 9.414307 10.198946 10.086972 7.361173 7.200752 4.661682 4.176272 4.886797 2.745197 3.250829 3.402610 3.081570 4.640563 5.101031 6.275112 1.820111 2.888018 2.373097 0.000000 9.667296 8.599325 8.188130 9.361227 6.893173 5.853127 6.404296 5.938294 7.789528 9.213865 10.420101 9.907598 8.356769 6.838858 2.949806 2.855931 3.383955 2.166603 3.517208 3.749587 3.988573 4.490404 4.267972 5.265687 1.088717 2.486586 1.776184 2.374190 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1231,2.1312,.9607;-3.1543,1.6915,.7641;-3.0552,.4841,.0746;-4.3109,-.2373,-.3407;-1.8233,-.1012,-.1992;-.6487,.5358,.2261;-.7432,1.7507,.9205;.1473,2.2571,1.2677;-1.9862,2.3187,1.182;-4.1332,-.9849,-1.4513;-5.328,.6199,-.5936;-4.7468,-1.0783,.6312;-2.0387,3.2584,1.7187;-1.7725,-1.0365,-.7329;2.7297,-2.226,-1.1081;2.4191,-1.4864,-.3759;2.9446,-2.142,1.2509;2.9066,-.0616,-.6314;1.8506,.7888,.0894;2.1139,.9313,1.1436;1.7258,1.7653,-.3772;.6269,-.0117,-.0433;.8936,-1.3381,-.3349;.101,-2.2328,-.5205;4.3449,.2338,-.249;2.7942,.1017,-1.7096;4.5073,.1471,.8224;4.7846,1.9393,-.7083;5.0384,-.4204,-.7747; 0.6033685 0.1371653 0.1219078 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= 503 503 503 503 503 MxSgAt= 29 MxSgA2= 29. 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= 494 RedAO= T EigKep= 1.32D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 9.80D-07 NBFU= 492 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= 503 503 503 503 503 MxSgAt= 29 MxSgA2= 29. 1 1.51351528e+00 1.19816502e+00 4.54024258e-02 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 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 0.001521472 0.000179482 -0.001079903 0.005301848 -0.000423163 0.002991238 -0.001112993 -0.000386381 0.001017533 -0.011576060 -0.002672825 0.004393787 0.000167154 0.001145326 -0.006680514 0.002105655 -0.000203600 0.000852847 -0.003591557 -0.000996760 0.005322723 -0.000494004 0.000003912 -0.000102113 0.000075333 -0.000931311 0.005239937 -0.002683814 0.000625674 -0.014060952 0.011498570 -0.011178191 0.001884832 0.008202388 0.014271939 0.003973227 0.000234045 -0.000323620 0.001493921 -0.000056371 0.000326678 -0.000552978 0.000686548 0.001108353 0.000415978 -0.001434021 -0.006301029 -0.005447634 -0.004341873 0.013310044 0.001347972 -0.002338272 -0.003513131 -0.000859077 -0.002810172 -0.003775719 0.006611830 -0.000199793 0.000853773 -0.000048138 0.000184771 -0.000336538 0.000087445 0.002434363 -0.001275231 0.002056336 -0.005213922 -0.001283045 0.000121920 0.008912737 0.004778126 -0.011413633 -0.001738265 0.006146524 -0.004711179 0.000061833 -0.000587776 -0.000205408 0.000294214 -0.000111502 0.000751998 -0.003577130 -0.007859079 0.006983211 -0.000512686 -0.000590930 -0.000385206 0.014271939 0.004671973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1813.57023009970 -1813.57023350591 -0.000003406213 -1813.57023349749 0.000000008420 -1813.57023354413 -0.000000046638 -1813.57023354709 -0.000000002964 -1813.57023354799 -0.000000000891 -1813.57023354827 -0.000000000282 -1813.57023354812 0.000000000147 -1813.57023354814 -0.000000000021 -1813.57023355 9 1.808136672183e+03 -7.671137432907e+03 2.355024412668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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) PT28327.500S Wed Feb 8 23:40:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.143241 0.301355 -1.019323 0.891415 -0.266884 -0.166039 0.801159 0.133315 -0.756928 -0.136715 -0.079514 -0.060014 0.134171 0.184633 0.231199 -0.351404 -0.000536 0.287717 -0.631499 0.201374 0.204110 0.222798 0.075994 -0.307250 -0.816453 0.189428 0.226432 0.159577 0.204641 -0.00000 -101.56861 -101.56341 -24.71698 -24.71662 -24.71203 -19.12844 -14.39305 -10.43484 -10.31115 -10.27467 -10.26204 -10.25470 -10.24963 -10.23800 -10.21978 -10.20872 -10.20618 -10.20424 -10.20417 -9.48300 -9.47774 -7.24772 -7.24234 -7.23764 -7.23757 -7.23251 -7.23237 -1.32144 -1.23540 -1.23044 -1.08398 -1.00105 -0.91276 -0.88907 -0.87572 -0.82409 -0.80434 -0.77736 -0.74937 -0.71826 -0.71415 -0.66509 -0.64963 -0.62041 -0.61270 -0.59957 -0.59444 -0.56407 -0.54276 -0.53515 -0.52562 -0.50962 -0.49626 -0.48581 -0.47861 -0.47399 -0.47202 -0.46230 -0.45866 -0.45192 -0.44200 -0.43740 -0.43384 -0.42855 -0.42475 -0.41849 -0.40442 -0.39984 -0.39662 -0.38585 -0.37984 -0.34159 -0.33396 -0.33035 -0.32641 -0.32110 -0.29167 -0.28633 -0.25710 -0.06779 -0.05053 -0.02861 -0.02163 -0.01319 -0.00250 0.00492 0.01322 0.01536 0.02184 0.02990 0.03918 0.04107 0.04202 0.04686 0.05290 0.06218 0.06348 0.06691 0.07086 0.07670 0.07807 0.08404 0.08495 0.09110 0.09449 0.09735 0.10154 0.10321 0.11009 0.11078 0.11721 0.12179 0.12215 0.12855 0.13183 0.13605 0.13834 0.13899 0.14399 0.14633 0.15042 0.15225 0.15599 0.16010 0.16694 0.16843 0.17410 0.17824 0.18222 0.18332 0.18803 0.19295 0.19501 0.19900 0.20404 0.20560 0.20987 0.21369 0.21480 0.21808 0.22359 0.22510 0.23030 0.23129 0.23519 0.23815 0.24362 0.24897 0.25312 0.25682 0.26524 0.26686 0.26827 0.27353 0.27862 0.28372 0.28874 0.29342 0.29673 0.29882 0.31052 0.31153 0.31580 0.32708 0.33248 0.33537 0.33812 0.35290 0.35695 0.36020 0.36690 0.36983 0.37750 0.38131 0.38625 0.39095 0.40012 0.40664 0.41098 0.41545 0.42089 0.43035 0.43655 0.44105 0.44590 0.45761 0.45999 0.46341 0.46844 0.47281 0.48122 0.48701 0.49253 0.49312 0.50647 0.52047 0.52100 0.53100 0.53227 0.54062 0.54879 0.55476 0.56517 0.57082 0.58473 0.59407 0.60176 0.60683 0.61615 0.62149 0.62613 0.63461 0.63901 0.64902 0.65627 0.66245 0.66809 0.66817 0.67746 0.69107 0.69854 0.70520 0.71119 0.71358 0.72026 0.73220 0.73864 0.74319 0.75183 0.75271 0.76877 0.79116 0.79927 0.82382 0.82719 0.83658 0.85260 0.86280 0.86882 0.87561 0.88172 0.88895 0.89299 0.90293 0.91071 0.91787 0.93202 0.93777 0.94534 0.95129 0.95223 0.97824 0.99591 0.99775 1.00917 1.01702 1.02504 1.03651 1.04126 1.05828 1.06255 1.07295 1.08040 1.09306 1.10145 1.12183 1.13608 1.14277 1.14955 1.16906 1.19303 1.20285 1.22344 1.24788 1.27253 1.29817 1.31052 1.32727 1.33806 1.35110 1.36610 1.39642 1.40897 1.41715 1.42272 1.42734 1.43388 1.44717 1.45223 1.46379 1.47973 1.48460 1.49009 1.50466 1.50709 1.52279 1.52367 1.52578 1.53583 1.54616 1.55195 1.55445 1.56382 1.57400 1.58189 1.58688 1.61006 1.62412 1.63027 1.63905 1.64768 1.66440 1.68193 1.69510 1.70433 1.71029 1.71968 1.72968 1.74406 1.75970 1.76602 1.77387 1.80173 1.80304 1.81020 1.81981 1.84581 1.86399 1.86750 1.89465 1.90912 1.91593 1.93895 1.95009 1.95705 1.96804 1.98374 1.99396 2.00276 2.01511 2.04764 2.05468 2.07178 2.07493 2.09928 2.11061 2.12133 2.15133 2.16353 2.17170 2.17979 2.19525 2.21974 2.22761 2.27289 2.28421 2.30578 2.31007 2.32790 2.33980 2.35708 2.37440 2.38776 2.39623 2.41713 2.43861 2.45299 2.46382 2.47335 2.48415 2.49804 2.51337 2.56823 2.58176 2.59996 2.62935 2.64093 2.65917 2.66992 2.69017 2.70109 2.72157 2.73563 2.74482 2.75015 2.77668 2.77859 2.78626 2.80170 2.82345 2.83397 2.84614 2.86938 2.88012 2.88189 2.90285 2.90908 2.91704 2.93409 2.94873 2.97632 3.01257 3.03182 3.05262 3.06978 3.07579 3.09886 3.13477 3.19231 3.22267 3.29646 3.33773 3.35138 3.37078 3.38064 3.47156 3.49240 3.50381 3.51273 3.57733 3.60619 3.67296 3.70001 3.71701 3.73471 3.74849 3.75782 3.76838 3.76888 3.78296 3.78960 3.87667 3.91300 3.92282 3.92688 3.96173 3.96984 4.00056 4.01833 4.04119 4.10737 4.15286 4.16491 4.17537 4.18625 4.21466 4.26773 4.69406 4.83254 4.86043 4.90935 4.93746 5.05969 5.09312 5.27677 5.77765 6.32561 6.34653 6.36452 6.38820 6.39649 6.41139 6.46412 6.72805 6.74575 9.75884 9.79535 23.49825 23.62767 23.74683 23.79012 23.80640 23.86564 23.87543 23.92832 23.93623 24.04499 24.07413 24.16470 25.88614 25.97449 26.01793 26.04704 26.47293 26.62789 35.56175 50.02335 66.75528 66.76802 66.81736 215.75414 215.79935 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.147589 -0.117746 -0.598150 0.752115 -0.113186 -0.214573 0.707225 0.132957 -0.632490 -0.110361 -0.118666 -0.066686 0.136539 0.178551 0.228708 -0.279967 -0.017861 0.322347 -0.692752 0.195113 0.205619 0.237733 0.046418 -0.300930 -0.789257 0.190916 0.226003 0.137687 0.207106 -0.00000 1.47061457e+00 1.27370720e+00 1.20111684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7379 3.2374 0.3053 4.9544 -134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856 -5.7559 -0.1898 5.9457 -11.8033 -5.4270 6.3856 3.7082 13.6733 -10.8238 -34.8270 -22.8207 7.7502 -7.8386 -4.3000 7.0957 5.3621 -8245.5615 -1679.4102 -555.3918 -208.6555 -5.5334 23.9395 22.8143 49.1158 -9.8614 -1609.0207 -1391.7073 -353.0329 78.4338 -21.5045 -5.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1813.5702335 4.62E-9 5.2E-6 -2.9772914,-2.3831115,5.3604029,-2.4302925,9.6828291,3.669179 C01 [X(C12H10Cl2F3N1O1)] -1.3728218 -0.7958318 1.132023 0.000000757 0.000001301 -0.000001067 -0.000000063 -0.000000004 -0.000002601 0.000006911 -0.000003136 0.000004714 -0.000003235 -0.000003554 -0.000000170 -0.000001373 0.000002473 -0.000007865 0.000003462 -0.000010259 -0.000002349 0.000001503 0.000003523 0.000000140 -0.000001472 0.000000545 -0.000000656 -0.000002387 0.000003167 -0.000003759 -0.000005133 0.000005348 0.000003949 0.000007546 -0.000010098 0.000009180 -0.000005056 0.000004332 -0.000004722 -0.000000005 0.000000700 -0.000000545 0.000000338 -0.000001368 0.000005375 -0.000000475 0.000002918 0.000001775 0.000005452 -0.000015681 -0.000005663 0.000001045 0.000005649 -0.000000509 0.000002236 0.000006018 -0.000000933 0.000000396 0.000002358 -0.000001086 -0.000000469 -0.000000786 -0.000001823 0.000000311 0.000000158 -0.000000997 -0.000001668 0.000014463 0.000005427 -0.000001241 -0.000006619 0.000002125 -0.000002782 0.000001378 -0.000000776 -0.000008014 -0.000019320 0.000014234 0.000000604 0.000000481 -0.000000162 0.000000730 0.000001727 -0.000002933 0.000001579 0.000012795 -0.000007538 0.000000502 0.000001490 -0.000000769 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; Gaussian 16 GINC-FRESNEDILLAS MLEIFERM Optimization CONF6 gas EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; Optimization CONF6 gas 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/gas/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.082 1.394 1.3901 1.5066 1.3911 1.3505 1.354 1.3571 1.4022 1.0781 1.4026 1.414 1.0817 1.3914 1.0834 1.0861 1.8309 1.5275 1.5333 1.5354 1.5173 1.0963 1.0958 1.0895 1.4683 1.384 1.2096 1.0871 1.8201 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.3683 120.9611 118.6689 119.4621 121.6513 118.8437 112.4607 111.9905 111.5298 107.1988 106.7524 106.5475 119.4069 120.2751 120.3179 119.1543 121.4648 119.3768 120.5923 120.4561 118.95 120.6622 119.9707 119.367 105.8508 115.54 111.6201 113.0186 107.2444 103.3999 102.6287 116.2292 105.7079 115.2014 107.9844 108.4195 111.0 111.9699 103.2258 108.8468 110.9855 110.7548 121.5695 125.8059 112.3907 106.8615 125.1876 127.95 111.9929 110.3544 111.4227 106.6952 109.4346 106.6971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 24 -2.777 179.6319 177.6883 0.0972 -179.702 0.4095 -0.1702 179.9413 151.5805 30.7824 -88.5262 -30.7605 -151.5586 89.1328 -0.0408 179.9086 -177.6463 2.303 0.0551 -179.1954 -179.8943 0.8553 179.3976 -0.1288 -1.3361 179.1375 164.3932 -21.5963 -14.8557 159.1549 0.1888 -179.9221 -179.3453 0.5438 154.7021 -78.6544 41.6418 -83.1632 43.4804 163.7765 32.4519 159.0955 -80.6084 -146.6103 33.7071 97.8806 -81.802 -21.7787 158.5387 87.4035 -150.7279 -31.5618 -39.8976 81.971 -158.8629 -161.224 -39.3554 79.8107 -64.58 176.7152 58.3722 55.5012 -63.2036 178.4534 176.5915 57.8867 -60.4564 -165.9148 19.3365 75.1099 -99.6388 -45.9116 139.3397 -173.023 6.648 1.4594 -178.8696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00345 0.00360 0.00471 0.00604 0.00715 0.01523 0.01647 0.01729 0.01978 0.02186 0.02294 0.02448 0.02484 0.02718 0.02865 0.03093 0.03771 0.03906 0.04361 0.04587 0.04617 0.05170 0.06242 0.06529 0.06880 0.07602 0.09077 0.10938 0.11416 0.11999 0.12048 0.12261 0.12520 0.12743 0.13097 0.13587 0.15996 0.17489 0.17893 0.18744 0.19160 0.19787 0.20194 0.20623 0.21302 0.21445 0.22083 0.23301 0.23380 0.23975 0.24820 0.26219 0.26718 0.27996 0.28982 0.30193 0.31682 0.32757 0.32846 0.32930 0.33587 0.34346 0.34502 0.34549 0.34995 0.35022 0.35454 0.35741 0.36231 0.36904 0.37546 0.39454 0.42212 0.45287 0.46798 0.47644 0.50411 0.50895 0.56114 0.83149 Angle between quadratic step and forces= 70.84 degrees. 1 2 0.00015257 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.04466 2.63422 2.62688 2.84713 2.62873 2.55207 2.55868 2.56454 2.64978 2.03733 2.65046 2.67206 2.04410 2.62934 2.04741 2.05241 3.45999 2.88648 2.89750 2.90156 2.86726 2.07171 2.07082 2.05877 2.77475 2.61540 2.28575 2.05441 3.43951 2.05738 2.10082 2.11117 2.07116 2.08501 2.12322 2.07421 1.96281 1.95460 1.94656 1.87097 1.86318 1.85961 2.08404 2.09920 2.09994 2.07963 2.11996 2.08352 2.10473 2.10236 2.07607 2.10595 2.09388 2.08335 1.84745 2.01655 1.94814 1.97255 1.87177 1.80467 1.79121 2.02858 1.84495 2.01064 1.88468 1.89228 1.93731 1.95424 1.80163 1.89974 1.93706 1.93304 2.12179 2.19573 1.96159 1.86508 2.18494 2.23315 1.95464 1.92605 1.94469 1.86218 1.90999 1.86222 -0.04847 3.13517 3.10125 0.00170 -3.13639 0.00715 -0.00297 3.14057 2.64558 0.53725 -1.54507 -0.53687 -2.64520 1.55566 -0.00071 3.14000 -3.10051 0.04020 0.00096 -3.12755 -3.13975 0.01493 3.13108 -0.00225 -0.02332 3.12654 2.86920 -0.37693 -0.25928 2.77778 0.00329 -3.14023 -3.13017 0.00949 2.70006 -1.37278 0.72679 -1.45147 0.75888 2.85844 0.56639 2.77674 -1.40688 -2.55883 0.58830 1.70834 -1.42772 -0.38011 2.76702 1.52548 -2.63070 -0.55086 -0.69634 1.43066 -2.77268 -2.81389 -0.68688 1.39296 -1.12713 3.08426 1.01879 0.96868 -1.10311 3.11460 3.08210 1.01031 -1.05516 -2.89576 0.33749 1.31091 -1.73903 -0.80131 2.43194 -3.01982 0.11603 0.02547 -3.12186 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00006 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00011 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00000 -0.00004 0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00002 -0.00004 -0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00022 0.00026 -0.00028 0.00020 0.00001 0.00003 -0.00001 0.00001 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2.07420 1.96280 1.95459 1.94656 1.87100 1.86316 1.85963 2.08403 2.09921 2.09995 2.07964 2.11998 2.08349 2.10472 2.10236 2.07608 2.10595 2.09388 2.08335 1.84741 2.01660 1.94817 1.97254 1.87173 1.80467 1.79120 2.02861 1.84493 2.01065 1.88467 1.89227 1.93732 1.95423 1.80164 1.89974 1.93707 1.93302 2.12179 2.19576 1.96159 1.86508 2.18493 2.23316 1.95460 1.92608 1.94466 1.86222 1.90997 1.86225 -0.04849 3.13519 3.10120 0.00169 -3.13640 0.00713 -0.00295 3.14057 2.64560 0.53725 -1.54510 -0.53689 -2.64524 1.55560 -0.00075 3.13996 -3.10051 0.04020 0.00103 -3.12754 -3.13968 0.01493 3.13104 -0.00230 -0.02330 3.12654 2.86898 -0.37667 -0.25956 2.77798 0.00331 -3.14021 -3.13017 0.00950 2.70014 -1.37267 0.72689 -1.45141 0.75897 2.85853 0.56641 2.77679 -1.40684 -2.55900 0.58817 1.70823 -1.42779 -0.38020 2.76697 1.52555 -2.63063 -0.55080 -0.69632 1.43069 -2.77267 -2.81385 -0.68684 1.39298 -1.12703 3.08432 1.01880 0.96881 -1.10302 3.11464 3.08222 1.01038 -1.05513 -2.89545 0.33737 1.31121 -1.73915 -0.80102 2.43180 -3.02013 0.11568 0.02560 -3.12177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000663 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.385148e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 16 16 16 18 18 18 19 19 19 22 23 25 25 25 2 3 9 4 5 10 11 12 6 14 7 22 8 9 13 16 17 18 23 19 25 26 20 21 22 23 24 27 28 29 1.082 1.394 1.3901 1.5066 1.3911 1.3505 1.354 1.3571 1.4022 1.0781 1.4026 1.414 1.0817 1.3914 1.0834 1.0861 1.8309 1.5275 1.5333 1.5354 1.5173 1.0963 1.0958 1.0895 1.4683 1.384 1.2096 1.0871 1.8201 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 15 15 15 17 17 18 16 16 16 19 19 25 18 18 18 20 20 21 6 6 19 16 16 22 18 18 18 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 25 25 25 25 25 25 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 22 22 8 9 9 7 13 13 17 18 23 18 23 23 19 25 26 25 26 26 20 21 22 21 22 22 19 23 23 22 24 24 27 28 29 28 29 29 120.3683 120.9611 118.6689 119.4621 121.6513 118.8437 112.4607 111.9905 111.5298 107.1988 106.7524 106.5475 119.4069 120.2751 120.3179 119.1543 121.4648 119.3768 120.5923 120.4561 118.95 120.6622 119.9707 119.367 105.8508 115.54 111.6201 113.0186 107.2444 103.3999 102.6287 116.2292 105.7079 115.2014 107.9844 108.4195 111.0 111.9699 103.2258 108.8468 110.9855 110.7548 121.5695 125.8059 112.3907 106.8615 125.1876 127.95 111.9929 110.3544 111.4227 106.6952 109.4346 106.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 22 22 5 5 7 7 6 6 8 8 15 15 15 17 17 17 23 23 23 15 15 17 17 18 18 16 16 16 25 25 25 26 26 26 16 16 16 19 19 19 26 26 26 18 18 20 20 21 21 6 6 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 23 23 23 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 22 7 22 8 9 8 9 19 23 19 23 2 13 2 13 19 25 26 19 25 26 19 25 26 22 24 22 24 22 24 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 6 23 6 23 6 23 16 24 16 -2.777 179.6319 177.6883 0.0972 -179.702 0.4095 -0.1702 179.9413 151.5805 30.7824 -88.5262 -30.7605 -151.5586 89.1328 -0.0408 179.9086 -177.6463 2.303 0.0551 -179.1954 -179.8943 0.8553 179.3976 -0.1288 -1.3361 179.1375 164.3932 -21.5963 -14.8557 159.1549 0.1888 -179.9221 -179.3453 0.5438 154.7021 -78.6544 41.6418 -83.1632 43.4804 163.7765 32.4519 159.0955 -80.6084 -146.6103 33.7071 97.8806 -81.802 -21.7787 158.5387 87.4035 -150.7279 -31.5618 -39.8976 81.971 -158.8629 -161.224 -39.3554 79.8107 -64.58 176.7152 58.3722 55.5012 -63.2036 178.4534 176.5915 57.8867 -60.4564 -165.9148 19.3365 75.1099 -99.6388 -45.9116 139.3397 -173.023 6.648 1.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1694.4397137519 29 29 29 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 -0.0335992444 0.000000 1.081986 0.000000 2.153804 1.393971 0.000000 2.709088 2.505809 1.506637 0.000000 3.408581 2.431726 1.391062 2.495427 0.000000 3.893192 2.811258 2.411785 3.785645 1.402204 0.000000 3.401484 2.416819 2.768536 4.274515 2.418585 1.402565 0.000000 4.283311 3.387311 3.850035 5.355855 3.405326 2.163669 1.081690 0.000000 2.156516 1.390083 2.394730 3.775758 2.791045 2.425180 1.391386 2.136125 0.000000 3.940573 3.609649 2.376660 1.350495 2.772119 4.155474 4.959913 6.018820 4.738937 0.000000 2.480308 2.777973 2.372974 1.353994 3.599860 4.751351 4.958997 6.010356 4.148088 2.176811 0.000000 3.286102 3.197751 2.369045 1.357095 3.192405 4.423114 4.910747 5.956689 4.411751 2.173034 2.172944 0.000000 2.487991 2.147306 3.381290 4.650236 3.874450 3.401845 2.142045 2.446314 1.083444 5.695748 4.809228 5.227177 0.000000 4.292848 3.404792 2.146984 2.690026 1.078108 2.157481 3.400251 4.305332 3.869103 2.468153 3.924921 3.272481 4.952527 0.000000 8.380169 7.312567 6.496788 7.356273 5.105951 4.563021 5.656048 5.693095 6.938212 6.982699 8.561036 7.761540 7.797874 4.671792 0.000000 7.594406 6.516256 5.835532 6.845076 4.466302 3.723316 4.707457 4.677221 6.026008 6.658900 8.031330 7.247857 6.839032 4.230766 1.086090 0.000000 8.264264 7.220072 6.654111 7.668383 5.385200 4.597022 5.372412 5.213182 6.649477 7.663973 8.914436 7.789344 7.363166 5.235324 2.370288 1.830950 0.000000 7.533898 6.461757 6.028114 7.225488 4.749684 3.705647 4.360462 4.073830 5.735250 7.147242 8.262826 7.823170 6.403132 4.780621 2.223336 1.527462 2.805835 0.000000 6.184442 5.130234 4.915272 6.261234 3.791151 2.515815 2.888636 2.538827 4.272681 6.428540 7.213077 6.877927 4.886739 4.139445 3.360898 2.390866 3.336969 1.535439 0.000000 6.354082 5.336284 5.297366 6.696849 4.286068 2.937727 2.980719 2.375032 4.328685 7.030775 7.648380 7.167340 4.794812 4.743167 3.926522 2.871793 3.185390 2.182749 1.095833 0.000000 6.011134 5.012278 4.970202 6.360323 4.013838 2.741117 2.789328 2.332241 4.064038 6.560831 7.149469 7.141223 4.559978 4.496037 4.179962 3.324795 4.404919 2.190005 1.089452 1.777380 0.000000 5.306870 4.224927 3.717124 4.951900 2.456705 1.413994 2.431523 2.663882 3.709502 5.058430 6.013534 5.519886 4.572026 2.698637 3.234004 2.344682 3.403720 2.354829 1.468337 2.123527 2.115816 0.000000 6.235562 5.174116 4.368115 5.319640 2.988234 2.490924 3.714291 4.006330 4.895532 5.161350 6.527555 5.728420 5.826067 2.712412 2.181222 1.533291 2.714377 2.402008 2.370593 2.970743 3.213305 1.384012 0.000000 6.251606 5.258110 4.206803 4.845591 2.889647 2.963884 4.319464 4.833120 5.288787 4.511380 6.133357 5.114792 6.304420 2.233006 2.693600 2.439571 3.351426 3.549318 3.544460 4.102733 4.317987 2.331854 1.209568 0.000000 8.761896 7.706396 7.411328 8.669112 6.177419 5.025193 5.436698 4.900380 6.817419 8.649187 9.686739 9.227962 7.332773 6.266576 3.065487 2.585323 3.139292 1.517289 2.577543 2.720830 3.036685 3.731773 3.793399 4.916114 0.000000 7.687607 6.635610 6.127388 7.243767 4.862473 3.973533 4.706404 4.529485 6.010739 7.016878 8.214920 7.983670 6.713771 4.806702 2.404999 2.107541 3.717737 1.096300 2.144508 3.048211 2.384152 2.736175 2.752350 3.757301 2.134296 0.000000 8.856693 7.815940 7.606847 8.902971 6.417307 5.204930 5.490879 4.864165 6.856470 9.006130 9.948034 9.336910 7.302972 6.576956 3.538146 2.909497 2.804644 2.172445 2.829668 2.538988 3.434329 3.979055 4.074895 5.184903 1.087147 3.057434 0.000000 9.064738 8.078022 8.011974 9.359537 6.934396 5.688855 5.765860 5.050727 7.039935 9.414307 10.198946 10.086972 7.361173 7.200752 4.661682 4.176272 4.886797 2.745197 3.250829 3.402610 3.081570 4.640563 5.101031 6.275112 1.820111 2.888018 2.373097 0.000000 9.667296 8.599325 8.188130 9.361227 6.893173 5.853127 6.404296 5.938294 7.789528 9.213865 10.420101 9.907598 8.356769 6.838858 2.949806 2.855931 3.383955 2.166603 3.517208 3.749587 3.988573 4.490404 4.267972 5.265687 1.088717 2.486586 1.776184 2.374190 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1231,2.1312,.9607;-3.1543,1.6915,.7641;-3.0552,.4841,.0746;-4.3109,-.2373,-.3407;-1.8233,-.1012,-.1992;-.6487,.5358,.2261;-.7432,1.7507,.9205;.1473,2.2571,1.2677;-1.9862,2.3187,1.182;-4.1332,-.9849,-1.4513;-5.328,.6199,-.5936;-4.7468,-1.0783,.6312;-2.0387,3.2584,1.7187;-1.7725,-1.0365,-.7329;2.7297,-2.226,-1.1081;2.4191,-1.4864,-.3759;2.9446,-2.142,1.2509;2.9066,-.0616,-.6314;1.8506,.7888,.0894;2.1139,.9313,1.1436;1.7258,1.7653,-.3772;.6269,-.0117,-.0433;.8936,-1.3381,-.3349;.101,-2.2328,-.5205;4.3449,.2338,-.249;2.7942,.1017,-1.7096;4.5073,.1471,.8224;4.7846,1.9393,-.7083;5.0384,-.4204,-.7747; 0.6033685 0.1371653 0.1219078 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= 494 RedAO= T EigKep= 1.32D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 9.80D-07 NBFU= 492 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= 503 503 503 503 503 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.57023354824 -1813.57023354823 0.000000000007 -1813.57023355 2 1.808136672607e+03 -7.671137434076e+03 2.355024413413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7542340756. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 122265 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.63D-14 1.11D-09 XBig12= 1.96D+02 6.52D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.63D-14 1.11D-09 XBig12= 5.29D+01 1.69D+00. 87 vectors produced by pass 2 Test12= 3.63D-14 1.11D-09 XBig12= 4.68D-01 6.68D-02. 87 vectors produced by pass 3 Test12= 3.63D-14 1.11D-09 XBig12= 2.53D-03 5.30D-03. 87 vectors produced by pass 4 Test12= 3.63D-14 1.11D-09 XBig12= 1.03D-05 2.63D-04. 87 vectors produced by pass 5 Test12= 3.63D-14 1.11D-09 XBig12= 1.73D-08 8.74D-06. 32 vectors produced by pass 6 Test12= 3.63D-14 1.11D-09 XBig12= 2.65D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.11D-09 XBig12= 3.33D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.922 -8.452 180.387 -1.734 11.436 127.993 286.891 -6.725 290.561 3.727 28.105 210.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14640.300S Thu Feb 9 00:11:30 2023 -101.56861 -101.56341 -24.71698 -24.71662 -24.71203 -19.12844 -14.39305 -10.43484 -10.31115 -10.27467 -10.26204 -10.25470 -10.24963 -10.23800 -10.21978 -10.20872 -10.20618 -10.20424 -10.20417 -9.48300 -9.47774 -7.24772 -7.24234 -7.23764 -7.23757 -7.23251 -7.23237 -1.32144 -1.23540 -1.23044 -1.08398 -1.00105 -0.91276 -0.88907 -0.87572 -0.82409 -0.80434 -0.77736 -0.74937 -0.71826 -0.71415 -0.66509 -0.64963 -0.62041 -0.61270 -0.59957 -0.59444 -0.56407 -0.54276 -0.53515 -0.52562 -0.50962 -0.49626 -0.48581 -0.47861 -0.47399 -0.47202 -0.46230 -0.45866 -0.45192 -0.44200 -0.43740 -0.43384 -0.42855 -0.42475 -0.41849 -0.40442 -0.39984 -0.39662 -0.38585 -0.37984 -0.34159 -0.33396 -0.33035 -0.32641 -0.32110 -0.29167 -0.28633 -0.25710 -0.06779 -0.05053 -0.02861 -0.02163 -0.01319 -0.00250 0.00492 0.01322 0.01536 0.02184 0.02990 0.03918 0.04107 0.04202 0.04686 0.05290 0.06218 0.06348 0.06691 0.07086 0.07670 0.07807 0.08404 0.08495 0.09110 0.09449 0.09735 0.10154 0.10321 0.11009 0.11078 0.11721 0.12179 0.12215 0.12855 0.13183 0.13605 0.13834 0.13899 0.14399 0.14633 0.15042 0.15225 0.15599 0.16010 0.16694 0.16843 0.17410 0.17824 0.18222 0.18332 0.18803 0.19295 0.19501 0.19900 0.20404 0.20560 0.20987 0.21369 0.21480 0.21808 0.22359 0.22510 0.23030 0.23129 0.23519 0.23815 0.24362 0.24897 0.25312 0.25682 0.26524 0.26686 0.26827 0.27353 0.27862 0.28372 0.28874 0.29342 0.29673 0.29882 0.31052 0.31153 0.31580 0.32708 0.33248 0.33537 0.33812 0.35290 0.35695 0.36020 0.36690 0.36983 0.37750 0.38131 0.38625 0.39095 0.40012 0.40664 0.41098 0.41545 0.42089 0.43035 0.43655 0.44105 0.44590 0.45761 0.45999 0.46341 0.46844 0.47281 0.48122 0.48701 0.49253 0.49312 0.50647 0.52047 0.52100 0.53100 0.53227 0.54062 0.54879 0.55476 0.56517 0.57082 0.58473 0.59407 0.60176 0.60683 0.61615 0.62149 0.62613 0.63461 0.63901 0.64902 0.65627 0.66245 0.66809 0.66817 0.67746 0.69107 0.69854 0.70520 0.71119 0.71358 0.72026 0.73220 0.73864 0.74319 0.75183 0.75271 0.76877 0.79116 0.79927 0.82382 0.82719 0.83658 0.85260 0.86280 0.86881 0.87561 0.88172 0.88895 0.89299 0.90293 0.91071 0.91787 0.93202 0.93777 0.94534 0.95129 0.95223 0.97824 0.99591 0.99775 1.00917 1.01702 1.02504 1.03651 1.04126 1.05828 1.06255 1.07295 1.08040 1.09306 1.10145 1.12183 1.13608 1.14277 1.14955 1.16906 1.19303 1.20285 1.22344 1.24788 1.27253 1.29817 1.31052 1.32727 1.33806 1.35110 1.36610 1.39642 1.40897 1.41715 1.42272 1.42734 1.43388 1.44717 1.45223 1.46379 1.47973 1.48460 1.49009 1.50466 1.50709 1.52279 1.52367 1.52578 1.53583 1.54616 1.55195 1.55445 1.56382 1.57400 1.58189 1.58688 1.61006 1.62412 1.63027 1.63905 1.64768 1.66440 1.68193 1.69510 1.70433 1.71029 1.71968 1.72968 1.74406 1.75970 1.76602 1.77387 1.80173 1.80304 1.81020 1.81981 1.84581 1.86399 1.86750 1.89465 1.90912 1.91593 1.93895 1.95009 1.95705 1.96804 1.98374 1.99396 2.00276 2.01511 2.04764 2.05468 2.07178 2.07493 2.09928 2.11061 2.12133 2.15133 2.16353 2.17170 2.17979 2.19525 2.21974 2.22761 2.27289 2.28421 2.30578 2.31007 2.32790 2.33980 2.35708 2.37440 2.38776 2.39623 2.41713 2.43861 2.45299 2.46382 2.47335 2.48415 2.49804 2.51337 2.56823 2.58176 2.59996 2.62935 2.64093 2.65917 2.66992 2.69017 2.70109 2.72157 2.73563 2.74482 2.75015 2.77668 2.77859 2.78626 2.80170 2.82345 2.83397 2.84614 2.86938 2.88012 2.88189 2.90285 2.90908 2.91704 2.93409 2.94873 2.97632 3.01257 3.03182 3.05262 3.06978 3.07579 3.09886 3.13477 3.19231 3.22267 3.29646 3.33773 3.35138 3.37078 3.38064 3.47156 3.49240 3.50381 3.51273 3.57733 3.60619 3.67296 3.70001 3.71701 3.73471 3.74849 3.75782 3.76838 3.76888 3.78296 3.78960 3.87667 3.91300 3.92282 3.92688 3.96173 3.96984 4.00056 4.01833 4.04119 4.10737 4.15286 4.16491 4.17537 4.18625 4.21466 4.26773 4.69406 4.83254 4.86043 4.90935 4.93746 5.05969 5.09312 5.27677 5.77765 6.32561 6.34653 6.36452 6.38820 6.39649 6.41139 6.46412 6.72805 6.74575 9.75884 9.79535 23.49825 23.62767 23.74683 23.79012 23.80640 23.86564 23.87543 23.92832 23.93623 24.04499 24.07413 24.16470 25.88614 25.97449 26.01793 26.04704 26.47293 26.62789 35.56175 50.02335 66.75528 66.76802 66.81736 215.75414 215.79935 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.147589 -0.117746 -0.598150 0.752115 -0.113186 -0.214573 0.707225 0.132957 -0.632490 -0.110361 -0.118666 -0.066686 0.136539 0.178551 0.228708 -0.279967 -0.017861 0.322347 -0.692753 0.195113 0.205619 0.237733 0.046418 -0.300930 -0.789257 0.190916 0.226003 0.137687 0.207106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 16 17 18 19 22 23 24 25 28 C C C C C C C F F F C Cl C C N C O C Cl 0.029843 -0.598150 0.752115 0.065365 -0.214573 0.840183 -0.495952 -0.110361 -0.118666 -0.066686 -0.051259 -0.017861 0.513263 -0.292020 0.237733 0.046418 -0.300930 -0.356147 0.137687 0.00000 1.47061460e+00 1.27370736e+00 1.20111703e-01 2.23921899e+02 -8.45167084e+00 1.80386565e+02 -1.73355238e+00 1.14359667e+01 1.27993389e+02 -2.3062 -0.0005 -0.0002 0.0011 1.2929 3.3357 14.3442 18.2974 46.8068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3297 18.2876 46.8067 64.8415 85.9377 96.8971 121.3679 130.9898 170.5813 183.2162 221.5996 235.2729 279.3171 307.1044 320.6808 334.1661 352.3792 371.9107 435.7942 461.0583 475.8044 521.5101 552.4537 576.7579 616.7107 648.3982 661.6849 680.9274 685.2840 709.7394 737.9975 752.9474 785.3320 806.3530 827.6564 871.9984 916.2984 931.1612 935.8041 968.5855 994.0481 1013.5046 1047.7046 1089.8179 1095.4073 1109.3421 1113.2853 1120.9040 1152.2669 1161.1875 1203.1580 1216.1793 1221.0105 1237.6872 1244.2223 1281.2723 1295.9126 1297.2765 1331.2206 1336.5732 1351.8066 1363.4969 1395.8726 1422.2900 1481.7732 1492.1728 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6 6 1 1 7 6 8 6 1 1 17 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 12.00000 34.96885 12.00000 12.00000 1.00783 1.00783 14.00307 12.00000 15.99491 12.00000 1.00783 1.00783 34.96885 1.00783 311.00915 0.99995 -0.00805 -0.00585 0.00827 0.9992 0.03914 0.00553 -0.03919 0.99922 asymmetric 1 0.02896 0.00658 0.00585 0.60337 0.13717 0.12191 541345.6 20.62 26.31 67.34 93.29 123.65 139.41 174.62 188.47 245.43 263.61 318.83 338.51 401.88 441.85 461.39 480.79 507.00 535.10 627.01 663.36 684.58 750.34 794.86 829.83 887.31 932.90 952.02 979.70 985.97 1021.16 1061.81 1083.32 1129.92 1160.16 1190.81 1254.61 1318.35 1339.73 1346.41 1393.58 1430.21 1458.21 1507.41 1568.00 1576.05 1596.10 1601.77 1612.73 1657.86 1670.69 1731.08 1749.81 1756.76 1780.76 1790.16 1843.47 1864.53 1866.49 1915.33 1923.03 1944.95 1961.77 2008.35 2046.36 2131.94 2146.90 2192.19 2198.98 2346.02 2373.42 2569.52 4345.77 4364.40 4451.07 4475.06 4525.92 4544.00 4575.01 4608.48 4616.30 4675.14 0.206188 0.223144 0.224088 0.157760 -1813.364046 -1813.347090 -1813.346146 -1813.412474 140.025 62.721 139.599 0.000 0.000 0.000 0.889 2.981 43.100 0.889 2.981 34.720 138.247 56.759 61.778 1 0.593 1.986 7.296 2 0.593 1.986 6.812 3 0.595 1.979 4.948 4 0.597 1.971 4.304 5 0.601 1.959 3.750 6 0.603 1.951 3.516 7 0.609 1.931 3.078 8 0.612 1.922 2.931 9 0.626 1.879 2.429 10 0.631 1.863 2.295 11 0.648 1.808 1.946 12 0.655 1.787 1.838 13 0.680 1.712 1.538 14 0.697 1.660 1.378 15 0.706 1.634 1.307 16 0.716 1.607 1.240 17 0.729 1.570 1.156 18 0.744 1.530 1.072 19 0.796 1.392 0.840 20 0.819 1.336 0.763 21 0.832 1.304 0.721 22 0.876 1.202 0.606 23 0.908 1.134 0.539 24 0.933 1.082 0.491 25 0.976 0.997 0.422 0.272579e-72 -72.564508 -167.085954 0.188425e+23 22.275138 51.290400 0.146332e-87 -87.834660 -202.246779 1 0.144583e+02 1.160117 2.671268 2 0.113277e+02 1.054143 2.427254 3 0.441784e+01 0.645210 1.485652 4 0.318287e+01 0.502818 1.157782 5 0.239414e+01 0.379150 0.873026 6 0.211924e+01 0.326181 0.751060 7 0.168325e+01 0.226148 0.520725 8 0.155596e+01 0.191997 0.442090 9 0.118118e+01 0.072317 0.166515 10 0.109502e+01 0.039423 0.090775 11 0.892017e+00 -0.049627 -0.114271 12 0.835198e+00 -0.078211 -0.180087 13 0.688575e+00 -0.162049 -0.373131 14 0.616759e+00 -0.209885 -0.483278 15 0.585959e+00 -0.232133 -0.534506 16 0.557702e+00 -0.253598 -0.583930 17 0.522771e+00 -0.281688 -0.648611 18 0.488883e+00 -0.310795 -0.715631 19 0.398005e+00 -0.400112 -0.921292 20 0.368584e+00 -0.433463 -0.998086 21 0.352765e+00 -0.452515 -1.041954 22 0.309083e+00 -0.509925 -1.174145 23 0.283395e+00 -0.547608 -1.260915 24 0.265062e+00 -0.576653 -1.327793 25 0.237952e+00 -0.623510 -1.435685 0.101154e+08 7.004985 16.129574 1 0.149669e+02 1.175133 2.705844 2 0.118388e+02 1.073306 2.471379 3 0.494605e+01 0.694258 1.598589 4 0.372190e+01 0.570765 1.314234 5 0.294580e+01 0.469203 1.080379 6 0.267743e+01 0.427718 0.984857 7 0.225594e+01 0.353327 0.813566 8 0.213432e+01 0.329259 0.758148 9 0.178265e+01 0.251066 0.578101 10 0.170377e+01 0.231412 0.532846 11 0.152259e+01 0.182583 0.420414 12 0.147342e+01 0.168328 0.387589 13 0.135096e+01 0.130643 0.300816 14 0.129397e+01 0.111925 0.257716 15 0.127029e+01 0.103903 0.239246 16 0.124902e+01 0.096570 0.222360 17 0.122339e+01 0.087564 0.201624 18 0.119929e+01 0.078924 0.181730 19 0.113907e+01 0.056550 0.130210 20 0.112117e+01 0.049672 0.114374 21 0.111192e+01 0.046073 0.106086 22 0.108782e+01 0.036557 0.084176 23 0.107473e+01 0.031299 0.072068 24 0.106591e+01 0.027722 0.063832 25 0.105373e+01 0.022731 0.052340 0.100000e+01 0.000000 0.000000 0.215583e+09 8.333614 19.188855 0.864050e+07 6.936539 15.971971 Optimization CONF6 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7379 3.2374 0.3053 4.9544 -134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856 -5.7559 -0.1898 5.9457 -11.8033 -5.4270 6.3856 3.7082 13.6733 -10.8238 -34.8270 -22.8207 7.7502 -7.8386 -4.3000 7.0957 5.3621 -8245.5615 -1679.4102 -555.3918 -208.6555 -5.5334 23.9395 22.8143 49.1158 -9.8615 -1609.0207 -1391.7073 -353.0329 78.4338 -21.5045 -5.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1813.5702335 2.095E-9 5.2E-6 0.2061876 0.2231436 -1813.3470899 -1813.3461457 -1813.4124735 -2.9772908,-2.3831121,5.3604029,-2.4302936,9.6828291,3.6691789 C01 [X(C12H10Cl2F3N1O1)] -1.3728218 -0.7958319 1.1320231 -0.0014779 0.0058898 -0.0414222 0.0078706 0.1365561 0.0145152 -0.0422989 0.0103532 0.0812052 -0.1009749 -0.0051069 0.0529292 -0.0015936 -0.0960498 0.004404 -0.0884428 0.0226951 -0.1379244 -0.1162987 -0.0095075 0.1276973 0.0501418 -0.1217793 -0.0768784 0.1613343 -0.0310795 -0.0305254 2.1352199 0.0187039 -0.231004 0.13706 1.6521979 -0.0149305 -0.4231935 0.0279592 1.6311703 -0.3417703 0.0281944 -0.1745585 -0.0483207 -0.0682849 -0.0206294 0.0805058 -0.0003151 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-0.0387865 -0.0009448 -0.0112075 -0.057053 0.0009786 0.0355404 0.0129538 0.0129191 -0.2881364 -0.096034 0.0661532 -0.2197715 -0.4230211 0.1956437 0.1678842 0.1964367 -0.2919918 -0.0216141 -0.0224165 -0.0227175 -0.0298522 0.0108979 0.057955 -0.0372733 0.0695101 -0.0399361 224.9215419|-1.2402115|138.1278157|5.6737082|-23.3475154|169.2524957 0.000000756 0.000001300 -0.000001068 -0.000000061 -0.000000005 -0.000002610 0.000006907 -0.000003137 0.000004721 -0.000003242 -0.000003551 -0.000000171 -0.000001373 0.000002473 -0.000007863 0.000003474 -0.000010262 -0.000002345 0.000001505 0.000003522 0.000000144 -0.000001472 0.000000546 -0.000000656 -0.000002389 0.000003169 -0.000003760 -0.000005131 0.000005349 0.000003950 0.000007548 -0.000010099 0.000009179 -0.000005055 0.000004331 -0.000004722 -0.000000005 0.000000700 -0.000000548 0.000000338 -0.000001368 0.000005375 -0.000000475 0.000002918 0.000001776 0.000005452 -0.000015681 -0.000005669 0.000001046 0.000005650 -0.000000507 0.000002231 0.000006014 -0.000000932 0.000000400 0.000002362 -0.000001085 -0.000000470 -0.000000786 -0.000001824 0.000000311 0.000000156 -0.000000996 -0.000001668 0.000014465 0.000005426 -0.000001249 -0.000006621 0.000002131 -0.000002778 0.000001381 -0.000000780 -0.000008016 -0.000019313 0.000014237 0.000000605 0.000000479 -0.000000164 0.000000731 0.000001726 -0.000002935 0.000001579 0.000012794 -0.000007537 0.000000502 0.000001490 -0.000000769 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF6 gas 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1694.4397137519 29 29 29 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 -0.0335992444 0.000000 1.081986 0.000000 2.153804 1.393971 0.000000 2.709088 2.505809 1.506637 0.000000 3.408581 2.431726 1.391062 2.495427 0.000000 3.893192 2.811258 2.411785 3.785645 1.402204 0.000000 3.401484 2.416819 2.768536 4.274515 2.418585 1.402565 0.000000 4.283311 3.387311 3.850035 5.355855 3.405326 2.163669 1.081690 0.000000 2.156516 1.390083 2.394730 3.775758 2.791045 2.425180 1.391386 2.136125 0.000000 3.940573 3.609649 2.376660 1.350495 2.772119 4.155474 4.959913 6.018820 4.738937 0.000000 2.480308 2.777973 2.372974 1.353994 3.599860 4.751351 4.958997 6.010356 4.148088 2.176811 0.000000 3.286102 3.197751 2.369045 1.357095 3.192405 4.423114 4.910747 5.956689 4.411751 2.173034 2.172944 0.000000 2.487991 2.147306 3.381290 4.650236 3.874450 3.401845 2.142045 2.446314 1.083444 5.695748 4.809228 5.227177 0.000000 4.292848 3.404792 2.146984 2.690026 1.078108 2.157481 3.400251 4.305332 3.869103 2.468153 3.924921 3.272481 4.952527 0.000000 8.380169 7.312567 6.496788 7.356273 5.105951 4.563021 5.656048 5.693095 6.938212 6.982699 8.561036 7.761540 7.797874 4.671792 0.000000 7.594406 6.516256 5.835532 6.845076 4.466302 3.723316 4.707457 4.677221 6.026008 6.658900 8.031330 7.247857 6.839032 4.230766 1.086090 0.000000 8.264264 7.220072 6.654111 7.668383 5.385200 4.597022 5.372412 5.213182 6.649477 7.663973 8.914436 7.789344 7.363166 5.235324 2.370288 1.830950 0.000000 7.533898 6.461757 6.028114 7.225488 4.749684 3.705647 4.360462 4.073830 5.735250 7.147242 8.262826 7.823170 6.403132 4.780621 2.223336 1.527462 2.805835 0.000000 6.184442 5.130234 4.915272 6.261234 3.791151 2.515815 2.888636 2.538827 4.272681 6.428540 7.213077 6.877927 4.886739 4.139445 3.360898 2.390866 3.336969 1.535439 0.000000 6.354082 5.336284 5.297366 6.696849 4.286068 2.937727 2.980719 2.375032 4.328685 7.030775 7.648380 7.167340 4.794812 4.743167 3.926522 2.871793 3.185390 2.182749 1.095833 0.000000 6.011134 5.012278 4.970202 6.360323 4.013838 2.741117 2.789328 2.332241 4.064038 6.560831 7.149469 7.141223 4.559978 4.496037 4.179962 3.324795 4.404919 2.190005 1.089452 1.777380 0.000000 5.306870 4.224927 3.717124 4.951900 2.456705 1.413994 2.431523 2.663882 3.709502 5.058430 6.013534 5.519886 4.572026 2.698637 3.234004 2.344682 3.403720 2.354829 1.468337 2.123527 2.115816 0.000000 6.235562 5.174116 4.368115 5.319640 2.988234 2.490924 3.714291 4.006330 4.895532 5.161350 6.527555 5.728420 5.826067 2.712412 2.181222 1.533291 2.714377 2.402008 2.370593 2.970743 3.213305 1.384012 0.000000 6.251606 5.258110 4.206803 4.845591 2.889647 2.963884 4.319464 4.833120 5.288787 4.511380 6.133357 5.114792 6.304420 2.233006 2.693600 2.439571 3.351426 3.549318 3.544460 4.102733 4.317987 2.331854 1.209568 0.000000 8.761896 7.706396 7.411328 8.669112 6.177419 5.025193 5.436698 4.900380 6.817419 8.649187 9.686739 9.227962 7.332773 6.266576 3.065487 2.585323 3.139292 1.517289 2.577543 2.720830 3.036685 3.731773 3.793399 4.916114 0.000000 7.687607 6.635610 6.127388 7.243767 4.862473 3.973533 4.706404 4.529485 6.010739 7.016878 8.214920 7.983670 6.713771 4.806702 2.404999 2.107541 3.717737 1.096300 2.144508 3.048211 2.384152 2.736175 2.752350 3.757301 2.134296 0.000000 8.856693 7.815940 7.606847 8.902971 6.417307 5.204930 5.490879 4.864165 6.856470 9.006130 9.948034 9.336910 7.302972 6.576956 3.538146 2.909497 2.804644 2.172445 2.829668 2.538988 3.434329 3.979055 4.074895 5.184903 1.087147 3.057434 0.000000 9.064738 8.078022 8.011974 9.359537 6.934396 5.688855 5.765860 5.050727 7.039935 9.414307 10.198946 10.086972 7.361173 7.200752 4.661682 4.176272 4.886797 2.745197 3.250829 3.402610 3.081570 4.640563 5.101031 6.275112 1.820111 2.888018 2.373097 0.000000 9.667296 8.599325 8.188130 9.361227 6.893173 5.853127 6.404296 5.938294 7.789528 9.213865 10.420101 9.907598 8.356769 6.838858 2.949806 2.855931 3.383955 2.166603 3.517208 3.749587 3.988573 4.490404 4.267972 5.265687 1.088717 2.486586 1.776184 2.374190 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1231,2.1312,.9607;-3.1543,1.6915,.7641;-3.0552,.4841,.0746;-4.3109,-.2373,-.3407;-1.8233,-.1012,-.1992;-.6487,.5358,.2261;-.7432,1.7507,.9205;.1473,2.2571,1.2677;-1.9862,2.3187,1.182;-4.1332,-.9849,-1.4513;-5.328,.6199,-.5936;-4.7468,-1.0783,.6312;-2.0387,3.2584,1.7187;-1.7725,-1.0365,-.7329;2.7297,-2.226,-1.1081;2.4191,-1.4864,-.3759;2.9446,-2.142,1.2509;2.9066,-.0616,-.6314;1.8506,.7888,.0894;2.1139,.9313,1.1436;1.7258,1.7653,-.3772;.6269,-.0117,-.0433;.8936,-1.3381,-.3349;.101,-2.2328,-.5205;4.3449,.2338,-.249;2.7942,.1017,-1.7096;4.5073,.1471,.8224;4.7846,1.9393,-.7083;5.0384,-.4204,-.7747; 0.6033685 0.1371653 0.1219078 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= 494 RedAO= T EigKep= 1.32D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 9.80D-07 NBFU= 492 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= 503 503 503 503 503 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.57023354813 -1813.57023355 1 1.808136672616e+03 -7.671137433333e+03 2.355024412661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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. PT128.500S Thu Feb 9 00:11:47 2023 -101.56861 -101.56341 -24.71698 -24.71662 -24.71203 -19.12844 -14.39305 -10.43484 -10.31115 -10.27467 -10.26204 -10.25470 -10.24963 -10.23800 -10.21978 -10.20872 -10.20618 -10.20424 -10.20417 -9.48300 -9.47774 -7.24772 -7.24234 -7.23764 -7.23757 -7.23251 -7.23237 -1.32144 -1.23540 -1.23044 -1.08398 -1.00105 -0.91276 -0.88907 -0.87572 -0.82409 -0.80434 -0.77736 -0.74937 -0.71826 -0.71415 -0.66509 -0.64963 -0.62041 -0.61270 -0.59957 -0.59444 -0.56407 -0.54276 -0.53515 -0.52562 -0.50962 -0.49626 -0.48581 -0.47861 -0.47399 -0.47202 -0.46230 -0.45866 -0.45192 -0.44200 -0.43740 -0.43384 -0.42855 -0.42475 -0.41849 -0.40442 -0.39984 -0.39662 -0.38585 -0.37984 -0.34159 -0.33396 -0.33035 -0.32641 -0.32110 -0.29167 -0.28633 -0.25710 -0.06779 -0.05053 -0.02861 -0.02163 -0.01319 -0.00250 0.00492 0.01322 0.01536 0.02184 0.02990 0.03918 0.04107 0.04202 0.04686 0.05290 0.06218 0.06348 0.06691 0.07086 0.07670 0.07807 0.08404 0.08495 0.09110 0.09449 0.09735 0.10154 0.10321 0.11009 0.11078 0.11721 0.12179 0.12215 0.12855 0.13183 0.13605 0.13834 0.13899 0.14399 0.14633 0.15042 0.15225 0.15599 0.16010 0.16694 0.16843 0.17410 0.17824 0.18222 0.18332 0.18803 0.19295 0.19501 0.19900 0.20404 0.20560 0.20987 0.21369 0.21480 0.21808 0.22359 0.22510 0.23030 0.23129 0.23519 0.23815 0.24362 0.24897 0.25312 0.25682 0.26524 0.26686 0.26827 0.27353 0.27862 0.28372 0.28874 0.29342 0.29673 0.29882 0.31052 0.31153 0.31580 0.32708 0.33248 0.33537 0.33812 0.35290 0.35695 0.36020 0.36690 0.36983 0.37750 0.38131 0.38625 0.39095 0.40012 0.40664 0.41098 0.41545 0.42089 0.43035 0.43655 0.44105 0.44590 0.45761 0.45999 0.46341 0.46844 0.47281 0.48122 0.48701 0.49253 0.49312 0.50647 0.52047 0.52100 0.53100 0.53227 0.54062 0.54879 0.55476 0.56517 0.57082 0.58473 0.59407 0.60176 0.60683 0.61615 0.62149 0.62613 0.63461 0.63901 0.64902 0.65627 0.66245 0.66809 0.66817 0.67746 0.69107 0.69854 0.70520 0.71119 0.71358 0.72026 0.73220 0.73864 0.74319 0.75183 0.75271 0.76877 0.79116 0.79927 0.82382 0.82719 0.83658 0.85260 0.86280 0.86881 0.87561 0.88172 0.88895 0.89299 0.90293 0.91071 0.91787 0.93202 0.93777 0.94534 0.95129 0.95223 0.97824 0.99591 0.99775 1.00917 1.01702 1.02504 1.03651 1.04126 1.05828 1.06255 1.07295 1.08040 1.09306 1.10145 1.12183 1.13608 1.14277 1.14955 1.16906 1.19303 1.20285 1.22344 1.24788 1.27253 1.29817 1.31052 1.32727 1.33806 1.35110 1.36610 1.39642 1.40897 1.41715 1.42272 1.42734 1.43388 1.44717 1.45223 1.46379 1.47973 1.48460 1.49009 1.50466 1.50709 1.52279 1.52367 1.52578 1.53583 1.54616 1.55195 1.55445 1.56382 1.57400 1.58189 1.58688 1.61006 1.62412 1.63027 1.63905 1.64768 1.66440 1.68193 1.69510 1.70433 1.71029 1.71968 1.72968 1.74406 1.75970 1.76602 1.77387 1.80173 1.80304 1.81020 1.81981 1.84581 1.86399 1.86750 1.89465 1.90912 1.91593 1.93895 1.95009 1.95705 1.96804 1.98374 1.99396 2.00276 2.01511 2.04764 2.05468 2.07178 2.07493 2.09928 2.11061 2.12133 2.15133 2.16353 2.17170 2.17979 2.19525 2.21974 2.22761 2.27289 2.28421 2.30578 2.31007 2.32790 2.33980 2.35708 2.37440 2.38776 2.39623 2.41713 2.43861 2.45299 2.46382 2.47335 2.48415 2.49804 2.51337 2.56823 2.58176 2.59996 2.62935 2.64093 2.65917 2.66992 2.69017 2.70109 2.72157 2.73563 2.74482 2.75015 2.77668 2.77859 2.78626 2.80170 2.82345 2.83397 2.84614 2.86938 2.88012 2.88189 2.90285 2.90908 2.91704 2.93409 2.94873 2.97632 3.01257 3.03182 3.05262 3.06978 3.07579 3.09886 3.13477 3.19231 3.22267 3.29646 3.33773 3.35138 3.37078 3.38064 3.47156 3.49240 3.50381 3.51273 3.57733 3.60619 3.67296 3.70001 3.71701 3.73471 3.74849 3.75782 3.76838 3.76888 3.78296 3.78960 3.87667 3.91300 3.92282 3.92688 3.96173 3.96984 4.00056 4.01833 4.04119 4.10737 4.15286 4.16491 4.17537 4.18625 4.21466 4.26773 4.69406 4.83254 4.86043 4.90935 4.93746 5.05969 5.09312 5.27677 5.77765 6.32561 6.34653 6.36452 6.38820 6.39649 6.41139 6.46412 6.72805 6.74575 9.75884 9.79535 23.49825 23.62767 23.74683 23.79012 23.80640 23.86564 23.87543 23.92832 23.93623 24.04499 24.07413 24.16470 25.88614 25.97449 26.01793 26.04704 26.47293 26.62789 35.56175 50.02335 66.75528 66.76802 66.81736 215.75414 215.79935 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.147589 -0.117746 -0.598150 0.752115 -0.113186 -0.214573 0.707225 0.132957 -0.632490 -0.110361 -0.118666 -0.066686 0.136539 0.178551 0.228708 -0.279967 -0.017861 0.322347 -0.692752 0.195113 0.205619 0.237733 0.046418 -0.300930 -0.789257 0.190916 0.226003 0.137687 0.207106 -0.00000 3.7379 3.2374 0.3053 4.9544 -134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856 -5.7559 -0.1898 5.9457 -11.8033 -5.4270 6.3856 3.7082 13.6733 -10.8238 -34.8270 -22.8207 7.7502 -7.8386 -4.3000 7.0957 5.3621 -8245.5615 -1679.4102 -555.3918 -208.6555 -5.5334 23.9395 22.8143 49.1158 -9.8615 -1609.0207 -1391.7073 -353.0329 78.4338 -21.5045 -5.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-09T00:00:00.000 0 Wavefunction CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.5702335 RMSD=3.732e-09 Dipole=-1.3728217,-0.7958319,1.1320231 Quadrupole=-2.9772898,-2.3831127,5.3604025,-2.4302934,9.6828301,3.6691788 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.2183926023 -0.4294212263 2.0325039532 0 3.2199929184 -0.3449724914 1.6241404652 0 3.0329891855 -0.1036893181 0.2640052852 0 4.2326878196 0.1015318696 -0.6240053314 0 1.7616391114 0.002186599 -0.2905333954 0 0.6366933517 -0.1373356748 0.534818892 0 0.8196952178 -0.3798734619 1.9040794097 0 -0.0315314609 -0.4816962591 2.563698727 0 2.1008267426 -0.4835284834 2.4369129616 0 4.0017440633 -0.2784102301 -1.89920982 0 5.3105624218 -0.5925484002 -0.1884148536 0 4.6041005946 1.406146903 -0.6657145229 0 2.2217391727 -0.6724273893 3.496888685 0 1.6427176259 0.1906528188 -1.3453576692 0 -2.9344841181 0.4478894399 -2.2446343642 0 -2.5711089695 0.5496084483 -1.2262022047 0 -3.1456462506 2.1904359582 -0.6517736424 0 -2.951805883 -0.583211253 -0.2749246623 0 -1.8369878767 -0.5252226035 0.7793013392 0 -2.0904216523 0.1780296829 1.5805861942 0 -1.6398325768 -1.5026651067 1.2182111977 0 -0.6754152319 -0.0544553414 0.0143565894 0 -1.038829319 0.5597627514 -1.1714575642 0 -0.3142050935 1.0296200259 -2.0183391169 0 -4.3649135281 -0.5494014114 0.276574242 0 -2.8263309909 -1.5082690185 -0.8497275566 0 -4.5347320407 0.3189084594 0.9083082724 0 -4.6770255012 -2.0158704474 1.3084938062 0 -5.1041469754 -0.5661413683 -0.5225247025 Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF6 gas 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 798 513 79 79 1694.4397137519 29 29 29 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 -0.0335992444 0.000000 1.081986 0.000000 2.153804 1.393971 0.000000 2.709088 2.505809 1.506637 0.000000 3.408581 2.431726 1.391062 2.495427 0.000000 3.893192 2.811258 2.411785 3.785645 1.402204 0.000000 3.401484 2.416819 2.768536 4.274515 2.418585 1.402565 0.000000 4.283311 3.387311 3.850035 5.355855 3.405326 2.163669 1.081690 0.000000 2.156516 1.390083 2.394730 3.775758 2.791045 2.425180 1.391386 2.136125 0.000000 3.940573 3.609649 2.376660 1.350495 2.772119 4.155474 4.959913 6.018820 4.738937 0.000000 2.480308 2.777973 2.372974 1.353994 3.599860 4.751351 4.958997 6.010356 4.148088 2.176811 0.000000 3.286102 3.197751 2.369045 1.357095 3.192405 4.423114 4.910747 5.956689 4.411751 2.173034 2.172944 0.000000 2.487991 2.147306 3.381290 4.650236 3.874450 3.401845 2.142045 2.446314 1.083444 5.695748 4.809228 5.227177 0.000000 4.292848 3.404792 2.146984 2.690026 1.078108 2.157481 3.400251 4.305332 3.869103 2.468153 3.924921 3.272481 4.952527 0.000000 8.380169 7.312567 6.496788 7.356273 5.105951 4.563021 5.656048 5.693095 6.938212 6.982699 8.561036 7.761540 7.797874 4.671792 0.000000 7.594406 6.516256 5.835532 6.845076 4.466302 3.723316 4.707457 4.677221 6.026008 6.658900 8.031330 7.247857 6.839032 4.230766 1.086090 0.000000 8.264264 7.220072 6.654111 7.668383 5.385200 4.597022 5.372412 5.213182 6.649477 7.663973 8.914436 7.789344 7.363166 5.235324 2.370288 1.830950 0.000000 7.533898 6.461757 6.028114 7.225488 4.749684 3.705647 4.360462 4.073830 5.735250 7.147242 8.262826 7.823170 6.403132 4.780621 2.223336 1.527462 2.805835 0.000000 6.184442 5.130234 4.915272 6.261234 3.791151 2.515815 2.888636 2.538827 4.272681 6.428540 7.213077 6.877927 4.886739 4.139445 3.360898 2.390866 3.336969 1.535439 0.000000 6.354082 5.336284 5.297366 6.696849 4.286068 2.937727 2.980719 2.375032 4.328685 7.030775 7.648380 7.167340 4.794812 4.743167 3.926522 2.871793 3.185390 2.182749 1.095833 0.000000 6.011134 5.012278 4.970202 6.360323 4.013838 2.741117 2.789328 2.332241 4.064038 6.560831 7.149469 7.141223 4.559978 4.496037 4.179962 3.324795 4.404919 2.190005 1.089452 1.777380 0.000000 5.306870 4.224927 3.717124 4.951900 2.456705 1.413994 2.431523 2.663882 3.709502 5.058430 6.013534 5.519886 4.572026 2.698637 3.234004 2.344682 3.403720 2.354829 1.468337 2.123527 2.115816 0.000000 6.235562 5.174116 4.368115 5.319640 2.988234 2.490924 3.714291 4.006330 4.895532 5.161350 6.527555 5.728420 5.826067 2.712412 2.181222 1.533291 2.714377 2.402008 2.370593 2.970743 3.213305 1.384012 0.000000 6.251606 5.258110 4.206803 4.845591 2.889647 2.963884 4.319464 4.833120 5.288787 4.511380 6.133357 5.114792 6.304420 2.233006 2.693600 2.439571 3.351426 3.549318 3.544460 4.102733 4.317987 2.331854 1.209568 0.000000 8.761896 7.706396 7.411328 8.669112 6.177419 5.025193 5.436698 4.900380 6.817419 8.649187 9.686739 9.227962 7.332773 6.266576 3.065487 2.585323 3.139292 1.517289 2.577543 2.720830 3.036685 3.731773 3.793399 4.916114 0.000000 7.687607 6.635610 6.127388 7.243767 4.862473 3.973533 4.706404 4.529485 6.010739 7.016878 8.214920 7.983670 6.713771 4.806702 2.404999 2.107541 3.717737 1.096300 2.144508 3.048211 2.384152 2.736175 2.752350 3.757301 2.134296 0.000000 8.856693 7.815940 7.606847 8.902971 6.417307 5.204930 5.490879 4.864165 6.856470 9.006130 9.948034 9.336910 7.302972 6.576956 3.538146 2.909497 2.804644 2.172445 2.829668 2.538988 3.434329 3.979055 4.074895 5.184903 1.087147 3.057434 0.000000 9.064738 8.078022 8.011974 9.359537 6.934396 5.688855 5.765860 5.050727 7.039935 9.414307 10.198946 10.086972 7.361173 7.200752 4.661682 4.176272 4.886797 2.745197 3.250829 3.402610 3.081570 4.640563 5.101031 6.275112 1.820111 2.888018 2.373097 0.000000 9.667296 8.599325 8.188130 9.361227 6.893173 5.853127 6.404296 5.938294 7.789528 9.213865 10.420101 9.907598 8.356769 6.838858 2.949806 2.855931 3.383955 2.166603 3.517208 3.749587 3.988573 4.490404 4.267972 5.265687 1.088717 2.486586 1.776184 2.374190 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1231,2.1312,.9607;-3.1543,1.6915,.7641;-3.0552,.4841,.0746;-4.3109,-.2373,-.3407;-1.8233,-.1012,-.1992;-.6487,.5358,.2261;-.7432,1.7507,.9205;.1473,2.2571,1.2677;-1.9862,2.3187,1.182;-4.1332,-.9849,-1.4513;-5.328,.6199,-.5936;-4.7468,-1.0783,.6312;-2.0387,3.2584,1.7187;-1.7725,-1.0365,-.7329;2.7297,-2.226,-1.1081;2.4191,-1.4864,-.3759;2.9446,-2.142,1.2509;2.9066,-.0616,-.6314;1.8506,.7888,.0894;2.1139,.9313,1.1436;1.7258,1.7653,-.3772;.6269,-.0117,-.0433;.8936,-1.3381,-.3349;.101,-2.2328,-.5205;4.3449,.2338,-.249;2.7942,.1017,-1.7096;4.5073,.1471,.8224;4.7846,1.9393,-.7083;5.0384,-.4204,-.7747; 0.6033685 0.1371653 0.1219078 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= 494 RedAO= T EigKep= 1.32D-06 NBF= 494 NBsUse= 492 1.00D-06 EigRej= 9.80D-07 NBFU= 492 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= 503 503 503 503 503 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.57023354813 -1813.57023355 1 1.808136672616e+03 -7.671137433333e+03 2.355024412661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324084886 LenY= 11323821204 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 4.6721 265.37 0.2281 0.000 78 80 -0.24296 79 80 0.62565 79 81 -0.16554 -1813.39853724 2 Singlet-A 4.6816 264.83 0.0259 0.000 77 80 -0.30733 78 80 0.55771 79 80 0.23556 3 Singlet-A 4.8270 256.86 0.0423 0.000 77 80 0.29856 77 82 0.10189 79 80 0.19203 79 81 0.59021 4 Singlet-A 5.5879 221.88 0.0366 0.000 77 80 0.36528 78 80 0.24050 78 81 -0.16647 79 81 -0.22309 79 82 0.45328 5 Singlet-A 5.6883 217.96 0.0314 0.000 77 80 0.37611 78 80 0.11835 78 81 0.43631 79 81 -0.14846 79 82 -0.30857 6 Singlet-A 5.7387 216.05 0.0510 0.000 77 80 0.11616 77 81 0.39506 78 80 0.16854 78 81 -0.38627 79 82 -0.35075 7 Singlet-A 5.8068 213.52 0.0041 0.000 79 83 0.66749 79 84 -0.17929 8 Singlet-A 5.9801 207.33 0.0016 0.000 79 83 0.19629 79 84 0.64434 79 85 -0.18520 9 Singlet-A 6.0493 204.96 0.0005 0.000 72 80 -0.13743 73 80 0.26906 74 80 0.13023 75 80 0.17630 76 80 0.56140 76 82 -0.10137 10 Singlet-A 6.1819 200.56 0.0072 0.000 72 80 0.21343 73 80 0.33975 74 80 -0.20083 77 82 -0.22655 78 82 0.45686 PT8142S Thu Feb 9 00:28:46 2023 -101.56861 -101.56341 -24.71698 -24.71662 -24.71203 -19.12844 -14.39305 -10.43484 -10.31115 -10.27467 -10.26204 -10.25470 -10.24963 -10.23800 -10.21978 -10.20872 -10.20618 -10.20424 -10.20417 -9.48300 -9.47774 -7.24772 -7.24234 -7.23764 -7.23757 -7.23251 -7.23237 -1.32144 -1.23540 -1.23044 -1.08398 -1.00105 -0.91276 -0.88907 -0.87572 -0.82409 -0.80434 -0.77736 -0.74937 -0.71826 -0.71415 -0.66509 -0.64963 -0.62041 -0.61270 -0.59957 -0.59444 -0.56407 -0.54276 -0.53515 -0.52562 -0.50962 -0.49626 -0.48581 -0.47861 -0.47399 -0.47202 -0.46230 -0.45866 -0.45192 -0.44200 -0.43740 -0.43384 -0.42855 -0.42475 -0.41849 -0.40442 -0.39984 -0.39662 -0.38585 -0.37984 -0.34159 -0.33396 -0.33035 -0.32641 -0.32110 -0.29167 -0.28633 -0.25710 -0.06779 -0.05053 -0.02861 -0.02163 -0.01319 -0.00250 0.00492 0.01322 0.01536 0.02184 0.02990 0.03918 0.04107 0.04202 0.04686 0.05290 0.06218 0.06348 0.06691 0.07086 0.07670 0.07807 0.08404 0.08495 0.09110 0.09449 0.09735 0.10154 0.10321 0.11009 0.11078 0.11721 0.12179 0.12215 0.12855 0.13183 0.13605 0.13834 0.13899 0.14399 0.14633 0.15042 0.15225 0.15599 0.16010 0.16694 0.16843 0.17410 0.17824 0.18222 0.18332 0.18803 0.19295 0.19501 0.19900 0.20404 0.20560 0.20987 0.21369 0.21480 0.21808 0.22359 0.22510 0.23030 0.23129 0.23519 0.23815 0.24362 0.24897 0.25312 0.25682 0.26524 0.26686 0.26827 0.27353 0.27862 0.28372 0.28874 0.29342 0.29673 0.29882 0.31052 0.31153 0.31580 0.32708 0.33248 0.33537 0.33812 0.35290 0.35695 0.36020 0.36690 0.36983 0.37750 0.38131 0.38625 0.39095 0.40012 0.40664 0.41098 0.41545 0.42089 0.43035 0.43655 0.44105 0.44590 0.45761 0.45999 0.46341 0.46844 0.47281 0.48122 0.48701 0.49253 0.49312 0.50647 0.52047 0.52100 0.53100 0.53227 0.54062 0.54879 0.55476 0.56517 0.57082 0.58473 0.59407 0.60176 0.60683 0.61615 0.62149 0.62613 0.63461 0.63901 0.64902 0.65627 0.66245 0.66809 0.66817 0.67746 0.69107 0.69854 0.70520 0.71119 0.71358 0.72026 0.73220 0.73864 0.74319 0.75183 0.75271 0.76877 0.79116 0.79927 0.82382 0.82719 0.83658 0.85260 0.86280 0.86881 0.87561 0.88172 0.88895 0.89299 0.90293 0.91071 0.91787 0.93202 0.93777 0.94534 0.95129 0.95223 0.97824 0.99591 0.99775 1.00917 1.01702 1.02504 1.03651 1.04126 1.05828 1.06255 1.07295 1.08040 1.09306 1.10145 1.12183 1.13608 1.14277 1.14955 1.16906 1.19303 1.20285 1.22344 1.24788 1.27253 1.29817 1.31052 1.32727 1.33806 1.35110 1.36610 1.39642 1.40897 1.41715 1.42272 1.42734 1.43388 1.44717 1.45223 1.46379 1.47973 1.48460 1.49009 1.50466 1.50709 1.52279 1.52367 1.52578 1.53583 1.54616 1.55195 1.55445 1.56382 1.57400 1.58189 1.58688 1.61006 1.62412 1.63027 1.63905 1.64768 1.66440 1.68193 1.69510 1.70433 1.71029 1.71968 1.72968 1.74406 1.75970 1.76602 1.77387 1.80173 1.80304 1.81020 1.81981 1.84581 1.86399 1.86750 1.89465 1.90912 1.91593 1.93895 1.95009 1.95705 1.96804 1.98374 1.99396 2.00276 2.01511 2.04764 2.05468 2.07178 2.07493 2.09928 2.11061 2.12133 2.15133 2.16353 2.17170 2.17979 2.19525 2.21974 2.22761 2.27289 2.28421 2.30578 2.31007 2.32790 2.33980 2.35708 2.37440 2.38776 2.39623 2.41713 2.43861 2.45299 2.46382 2.47335 2.48415 2.49804 2.51337 2.56823 2.58176 2.59996 2.62935 2.64093 2.65917 2.66992 2.69017 2.70109 2.72157 2.73563 2.74482 2.75015 2.77668 2.77859 2.78626 2.80170 2.82345 2.83397 2.84614 2.86938 2.88012 2.88189 2.90285 2.90908 2.91704 2.93409 2.94873 2.97632 3.01257 3.03182 3.05262 3.06978 3.07579 3.09886 3.13477 3.19231 3.22267 3.29646 3.33773 3.35138 3.37078 3.38064 3.47156 3.49240 3.50381 3.51273 3.57733 3.60619 3.67296 3.70001 3.71701 3.73471 3.74849 3.75782 3.76838 3.76888 3.78296 3.78960 3.87667 3.91300 3.92282 3.92688 3.96173 3.96984 4.00056 4.01833 4.04119 4.10737 4.15286 4.16491 4.17537 4.18625 4.21466 4.26773 4.69406 4.83254 4.86043 4.90935 4.93746 5.05969 5.09312 5.27677 5.77765 6.32561 6.34653 6.36452 6.38820 6.39649 6.41139 6.46412 6.72805 6.74575 9.75884 9.79535 23.49825 23.62767 23.74683 23.79012 23.80640 23.86564 23.87543 23.92832 23.93623 24.04499 24.07413 24.16470 25.88614 25.97449 26.01793 26.04704 26.47293 26.62789 35.56175 50.02335 66.75528 66.76802 66.81736 215.75414 215.79935 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.147589 -0.117746 -0.598150 0.752115 -0.113186 -0.214573 0.707225 0.132957 -0.632490 -0.110361 -0.118666 -0.066686 0.136539 0.178551 0.228708 -0.279967 -0.017861 0.322347 -0.692753 0.195113 0.205619 0.237733 0.046418 -0.300930 -0.789257 0.190916 0.226003 0.137687 0.207106 -0.00000 3.7379 3.2374 0.3053 4.9544 -134.5286 -128.9624 -122.8269 -11.8033 -5.4270 6.3856 -5.7559 -0.1898 5.9457 -11.8033 -5.4270 6.3856 3.7082 13.6733 -10.8238 -34.8270 -22.8207 7.7502 -7.8386 -4.3000 7.0957 5.3621 -8245.5615 -1679.4102 -555.3918 -208.6555 -5.5334 23.9395 22.8143 49.1158 -9.8615 -1609.0207 -1391.7073 -353.0329 78.4338 -21.5045 -5.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-09T00:00:00.000 0 Electronic spectrum CONF6gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.5702335 RMSD=4.860e-09 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.2183926023 -0.4294212263 2.0325039532 0 3.2199929184 -0.3449724914 1.6241404652 0 3.0329891855 -0.1036893181 0.2640052852 0 4.2326878196 0.1015318696 -0.6240053314 0 1.7616391114 0.002186599 -0.2905333954 0 0.6366933517 -0.1373356748 0.534818892 0 0.8196952178 -0.3798734619 1.9040794097 0 -0.0315314609 -0.4816962591 2.563698727 0 2.1008267426 -0.4835284834 2.4369129616 0 4.0017440633 -0.2784102301 -1.89920982 0 5.3105624218 -0.5925484002 -0.1884148536 0 4.6041005946 1.406146903 -0.6657145229 0 2.2217391727 -0.6724273893 3.496888685 0 1.6427176259 0.1906528188 -1.3453576692 0 -2.9344841181 0.4478894399 -2.2446343642 0 -2.5711089695 0.5496084483 -1.2262022047 0 -3.1456462506 2.1904359582 -0.6517736424 0 -2.951805883 -0.583211253 -0.2749246623 0 -1.8369878767 -0.5252226035 0.7793013392 0 -2.0904216523 0.1780296829 1.5805861942 0 -1.6398325768 -1.5026651067 1.2182111977 0 -0.6754152319 -0.0544553414 0.0143565894 0 -1.038829319 0.5597627514 -1.1714575642 0 -0.3142050935 1.0296200259 -2.0183391169 0 -4.3649135281 -0.5494014114 0.276574242 0 -2.8263309909 -1.5082690185 -0.8497275566 0 -4.5347320407 0.3189084594 0.9083082724 0 -4.6770255012 -2.0158704474 1.3084938062 0 -5.1041469754 -0.5661413683 -0.5225247025 Gaussian 16 9-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C12H10Cl2F3NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2184,-.4294,2.0325;3.22,-.345,1.6241;3.033,-.1037,.264;4.2327,.1015,-.624;1.7616,.0022,-.2905;.6367,-.1373,.5348;.8197,-.3799,1.9041;-.0315,-.4817,2.5637;2.1008,-.4835,2.4369;4.0017,-.2784,-1.8992;5.3106,-.5925,-.1884;4.6041,1.4061,-.6657;2.2217,-.6724,3.4969;1.6427,.1907,-1.3454;-2.9345,.4479,-2.2446;-2.5711,.5496,-1.2262;-3.1456,2.1904,-.6518;-2.9518,-.5832,-.2749;-1.837,-.5252,.7793;-2.0904,.178,1.5806;-1.6398,-1.5027,1.2182;-.6754,-.0545,.0144;-1.0388,.5598,-1.1715;-.3142,1.0296,-2.0183;-4.3649,-.5494,.2766;-2.8263,-1.5083,-.8497;-4.5347,.3189,.9083;-4.677,-2.0159,1.3085;-5.1041,-.5661,-.5225; oldchk=/home/mleiferm/archivo/herbicides/group12/flurochloridone/gaussian/gas/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF6 gas 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 1 12 35 12 12 1 1 14 12 16 12 1 1 35 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 1 0 3 0 0 1 1 2 0 0 0 1 1 3 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 847 A 847 1246 961 79 79 1694.4397137519 29 29 29 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 -0.0335992444 0.000000 1.081986 0.000000 2.153804 1.393971 0.000000 2.709088 2.505809 1.506637 0.000000 3.408581 2.431726 1.391062 2.495427 0.000000 3.893192 2.811258 2.411785 3.785645 1.402204 0.000000 3.401484 2.416819 2.768536 4.274515 2.418585 1.402565 0.000000 4.283311 3.387311 3.850035 5.355855 3.405326 2.163669 1.081690 0.000000 2.156516 1.390083 2.394730 3.775758 2.791045 2.425180 1.391386 2.136125 0.000000 3.940573 3.609649 2.376660 1.350495 2.772119 4.155474 4.959913 6.018820 4.738937 0.000000 2.480308 2.777973 2.372974 1.353994 3.599860 4.751351 4.958997 6.010356 4.148088 2.176811 0.000000 3.286102 3.197751 2.369045 1.357095 3.192405 4.423114 4.910747 5.956689 4.411751 2.173034 2.172944 0.000000 2.487991 2.147306 3.381290 4.650236 3.874450 3.401845 2.142045 2.446314 1.083444 5.695748 4.809228 5.227177 0.000000 4.292848 3.404792 2.146984 2.690026 1.078108 2.157481 3.400251 4.305332 3.869103 2.468153 3.924921 3.272481 4.952527 0.000000 8.380169 7.312567 6.496788 7.356273 5.105951 4.563021 5.656048 5.693095 6.938212 6.982699 8.561036 7.761540 7.797874 4.671792 0.000000 7.594406 6.516256 5.835532 6.845076 4.466302 3.723316 4.707457 4.677221 6.026008 6.658900 8.031330 7.247857 6.839032 4.230766 1.086090 0.000000 8.264264 7.220072 6.654111 7.668383 5.385200 4.597022 5.372412 5.213182 6.649477 7.663973 8.914436 7.789344 7.363166 5.235324 2.370288 1.830950 0.000000 7.533898 6.461757 6.028114 7.225488 4.749684 3.705647 4.360462 4.073830 5.735250 7.147242 8.262826 7.823170 6.403132 4.780621 2.223336 1.527462 2.805835 0.000000 6.184442 5.130234 4.915272 6.261234 3.791151 2.515815 2.888636 2.538827 4.272681 6.428540 7.213077 6.877927 4.886739 4.139445 3.360898 2.390866 3.336969 1.535439 0.000000 6.354082 5.336284 5.297366 6.696849 4.286068 2.937727 2.980719 2.375032 4.328685 7.030775 7.648380 7.167340 4.794812 4.743167 3.926522 2.871793 3.185390 2.182749 1.095833 0.000000 6.011134 5.012278 4.970202 6.360323 4.013838 2.741117 2.789328 2.332241 4.064038 6.560831 7.149469 7.141223 4.559978 4.496037 4.179962 3.324795 4.404919 2.190005 1.089452 1.777380 0.000000 5.306870 4.224927 3.717124 4.951900 2.456705 1.413994 2.431523 2.663882 3.709502 5.058430 6.013534 5.519886 4.572026 2.698637 3.234004 2.344682 3.403720 2.354829 1.468337 2.123527 2.115816 0.000000 6.235562 5.174116 4.368115 5.319640 2.988234 2.490924 3.714291 4.006330 4.895532 5.161350 6.527555 5.728420 5.826067 2.712412 2.181222 1.533291 2.714377 2.402008 2.370593 2.970743 3.213305 1.384012 0.000000 6.251606 5.258110 4.206803 4.845591 2.889647 2.963884 4.319464 4.833120 5.288787 4.511380 6.133357 5.114792 6.304420 2.233006 2.693600 2.439571 3.351426 3.549318 3.544460 4.102733 4.317987 2.331854 1.209568 0.000000 8.761896 7.706396 7.411328 8.669112 6.177419 5.025193 5.436698 4.900380 6.817419 8.649187 9.686739 9.227962 7.332773 6.266576 3.065487 2.585323 3.139292 1.517289 2.577543 2.720830 3.036685 3.731773 3.793399 4.916114 0.000000 7.687607 6.635610 6.127388 7.243767 4.862473 3.973533 4.706404 4.529485 6.010739 7.016878 8.214920 7.983670 6.713771 4.806702 2.404999 2.107541 3.717737 1.096300 2.144508 3.048211 2.384152 2.736175 2.752350 3.757301 2.134296 0.000000 8.856693 7.815940 7.606847 8.902971 6.417307 5.204930 5.490879 4.864165 6.856470 9.006130 9.948034 9.336910 7.302972 6.576956 3.538146 2.909497 2.804644 2.172445 2.829668 2.538988 3.434329 3.979055 4.074895 5.184903 1.087147 3.057434 0.000000 9.064738 8.078022 8.011974 9.359537 6.934396 5.688855 5.765860 5.050727 7.039935 9.414307 10.198946 10.086972 7.361173 7.200752 4.661682 4.176272 4.886797 2.745197 3.250829 3.402610 3.081570 4.640563 5.101031 6.275112 1.820111 2.888018 2.373097 0.000000 9.667296 8.599325 8.188130 9.361227 6.893173 5.853127 6.404296 5.938294 7.789528 9.213865 10.420101 9.907598 8.356769 6.838858 2.949806 2.855931 3.383955 2.166603 3.517208 3.749587 3.988573 4.490404 4.267972 5.265687 1.088717 2.486586 1.776184 2.374190 0.000000 C12H10Cl2F3NO 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 0 302.0357096 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;18;19;23;25;17;28;10;11;12;22;24;1;8;13;14;15;20;21;26;27;29/rA:29nH0C0C0C0C0C0C0H0C0F0F0F0H0H0H0C0Cl0C0C0H0H0N0C0O0C0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1231,2.1312,.9607;-3.1543,1.6915,.7641;-3.0552,.4841,.0746;-4.3109,-.2373,-.3407;-1.8233,-.1012,-.1992;-.6487,.5358,.2261;-.7432,1.7507,.9205;.1473,2.2571,1.2677;-1.9862,2.3187,1.182;-4.1332,-.9849,-1.4513;-5.328,.6199,-.5936;-4.7468,-1.0783,.6312;-2.0387,3.2584,1.7187;-1.7725,-1.0365,-.7329;2.7297,-2.226,-1.1081;2.4191,-1.4864,-.3759;2.9446,-2.142,1.2509;2.9066,-.0616,-.6314;1.8506,.7888,.0894;2.1139,.9313,1.1436;1.7258,1.7653,-.3772;.6269,-.0117,-.0433;.8936,-1.3381,-.3349;.101,-2.2328,-.5205;4.3449,.2338,-.249;2.7942,.1017,-1.7096;4.5073,.1471,.8224;4.7846,1.9393,-.7083;5.0384,-.4204,-.7747; 0.6033685 0.1371653 0.1219078 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= 847 RedAO= T EigKep= 1.11D-06 NBF= 847 NBsUse= 844 1.00D-06 EigRej= 8.83D-07 NBFU= 844 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= 938 938 938 938 938 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1813.57286790646 -1813.60503320005 -0.032165293593 -1813.63692465458 -0.031891454527 -1813.63775360075 -0.000828946173 -1813.63783837084 -0.000084770088 -1813.63784671351 -0.000008342670 -1813.63784836044 -0.000001646927 -1813.63784844243 -0.000000081994 -1813.63784846742 -0.000000024990 -1813.63784846805 -0.000000000629 -1813.63784846821 -0.000000000165 -1813.63784846811 0.000000000100 -1813.63784847 12 1.807823677241e+03 -7.671365489992e+03 2.355497849775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322757490 LenY= 11321833008 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.10199 0.10845 0.11266 0.11567 0.11965 0.12189 0.12494 0.12976 0.13379 0.13552 0.13590 0.14198 0.14323 0.14688 0.14881 0.15420 0.15658 0.16187 0.16497 0.17116 0.17402 0.17656 0.17935 0.18225 0.18867 0.18935 0.19381 0.19766 0.20231 0.20366 0.20815 0.21028 0.21348 0.21523 0.21840 0.22124 0.22467 0.22824 0.23181 0.23406 0.24023 0.24589 0.24976 0.25502 0.25638 0.25754 0.26170 0.26817 0.27254 0.27516 0.28065 0.28246 0.28583 0.29003 0.29359 0.29459 0.30057 0.30900 0.31111 0.31771 0.32223 0.32569 0.32739 0.33592 0.33904 0.34071 0.34724 0.35014 0.35377 0.35661 0.35917 0.36451 0.36484 0.36875 0.37130 0.37430 0.37565 0.37975 0.38071 0.39061 0.39450 0.40092 0.40256 0.40674 0.41563 0.42310 0.42520 0.43236 0.43329 0.44024 0.44497 0.44712 0.45192 0.45506 0.45879 0.46249 0.46730 0.47508 0.47936 0.48278 0.48597 0.49536 0.50517 0.50851 0.51262 0.51612 0.52100 0.52634 0.53306 0.53449 0.53972 0.54050 0.54924 0.55315 0.55619 0.56260 0.56445 0.56962 0.57168 0.57695 0.58750 0.59033 0.59661 0.60187 0.60885 0.61502 0.61832 0.62297 0.62846 0.63259 0.63875 0.64371 0.64961 0.65546 0.65745 0.66491 0.66683 0.67055 0.67177 0.68098 0.68690 0.69401 0.69904 0.70336 0.71081 0.72120 0.72690 0.73082 0.73473 0.74325 0.74998 0.75540 0.76884 0.77131 0.77589 0.78013 0.78678 0.79626 0.80209 0.81109 0.81853 0.82302 0.82602 0.83965 0.84777 0.85923 0.87264 0.87289 0.88516 0.88923 0.90152 0.91542 0.92071 0.93040 0.93698 0.94651 0.95270 0.95825 0.96368 0.97216 0.99076 0.99571 1.01203 1.02301 1.02600 1.03834 1.04204 1.04824 1.06351 1.07119 1.08193 1.08911 1.09329 1.10183 1.10346 1.10751 1.11011 1.11993 1.12277 1.12881 1.13981 1.14281 1.14751 1.15339 1.16067 1.16216 1.16920 1.17639 1.18305 1.18809 1.18993 1.19340 1.20136 1.20433 1.21108 1.21690 1.22452 1.22567 1.23195 1.23786 1.24474 1.25020 1.25505 1.26072 1.26658 1.27272 1.27873 1.28416 1.28709 1.29290 1.29967 1.30253 1.30680 1.31305 1.32059 1.32670 1.33002 1.33270 1.34588 1.35036 1.35131 1.36364 1.36738 1.37166 1.37512 1.37577 1.38001 1.39547 1.39677 1.40070 1.40803 1.41030 1.41651 1.42400 1.42817 1.43286 1.43823 1.44491 1.44783 1.45594 1.45987 1.47044 1.47213 1.47986 1.48179 1.48908 1.49303 1.50992 1.51527 1.51912 1.52157 1.52678 1.54045 1.55082 1.55664 1.56900 1.57505 1.59539 1.59905 1.60261 1.61637 1.62866 1.63438 1.64031 1.64453 1.65184 1.66088 1.67257 1.68889 1.69097 1.70550 1.71300 1.71529 1.72690 1.73477 1.74203 1.74740 1.76025 1.79058 1.79301 1.79997 1.81858 1.82034 1.82636 1.84137 1.84307 1.86187 1.87221 1.88308 1.88924 1.89922 1.91162 1.92505 1.93191 1.94390 1.95842 1.97554 1.98554 1.98854 2.01589 2.02030 2.03008 2.03107 2.04276 2.05244 2.05894 2.06406 2.07809 2.08128 2.09355 2.10382 2.12040 2.13490 2.14353 2.14575 2.15485 2.16769 2.17574 2.18121 2.18762 2.20990 2.21709 2.22650 2.24168 2.24839 2.26763 2.29166 2.29725 2.31079 2.31462 2.32459 2.32645 2.33691 2.35156 2.35242 2.37343 2.38239 2.39821 2.40324 2.41438 2.41969 2.44613 2.45620 2.46313 2.47246 2.47467 2.48919 2.51613 2.53357 2.54177 2.56557 2.57052 2.58234 2.60052 2.64027 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4.29310 4.30138 4.32937 4.33177 4.34030 4.35390 4.39686 4.42708 4.43577 4.44689 4.45636 4.47253 4.49192 4.50098 4.50531 4.53641 4.54101 4.54365 4.56902 4.57925 4.59143 4.60199 4.63362 4.64865 4.65398 4.65875 4.67063 4.68418 4.69775 4.70473 4.71184 4.71981 4.73730 4.74327 4.74923 4.77028 4.77067 4.78569 4.79631 4.81616 4.83554 4.84615 4.85658 4.88055 4.90149 4.92951 4.93486 4.94028 4.95732 4.97263 5.01932 5.07735 5.10892 5.12059 5.14266 5.15535 5.16635 5.17225 5.17425 5.18862 5.19385 5.21641 5.23540 5.24780 5.26789 5.30797 5.31541 5.35895 5.36528 5.40708 5.41289 5.47374 5.52716 5.58421 5.62382 5.65687 5.67312 5.68825 5.69729 5.71258 5.73234 5.73925 5.76949 5.79259 5.84513 5.91712 5.96483 5.96813 6.05847 6.18054 6.29366 6.35552 6.41166 6.48155 6.48804 6.52742 6.53319 6.53528 6.58517 6.59323 6.59681 6.60526 6.61401 6.62756 6.63740 6.67753 6.68498 6.72477 6.73515 6.74026 6.75922 6.78870 6.83561 6.83773 6.85112 6.87586 6.90273 6.92681 7.05482 7.07524 7.11029 7.13260 7.14335 7.15522 7.15805 7.18788 7.22129 7.26259 7.26681 7.28024 7.30895 7.31755 7.33296 7.34842 7.35496 7.36212 7.36822 7.40659 7.42051 7.44635 7.45894 7.47347 7.49201 7.50195 7.51121 7.54105 7.55182 7.58162 7.62126 7.62969 7.67299 7.67659 7.68951 7.71242 7.75213 7.79619 7.81673 7.84308 7.85059 7.90325 7.91968 7.94297 7.94990 7.95984 7.99715 8.02415 8.04102 8.09335 8.11024 8.12018 8.14103 8.17860 8.29412 8.30612 8.36501 8.41704 8.46110 8.47881 8.57017 8.63193 8.91324 8.99589 9.09570 9.13001 9.37604 10.01486 10.05858 10.53071 10.60143 10.90404 11.31946 11.44526 14.40863 14.47476 14.68863 14.85495 15.07447 19.29140 19.30205 19.32151 19.35180 19.35346 19.35967 19.37358 19.37902 19.40397 19.45617 19.45777 19.46609 19.62664 19.85381 19.86513 24.07550 24.18133 24.31260 24.42111 24.45758 24.52339 24.94736 24.98809 25.13508 25.35784 25.40566 25.77729 26.07340 26.20798 26.38176 26.51760 27.99802 28.16657 36.10572 50.47438 66.96778 67.03696 67.05717 216.04946 216.09632 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.147095 -0.364941 0.605194 1.522682 -0.636025 0.423310 -0.370915 0.144561 0.100318 -0.504560 -0.510911 -0.445092 0.137412 0.176788 0.138656 -0.262892 -0.407659 0.665319 -0.208443 0.153833 0.190870 -0.833972 1.039557 -0.740706 -0.289017 0.149222 0.217985 -0.399467 0.161798 -0.00000 3.6394 3.1108 0.2763 4.7957 -133.2296 -128.3803 -122.2539 -11.3648 -5.2631 6.0374 -5.2750 -0.4257 5.7007 -11.3648 -5.2631 6.0374 1.4172 11.6937 -11.1879 -34.2909 -22.3332 6.6480 -8.7013 -4.7779 6.7125 5.4653 -8172.7719 -1674.8522 -553.5809 -196.7769 -4.2343 25.7264 20.5173 49.9236 -9.9705 -1598.1052 -1384.1234 -352.4947 74.6380 -19.8308 -3.9037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-09T00:00:00.000 0 Single Point CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1813.6378485 RMSD=4.143e-09 Dipole=-1.337841,-0.7707433,1.0844528 Quadrupole=-2.6702222,-2.295764,4.9659861,-2.3051345,9.3161,3.5974103 PG=C01 [X(C12H10Cl2F3N1O1)] 0 4.2183926023 -0.4294212263 2.0325039532 0 3.2199929184 -0.3449724914 1.6241404652 0 3.0329891855 -0.1036893181 0.2640052852 0 4.2326878196 0.1015318696 -0.6240053314 0 1.7616391114 0.002186599 -0.2905333954 0 0.6366933517 -0.1373356748 0.534818892 0 0.8196952178 -0.3798734619 1.9040794097 0 -0.0315314609 -0.4816962591 2.563698727 0 2.1008267426 -0.4835284834 2.4369129616 0 4.0017440633 -0.2784102301 -1.89920982 0 5.3105624218 -0.5925484002 -0.1884148536 0 4.6041005946 1.406146903 -0.6657145229 0 2.2217391727 -0.6724273893 3.496888685 0 1.6427176259 0.1906528188 -1.3453576692 0 -2.9344841181 0.4478894399 -2.2446343642 0 -2.5711089695 0.5496084483 -1.2262022047 0 -3.1456462506 2.1904359582 -0.6517736424 0 -2.951805883 -0.583211253 -0.2749246623 0 -1.8369878767 -0.5252226035 0.7793013392 0 -2.0904216523 0.1780296829 1.5805861942 0 -1.6398325768 -1.5026651067 1.2182111977 0 -0.6754152319 -0.0544553414 0.0143565894 0 -1.038829319 0.5597627514 -1.1714575642 0 -0.3142050935 1.0296200259 -2.0183391169 0 -4.3649135281 -0.5494014114 0.276574242 0 -2.8263309909 -1.5082690185 -0.8497275566 0 -4.5347320407 0.3189084594 0.9083082724 0 -4.6770255012 -2.0158704474 1.3084938062 0 -5.1041469754 -0.5661413683 -0.5225247025