Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF39 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6723;1.36,-.8588,-1.1946;1.5912,-.1724,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7967,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141454/Gau-6693.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141454/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF39 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 5 7 8 9 9 10 10 12 12 12 13 16 16 18 20 2 3 4 5 6 15 17 18 16 10 20 11 14 13 14 15 18 17 19 19 21 1.4027 1.4037 1.4164 1.4537 0.9627 1.8805 1.8113 0.9617 0.9621 1.8325 0.9744 0.9619 0.9808 0.9754 1.8037 0.9741 1.8864 0.9775 1.7721 0.9815 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 15 9 9 11 13 13 14 12 8 8 17 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 6 15 17 15 17 17 11 14 14 14 15 15 18 17 19 19 13 19 19 21 109.5244 108.5818 107.7855 107.6686 111.7151 111.5163 112.6764 119.2138 117.0834 103.5373 113.037 88.6027 97.2266 98.9269 103.3403 89.2075 103.4157 94.4187 162.6304 103.9689 102.6123 100.8627 91.6483 103.8324 91.9012 103.1472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 10 10 5 5 16 10 10 5 5 16 9 14 15 17 19 9 14 15 17 19 20 12 12 16 18 20 12 12 16 18 1 1 9 10 9 1 1 9 10 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8363 177.8893 174.0926 174.9497 181.6847 186.9913 171.4127 179.5801 182.6658 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 2 2 2 3 3 3 4 4 4 1 1 6 6 17 17 1 1 6 6 15 15 9 9 11 11 11 14 14 15 12 12 8 8 17 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 20 20 13 13 18 18 18 18 18 18 6 15 17 6 15 17 6 15 17 13 14 13 14 13 14 8 19 8 19 8 19 13 15 13 15 21 21 18 18 7 19 7 13 7 13 165.598 -72.7805 31.9677 45.2303 166.8518 -88.4 -75.3119 46.3096 151.0578 122.7183 33.4038 -109.124 161.5615 3.7557 -85.5588 -10.6307 -115.4732 -145.4843 109.6732 110.8405 5.998 -174.5352 -71.1999 -75.3963 27.939 -50.4558 53.8029 31.3796 -62.9741 -40.1609 63.7415 -22.4932 -113.8303 84.1226 -7.2145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 649.9848949966 21 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=141 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= 286 RedAO= T EigKep= 2.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 46 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00116 0.00175 0.00423 0.00451 0.00544 0.00720 0.00961 0.01234 0.01330 0.01588 0.01815 0.02173 0.02554 0.02891 0.03419 0.03515 0.04454 0.04580 0.04945 0.05237 0.05464 0.06144 0.06299 0.06433 0.07168 0.07287 0.08053 0.08443 0.09274 0.09575 0.09723 0.10283 0.13198 0.13294 0.14775 0.17970 0.20329 0.22907 0.24717 0.26517 0.28794 0.34783 0.43038 0.44898 0.49058 0.49755 0.51531 0.52209 0.53269 0.54403 0.54877 0.55046 0.55342 0.56254 0.62824 1.93890 -3.80585440e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69120 2.67801 2.70859 2.73181 1.82336 3.49008 3.39409 1.82370 1.82412 3.55082 1.84819 1.83365 1.85797 1.85131 3.41874 1.84964 3.48584 1.85708 3.36786 1.86046 1.83291 1.89695 1.89114 1.88585 1.87455 1.96202 1.95163 1.95264 2.14286 1.94721 1.93387 1.93216 1.50512 1.59523 1.67645 1.79134 1.81147 1.81503 1.61816 2.98321 1.82938 1.92701 1.79484 1.88387 1.83422 1.60822 1.79426 2.91901 2.91988 3.13353 3.09541 3.04082 3.14636 3.14263 3.02001 3.18832 3.26777 3.10924 -0.80831 0.93389 1.01604 -2.90151 -1.15931 -1.09422 1.27142 3.01362 2.00071 0.18428 -1.87881 2.58795 0.04483 -1.77160 -0.11482 -2.11984 -2.31688 1.96129 2.03964 0.03463 -3.03541 -1.21999 -1.43500 0.38042 -0.44760 1.34109 1.38187 -0.30056 -1.69574 0.16512 -0.03680 -1.92017 1.89699 0.01362 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00007 -0.00000 -0.00000 0.00009 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00007 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00008 -0.00006 0.00007 -0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00004 -0.00000 0.00004 -0.00002 0.00001 -0.00006 -0.00006 -0.00014 -0.00015 -0.00010 -0.00011 0.00016 0.00014 0.00015 0.00013 0.00011 0.00009 0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00004 0.00052 0.00045 -0.00039 -0.00039 -0.00004 -0.00012 -0.00001 -0.00009 -0.00003 0.00004 -0.00004 -0.00004 0.00000 0.00037 -0.00028 -0.00001 -0.00001 0.00027 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00011 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00005 -0.00005 -0.00037 0.00014 0.00015 0.00014 0.00007 -0.00015 -0.00016 -0.00001 -0.00008 0.00001 0.00016 0.00009 0.00004 0.00011 0.00003 0.00020 -0.00002 -0.00020 -0.00002 -0.00009 0.00012 0.00004 0.00011 0.00019 0.00004 0.00002 -0.00017 0.00023 -0.00012 -0.00008 -0.00033 -0.00033 -0.00008 -0.00034 -0.00034 -0.00004 -0.00030 -0.00030 0.00011 0.00017 -0.00018 -0.00012 -0.00002 0.00004 0.00067 0.00049 0.00050 0.00032 0.00032 0.00014 -0.00008 -0.00002 -0.00024 -0.00019 -0.00006 -0.00007 -0.00022 -0.00037 0.00052 0.00045 -0.00023 -0.00042 -0.00010 -0.00029 -0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00043 -0.00035 -0.00001 -0.00001 0.00035 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00012 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00006 -0.00008 -0.00043 0.00018 0.00019 0.00016 0.00010 -0.00017 -0.00015 -0.00002 -0.00008 0.00001 0.00022 0.00012 0.00005 0.00011 0.00004 0.00027 -0.00003 -0.00021 -0.00003 -0.00015 0.00016 0.00003 0.00013 0.00020 0.00004 0.00010 -0.00023 0.00030 -0.00015 -0.00006 -0.00038 -0.00034 -0.00006 -0.00037 -0.00034 -0.00000 -0.00032 -0.00029 0.00005 0.00010 -0.00032 -0.00027 -0.00012 -0.00006 0.00083 0.00063 0.00065 0.00045 0.00042 0.00023 -0.00006 0.00002 -0.00024 -0.00016 -0.00009 -0.00011 0.00030 0.00008 0.00012 0.00006 -0.00027 -0.00053 -0.00012 -0.00038 2.69117 2.67806 2.70854 2.73176 1.82337 3.49050 3.39374 1.82369 1.82411 3.55117 1.84816 1.83364 1.85796 1.85130 3.41876 1.84960 3.48580 1.85708 3.36798 1.86044 1.83290 1.89696 1.89116 1.88586 1.87449 1.96200 1.95169 1.95256 2.14243 1.94739 1.93406 1.93232 1.50521 1.59506 1.67630 1.79132 1.81140 1.81504 1.61837 2.98333 1.82943 1.92712 1.79488 1.88415 1.83420 1.60801 1.79424 2.91886 2.92004 3.13356 3.09554 3.04102 3.14640 3.14274 3.01978 3.18862 3.26762 3.10918 -0.80869 0.93355 1.01598 -2.90188 -1.15965 -1.09422 1.27110 3.01333 2.00075 0.18438 -1.87913 2.58768 0.04471 -1.77166 -0.11399 -2.11921 -2.31622 1.96175 2.04007 0.03485 -3.03548 -1.21997 -1.43524 0.38026 -0.44768 1.34098 1.38217 -0.30048 -1.69561 0.16517 -0.03707 -1.92070 1.89687 0.01324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001485 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.902865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 9 9 10 10 12 12 12 13 16 16 18 20 2 3 4 5 6 15 17 18 16 10 20 11 14 13 14 15 18 17 19 19 21 1.4241 1.4171 1.4333 1.4456 0.9649 1.8469 1.7961 0.9651 0.9653 1.879 0.978 0.9703 0.9832 0.9797 1.8091 0.9788 1.8446 0.9827 1.7822 0.9845 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 15 9 9 11 13 13 14 12 8 8 17 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 6 15 17 15 17 17 11 14 14 14 15 15 18 17 19 19 13 19 19 21 108.6873 108.3545 108.0511 107.4038 112.4155 111.8204 111.8783 122.777 111.567 110.8029 110.7047 86.2368 91.4001 96.0535 102.6362 103.7898 103.9935 92.7136 170.9255 104.8157 110.4097 102.8369 107.9381 105.0933 92.144 102.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 10 5 5 16 10 10 5 5 9 14 15 17 19 9 14 15 17 20 12 12 16 18 20 12 12 16 1 1 9 10 9 1 1 9 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2967 179.5381 177.3541 174.2264 180.2731 180.0596 173.034 182.6771 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 2 2 2 3 3 3 4 4 4 1 1 6 6 17 17 1 1 6 6 15 15 9 9 11 11 11 14 14 15 12 12 8 8 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 20 20 13 13 18 18 18 18 18 6 15 17 6 15 17 6 15 17 13 14 13 14 13 14 8 19 8 19 8 19 13 15 13 15 21 21 18 18 7 19 7 13 7 178.1463 -46.3128 53.508 58.2148 -166.2444 -66.4236 -62.694 72.8468 172.6676 114.632 10.5585 -107.6479 148.2785 2.5684 -101.5051 -6.5786 -121.4577 -132.7472 112.3737 116.863 1.984 -173.9163 -69.9003 -82.2194 21.7966 -25.6454 76.8387 79.1752 -17.221 -97.1586 9.4605 -2.1082 -110.0175 108.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0206257648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7069,-.0115,-.0395;-1.0425,-.0965,-1.2718;-2.99,.5233,-.2342;-1.8609,-1.3195,.4815;-.9047,.822,.8409;-1.3886,1.1104,1.6216;3.2109,1.0639,-.3442;.5585,2.5611,-1.3129;.7914,-2.8474,-.5246;1.9366,-1.4244,-.6722;1.36,-.8588,-1.1946;1.5912,-.1723,1.7827;2.1716,.5393,1.4537;1.8473,-1.0624,.2349;.6984,.1362,1.545;.6319,2.7966,-.383;.0543,2.1513,.0702;3.0748,1.7463,.3198;2.2332,2.1725,.049;.0956,-3.5182,-.4006;-.6555,-3.0005,-.0968; 0.000000 1.402655 0.000000 1.403653 2.292093 0.000000 1.416361 2.289029 2.276649 0.000000 1.453691 2.307882 2.365032 2.372678 0.000000 2.029584 3.154158 2.520565 2.725368 0.962746 0.000000 5.043219 4.505396 6.225394 5.664375 4.289657 5.002182 0.000000 3.656771 3.102865 4.231830 4.912481 3.131189 3.808856 3.196104 0.000000 3.810459 3.389565 5.073985 3.222009 4.266880 5.002334 4.602684 5.470594 0.000000 3.958758 3.316288 5.315702 3.970216 3.925435 4.769075 2.814834 4.265400 1.832494 0.000000 3.385038 2.521752 4.664280 3.660015 3.478169 4.400479 2.801059 3.514558 2.174092 0.961866 0.000000 3.771411 4.033886 5.053617 3.863396 2.846997 3.248175 2.945357 4.256851 3.622027 2.777332 3.064149 0.000000 4.192339 4.261860 5.430600 4.545443 3.149491 3.609624 2.141922 3.787373 4.157905 2.903630 3.102763 0.975416 0.000000 3.716453 3.399143 5.112134 3.725209 3.389978 4.137059 2.591552 4.145670 2.208561 0.980778 1.523959 1.803723 2.038673 0.000000 2.884040 3.319543 4.113331 3.130476 1.880452 2.304458 3.277527 3.750641 3.632309 2.980717 2.988857 0.974066 1.530073 2.114935 0.000000 3.670654 3.458915 4.278862 4.889190 2.785377 3.308238 3.107242 0.962102 5.648078 4.427538 3.814616 3.798061 3.292413 4.092852 3.286269 0.000000 2.791337 2.838447 3.465665 3.985453 1.811286 2.360599 3.364279 1.528116 5.087691 4.108554 3.516499 3.270210 2.999342 3.683796 2.578904 0.977480 0.000000 5.107169 4.783416 6.211607 5.812552 4.118518 4.692635 0.961746 3.108228 5.198893 3.511819 3.467033 2.832345 1.886400 3.066408 3.121012 2.750391 3.057732 0.000000 4.505787 4.198032 5.484706 5.398407 3.506771 4.088831 1.529561 2.193260 5.254288 3.680528 3.390909 2.985993 2.155135 3.263217 2.956385 1.772063 2.179115 0.981456 0.000000 3.959346 3.709751 5.087464 3.072440 4.623760 5.264604 5.541070 6.164733 0.974402 2.801194 3.049812 4.265876 4.920440 3.082636 4.183625 6.337567 5.689163 6.091675 6.095524 0.000000 3.169091 3.156540 4.229200 2.147812 3.943755 4.515566 5.615120 5.821004 1.516585 3.087712 3.139156 4.071677 4.788168 3.182758 3.790427 5.945281 5.203194 6.051474 5.926733 0.961454 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4313,-.9471,.0505;1.0368,-.5137,-1.2238;2.2436,-2.0853,-.0717;2.2078,.0724,.6536;.228,-1.2249,.8173;.4059,-1.7312,1.6167;-3.2465,.7817,-.7001;-1.7217,-1.8993,-1.5381;.8895,2.7882,-.4724;-.8173,2.2011,-.7885;-.5839,1.417,-1.2942;-1.4307,.9479,1.613;-2.2662,.6596,1.2004;-1.0225,1.8436,.1015;-.8218,.21,1.4297;-1.9984,-2.0631,-.6314;-1.2125,-1.8298,-.099;-3.5597,.1296,-.0663;-3.0534,-.68,-.2931;1.82,2.9811,-.2569;2.1463,2.1402,.076; 0.8870458 0.6747215 0.4662849 -24.63183 -24.63092 -24.63034 -19.12358 -19.12053 -19.11881 -19.11366 -19.11165 -19.10903 -6.83909 -1.18976 -1.14501 -1.14233 -1.02245 -1.01604 -1.00608 -1.00220 -0.99590 -0.99072 -0.56474 -0.53321 -0.52823 -0.52529 -0.52210 -0.52066 -0.51440 -0.49224 -0.48740 -0.43027 -0.41238 -0.41069 -0.40760 -0.40505 -0.40084 -0.39609 -0.39141 -0.37780 -0.37473 -0.35879 -0.34607 -0.32382 -0.32065 -0.31717 -0.31344 -0.31239 -0.31117 -0.00423 0.02475 0.02883 0.03394 0.06699 0.07913 0.09242 0.09865 0.11004 0.12226 0.13681 0.13816 0.14512 0.14975 0.15240 0.16125 0.16860 0.18299 0.19235 0.19321 0.19792 0.20479 0.21127 0.21677 0.22526 0.23610 0.24686 0.25019 0.25726 0.26333 0.26441 0.26990 0.27025 0.27954 0.28361 0.28479 0.29688 0.30632 0.31738 0.32017 0.32949 0.34338 0.34379 0.35690 0.37200 0.37358 0.39763 0.42398 0.44196 0.45674 0.46165 0.47841 0.50000 0.50178 0.51243 0.52772 0.54240 0.54418 0.55113 0.55489 0.57844 0.58834 0.59596 0.62964 0.64065 0.65029 0.65949 0.67467 0.70145 0.77412 0.93687 0.95596 0.96267 0.97876 0.98797 0.99432 1.00045 1.00369 1.01945 1.02426 1.04345 1.05676 1.07401 1.08474 1.10815 1.11412 1.13276 1.13411 1.15799 1.18339 1.23791 1.24517 1.25934 1.27982 1.28855 1.30185 1.30749 1.32764 1.32897 1.35318 1.35760 1.37679 1.38176 1.38989 1.39727 1.40546 1.41413 1.42971 1.43875 1.45094 1.45859 1.46749 1.47754 1.49201 1.49967 1.52359 1.53691 1.54214 1.57301 1.58636 1.61211 1.63243 1.66583 1.68352 1.71283 1.73239 1.75882 1.77120 1.79305 1.83933 1.98594 1.99801 2.04219 2.04904 2.07104 2.09188 2.14456 2.15200 2.17576 2.25907 2.29743 2.31759 2.35620 2.37593 2.38721 2.44902 2.48700 2.54874 2.60982 2.63522 2.67356 2.69487 2.71761 2.72791 2.73453 2.76130 2.79475 2.81024 3.07245 3.10105 3.10487 3.11767 3.12079 3.13402 3.14118 3.14453 3.15558 3.16500 3.18010 3.20214 3.23131 3.31961 3.33244 3.34923 3.36800 3.39638 3.53233 3.67275 3.69819 3.71665 3.74921 3.79193 3.80669 3.81505 3.81962 3.82951 3.84841 3.85151 3.88181 3.89445 3.90806 3.91443 3.92480 3.94517 3.95841 3.97656 3.99357 4.11729 4.24751 4.27092 4.37893 4.65741 4.67043 4.95348 5.02148 5.02382 5.05548 5.08523 5.11154 5.32609 5.35311 5.36155 5.41010 5.44063 5.48002 5.58205 5.68455 5.68680 5.72157 5.72499 5.76677 6.30679 6.32950 6.34874 6.38449 6.41214 6.44171 6.46236 6.59124 6.59725 14.57947 49.89801 49.90568 49.91321 49.92861 49.95692 49.96619 66.83623 66.84563 66.85290 1-A. -4.0613 -4.5843 -1.1127 6.2248 -101.8862 -98.4406 -64.2114 -5.2728 9.3681 -3.6795 -13.7068 -10.2612 23.9680 -5.2728 9.3681 -3.6795 47.1862 -68.5247 -15.2314 -32.4001 4.2189 -12.5308 -1.1684 -25.6385 14.1694 3.6176 -1877.1223 -1443.5141 -315.1421 -52.6761 36.1260 -143.7512 16.1818 47.3693 -19.9098 -574.0270 -293.2943 -228.7288 -1.8373 17.4411 10.2181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7342,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; 0.000000 1.424123 0.000000 1.417139 2.308609 0.000000 1.433322 2.316913 2.297343 0.000000 1.445609 2.322448 2.379167 2.384226 0.000000 2.015024 3.178857 2.604577 2.635349 0.964883 0.000000 5.495350 4.922430 6.363883 6.516330 4.676982 5.349340 0.000000 3.609614 3.335894 3.743939 5.021513 3.177464 3.779773 3.453125 0.000000 3.631645 3.290158 4.956747 3.098278 3.948201 4.545899 5.824714 6.008821 0.000000 3.721010 2.870955 5.021865 3.907956 3.804527 4.641749 4.205392 4.862852 1.879011 0.000000 2.956524 1.938615 4.169096 3.315061 3.267620 4.165960 4.274431 4.227602 2.135724 0.970327 0.000000 3.787477 3.777209 5.054658 4.233319 2.820931 3.319312 3.251114 4.274510 3.441531 2.776678 3.019763 0.000000 4.199333 4.050959 5.342192 4.895373 3.158538 3.700801 2.330350 3.807050 4.217599 3.172871 3.357185 0.979671 0.000000 3.642536 3.065628 4.995796 3.932046 3.353602 4.128202 3.637947 4.557838 2.210656 0.983194 1.524994 1.809121 2.253350 0.000000 2.896803 3.110196 4.122451 3.439885 1.846868 2.368058 3.620171 3.751192 3.371659 2.915777 2.854738 0.978787 1.543218 2.097286 0.000000 3.582623 3.578629 3.869302 4.931186 2.777579 3.253968 3.210129 0.965283 5.904366 4.858126 4.335434 3.721798 3.232605 4.372405 3.198307 0.000000 2.687844 2.901912 3.123817 3.991436 1.796074 2.319977 3.588169 1.543586 5.145885 4.339791 3.782921 3.197908 2.957467 3.847730 2.490257 0.982724 0.000000 5.181848 4.859172 6.033765 6.201227 4.165524 4.715215 0.965059 3.256918 5.793202 4.384652 4.414925 2.816278 1.844626 3.664455 3.112490 2.758452 3.083207 0.000000 4.541720 4.280470 5.241699 5.695578 3.564122 4.123584 1.547712 2.303877 5.744840 4.405401 4.220511 2.967818 2.123157 3.758456 2.944273 1.782194 2.218153 0.984515 0.000000 3.751162 3.702284 4.989035 2.855821 4.169166 4.604628 6.660466 6.585104 0.978020 2.841111 2.963289 4.025869 4.888608 3.083707 3.837558 6.444886 5.603612 6.541698 6.442164 0.000000 2.924320 3.113369 4.095976 1.899482 3.474234 3.854955 6.592671 6.054394 1.522413 3.072056 2.906932 3.960356 4.802206 3.233544 3.541376 5.919830 5.025436 6.396242 6.160923 0.969934 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1063,-1.1622,.0172;.7938,-.5611,-1.2355;1.3474,-2.5433,-.1896;2.3232,-.5829,.5049;-.0003,-.9245,.9166;.1419,-1.3353,1.778;-3.8206,1.11,-.8554;-2.2364,-1.9489,-1.095;1.8249,2.3903,-.2101;.2151,2.2502,-1.1691;.4117,1.3314,-1.4113;-1.2606,1.5933,1.0895;-2.155,1.3791,.7521;-.3654,2.1457,-.3824;-.7996,.73,1.1028;-2.4297,-1.7035,-.1816;-1.5579,-1.4652,.2043;-3.7192,.7262,.0243;-3.3215,-.1615,-.1277;2.6358,2.2496,.3182;2.6373,1.2899,.4582; 0.9261852 0.6610166 0.4554612 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -1.59784465e+00 -1.80358373e+00 -4.37756440e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.005258818 0.004252407 0.005766994 0.005979195 -0.001176651 -0.008485497 -0.009573336 0.004417484 -0.001513372 0.000222304 -0.009944790 0.003169712 0.003621655 0.001503738 0.001349904 -0.001762573 -0.000245739 0.000633147 0.001997071 -0.002979957 -0.002975628 -0.000390889 0.000230333 -0.003860608 0.003538148 0.002973421 -0.000529434 0.002245122 -0.003184209 0.000081452 -0.003160553 0.002693453 -0.003318465 0.001771863 -0.002087488 0.001649981 0.001838211 0.002091765 0.000064166 0.000278328 0.000520299 0.002035470 -0.004798771 0.000951937 -0.001460000 0.002040970 0.002926078 0.001252273 -0.003234918 -0.003932307 0.002104851 0.001460301 0.001196818 0.003278640 -0.002186300 0.001597272 -0.000398250 0.000304824 -0.005696234 -0.000848707 -0.005449471 0.003892367 0.002003372 0.009944790 0.003404902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144467371443 -783.144467600738 -0.000000229295 -783.144467601516 -0.000000000778 -783.144467603130 -0.000000001613 -783.144467603179 -0.000000000050 -783.144467603 5 7.806429701027e+02 -3.173666201651e+03 9.591981855843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT31828.200S Wed Jun 28 09:45:39 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 B F F F O H H H H O H O H H H O H O H O H 1.009093 -0.488465 -0.453638 -0.495671 -0.868419 0.330994 0.317943 0.304376 0.393677 -0.691002 0.303900 -0.795674 0.377268 0.370806 0.417316 -0.709616 0.407094 -0.746983 0.435013 -0.743018 0.325004 -1.00000 -24.64060 -24.63827 -24.63304 -19.12322 -19.12049 -19.11854 -19.11380 -19.11055 -19.10732 -6.84964 -1.19128 -1.14979 -1.14473 -1.01961 -1.00971 -1.00613 -1.00185 -0.99342 -0.98814 -0.57082 -0.53573 -0.53091 -0.52520 -0.52141 -0.51971 -0.50799 -0.49293 -0.48938 -0.43334 -0.41861 -0.41383 -0.40899 -0.40225 -0.39910 -0.39339 -0.39201 -0.38085 -0.37483 -0.36302 -0.35171 -0.32451 -0.31793 -0.31677 -0.31394 -0.31141 -0.31000 -0.00297 0.02560 0.03012 0.03362 0.06486 0.08066 0.09529 0.10195 0.11642 0.12191 0.13500 0.14161 0.14363 0.15108 0.15787 0.16352 0.16623 0.17820 0.18593 0.19438 0.19975 0.20834 0.21545 0.21759 0.22287 0.23399 0.24339 0.25568 0.25708 0.25914 0.26525 0.26890 0.27231 0.27673 0.28279 0.28727 0.28912 0.29666 0.30304 0.31816 0.32300 0.32688 0.33473 0.34686 0.35720 0.36938 0.39908 0.41592 0.43931 0.44733 0.45651 0.47946 0.49045 0.49927 0.50693 0.53131 0.53743 0.55030 0.56245 0.57314 0.58061 0.58728 0.60032 0.62728 0.63203 0.64563 0.66721 0.67408 0.69176 0.76840 0.93203 0.94935 0.96551 0.98132 0.98718 0.99959 1.00607 1.01872 1.01965 1.04609 1.05309 1.06439 1.07735 1.08449 1.09279 1.10448 1.11275 1.14649 1.16472 1.20640 1.22276 1.23886 1.25097 1.26349 1.28582 1.29564 1.31321 1.33601 1.34276 1.34512 1.35594 1.36371 1.36760 1.38328 1.38564 1.39294 1.39926 1.41288 1.42246 1.44868 1.46217 1.47076 1.47826 1.49852 1.50900 1.51788 1.53024 1.53517 1.56981 1.59538 1.61434 1.63695 1.65045 1.68123 1.70547 1.71164 1.76765 1.78290 1.80452 1.83713 1.96306 2.00879 2.02702 2.03795 2.06581 2.10656 2.15935 2.21156 2.24832 2.27189 2.29163 2.29964 2.35259 2.36497 2.40255 2.42423 2.48958 2.56103 2.59440 2.60473 2.67300 2.70197 2.72471 2.72749 2.73899 2.75171 2.79198 2.82265 3.07077 3.08578 3.09345 3.10556 3.11661 3.13184 3.13782 3.14273 3.15203 3.15826 3.17014 3.17739 3.23243 3.31608 3.33173 3.33602 3.36851 3.39126 3.52556 3.66613 3.69828 3.71391 3.73973 3.77314 3.79162 3.80676 3.81298 3.83233 3.84233 3.85630 3.87311 3.88814 3.89866 3.91197 3.92942 3.94579 3.95704 3.96890 3.97791 4.10183 4.21663 4.24337 4.36416 4.64610 4.66271 4.95883 5.00990 5.01484 5.04640 5.05752 5.10621 5.32619 5.35593 5.36213 5.41365 5.43694 5.46650 5.56853 5.65735 5.68520 5.69212 5.72078 5.78412 6.30619 6.32536 6.34705 6.38417 6.41893 6.46128 6.47438 6.61645 6.63268 14.55012 49.89018 49.89833 49.90694 49.92250 49.95322 49.96598 66.83180 66.84744 66.85166 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 B F F F O H H H H O H O H H H O H O H O H 0.993532 -0.483818 -0.466784 -0.480491 -0.808029 0.331451 0.309362 0.312813 0.369007 -0.712619 0.311557 -0.833239 0.420637 0.384327 0.404912 -0.722673 0.402611 -0.731070 0.417944 -0.742589 0.323161 -1.00000 -2.38219998e+00 -1.80215112e+00 -5.65402338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0549 -4.5806 -1.4371 7.7272 -97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197 -11.7516 -10.2614 22.0130 -6.4524 11.0401 -4.6197 -3.3779 -37.6405 2.1489 -40.9844 -22.9538 -47.0107 -8.1830 -29.3212 -2.8771 -2.7592 -1962.2058 -1262.9399 -264.2332 -142.2246 120.1083 -82.6787 6.5951 25.3460 -12.8176 -575.6137 -279.6371 -241.7751 -33.9810 23.4706 3.4999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1444676 5.763E-9 8.641E-6 -0.0353884,-12.9701335,13.0055219,0.2841053,-11.0147039,-3.6450959 C01 [X(B1F3H11O6)] 0.444692 2.9680361 -0.4850936 0.000011653 -0.000001349 -0.000002765 0.000003403 0.000000703 0.000008344 0.000001735 0.000000775 -0.000004848 0.000000597 0.000007475 -0.000015994 -0.000022569 0.000018524 -0.000020995 -0.000001044 0.000007236 -0.000007035 0.000002651 0.000002328 0.000010911 0.000008984 -0.000000559 0.000000972 -0.000017956 -0.000003608 0.000007445 0.000009130 0.000002365 -0.000003917 -0.000001736 -0.000009264 0.000004765 -0.000012717 -0.000003613 -0.000000707 -0.000010161 0.000002501 0.000008434 -0.000001139 0.000000128 0.000010638 0.000017751 -0.000008114 0.000004827 0.000000877 0.000005522 -0.000008209 0.000004350 -0.000007113 0.000001720 0.000002950 -0.000006555 -0.000001081 0.000012841 -0.000018600 0.000011047 -0.000006733 0.000011389 -0.000001772 -0.000002868 -0.000000171 -0.000001783 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7343,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF39 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7342,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; Optimization acidity/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF39/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 9 9 10 10 12 12 12 13 16 16 18 20 2 3 4 5 6 15 17 18 16 10 20 11 14 13 14 15 18 17 19 19 21 1.4241 1.4171 1.4333 1.4456 0.9649 1.8469 1.7961 0.9651 0.9653 1.879 0.978 0.9703 0.9832 0.9797 1.8091 0.9788 1.8446 0.9827 1.7822 0.9845 0.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 15 9 9 11 13 13 14 12 8 8 17 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 6 15 17 15 17 17 11 14 14 14 15 15 18 17 19 19 13 19 19 21 108.6873 108.3545 108.0511 107.4038 112.4155 111.8204 111.8783 122.777 111.567 110.8029 110.7047 86.2368 91.4001 96.0535 102.6362 103.7898 103.9935 92.7136 170.9255 104.8157 110.4097 102.8369 107.9381 105.0933 92.144 102.8037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 10 10 5 5 16 10 10 5 5 16 9 14 15 17 19 9 14 15 17 19 20 12 12 16 18 20 12 12 16 18 1 1 9 10 9 1 1 9 10 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2967 179.5381 177.3541 174.2264 180.2731 180.0596 173.034 182.6771 187.2293 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 2 2 2 3 3 3 4 4 4 1 1 6 6 17 17 1 1 6 6 15 15 9 9 11 11 11 14 14 15 12 12 8 8 17 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 16 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 20 20 13 13 18 18 18 18 18 18 6 15 17 6 15 17 6 15 17 13 14 13 14 13 14 8 19 8 19 8 19 13 15 13 15 21 21 18 18 7 19 7 13 7 13 178.1463 -46.3128 53.508 58.2148 -166.2444 -66.4236 -62.694 72.8468 172.6676 114.632 10.5585 -107.6479 148.2785 2.5684 -101.5051 -6.5786 -121.4577 -132.7472 112.3737 116.863 1.984 -173.9163 -69.9003 -82.2194 21.7966 -25.6454 76.8387 79.1752 -17.221 -97.1586 9.4605 -2.1082 -110.0175 108.6896 0.7804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00028 0.00099 0.00191 0.00233 0.00268 0.00322 0.00385 0.00436 0.00549 0.00679 0.00829 0.00864 0.00968 0.01058 0.01080 0.01164 0.01256 0.01418 0.01439 0.01601 0.01668 0.01741 0.01923 0.02080 0.02247 0.02559 0.02818 0.04167 0.05543 0.06168 0.06368 0.06850 0.07715 0.08286 0.11444 0.13478 0.16256 0.16982 0.17653 0.19977 0.25236 0.25991 0.34906 0.38296 0.41505 0.44184 0.45898 0.46894 0.46984 0.48080 0.50136 0.50218 0.52507 0.52650 0.52700 0.92147 Angle between quadratic step and forces= 71.19 degrees. 1 2 0.00096228 0.00000084 0.00000060 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69120 2.67801 2.70859 2.73181 1.82336 3.49008 3.39409 1.82370 1.82412 3.55082 1.84819 1.83365 1.85797 1.85131 3.41874 1.84964 3.48584 1.85708 3.36786 1.86046 1.83291 1.89695 1.89114 1.88585 1.87455 1.96202 1.95163 1.95264 2.14286 1.94721 1.93387 1.93216 1.50512 1.59523 1.67645 1.79134 1.81147 1.81503 1.61816 2.98321 1.82938 1.92701 1.79484 1.88387 1.83422 1.60822 1.79426 2.91901 2.91988 3.13353 3.09541 3.04082 3.14636 3.14263 3.02001 3.18832 3.26777 3.10924 -0.80831 0.93389 1.01604 -2.90151 -1.15931 -1.09422 1.27142 3.01362 2.00071 0.18428 -1.87881 2.58795 0.04483 -1.77160 -0.11482 -2.11984 -2.31688 1.96129 2.03964 0.03463 -3.03541 -1.21999 -1.43500 0.38042 -0.44760 1.34109 1.38187 -0.30056 -1.69574 0.16512 -0.03680 -1.92017 1.89699 0.01362 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00131 -0.00081 -0.00001 -0.00001 0.00095 -0.00006 -0.00001 0.00003 0.00001 -0.00032 -0.00007 -0.00032 0.00005 0.00020 -0.00003 -0.00000 0.00006 -0.00004 -0.00003 -0.00007 0.00001 0.00006 0.00008 -0.00116 0.00092 0.00032 0.00002 -0.00007 -0.00059 -0.00081 -0.00002 0.00016 -0.00001 0.00049 0.00022 0.00002 0.00005 0.00002 0.00138 -0.00000 -0.00032 0.00000 -0.00014 0.00018 0.00020 0.00034 0.00022 0.00014 -0.00026 -0.00033 0.00009 -0.00019 -0.00025 -0.00101 -0.00104 -0.00031 -0.00107 -0.00110 -0.00027 -0.00103 -0.00106 0.00152 0.00127 0.00075 0.00050 0.00072 0.00047 0.00060 0.00044 -0.00018 -0.00034 -0.00052 -0.00068 -0.00051 -0.00037 -0.00118 -0.00104 -0.00011 -0.00016 0.00057 0.00000 -0.00082 -0.00075 0.00187 0.00045 0.00195 0.00053 -0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00131 -0.00081 -0.00001 -0.00001 0.00095 -0.00006 -0.00001 0.00003 0.00001 -0.00032 -0.00007 -0.00032 0.00005 0.00020 -0.00003 -0.00000 0.00006 -0.00004 -0.00003 -0.00007 0.00001 0.00006 0.00008 -0.00116 0.00092 0.00032 0.00002 -0.00007 -0.00059 -0.00081 -0.00002 0.00016 -0.00001 0.00049 0.00022 0.00002 0.00005 0.00002 0.00138 -0.00000 -0.00032 0.00000 -0.00014 0.00018 0.00021 0.00034 0.00022 0.00014 -0.00026 -0.00033 0.00009 -0.00019 -0.00025 -0.00101 -0.00104 -0.00031 -0.00107 -0.00110 -0.00027 -0.00103 -0.00106 0.00152 0.00127 0.00075 0.00050 0.00072 0.00047 0.00060 0.00044 -0.00018 -0.00034 -0.00052 -0.00068 -0.00051 -0.00037 -0.00118 -0.00104 -0.00011 -0.00016 0.00057 0.00000 -0.00082 -0.00075 0.00187 0.00045 0.00195 0.00053 2.69117 2.67801 2.70860 2.73173 1.82336 3.49139 3.39328 1.82369 1.82411 3.55176 1.84813 1.83365 1.85799 1.85132 3.41842 1.84957 3.48552 1.85713 3.36806 1.86043 1.83291 1.89701 1.89111 1.88582 1.87448 1.96203 1.95170 1.95273 2.14170 1.94813 1.93420 1.93219 1.50504 1.59464 1.67564 1.79132 1.81164 1.81502 1.61865 2.98344 1.82940 1.92707 1.79486 1.88525 1.83422 1.60790 1.79426 2.91887 2.92006 3.13374 3.09575 3.04105 3.14650 3.14237 3.01968 3.18841 3.26758 3.10899 -0.80932 0.93285 1.01573 -2.90258 -1.16041 -1.09449 1.27038 3.01255 2.00222 0.18555 -1.87806 2.58845 0.04554 -1.77113 -0.11422 -2.11939 -2.31706 1.96095 2.03913 0.03395 -3.03593 -1.22036 -1.43618 0.37938 -0.44771 1.34093 1.38243 -0.30056 -1.69655 0.16437 -0.03492 -1.91971 1.89895 0.01415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.002475 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.058748e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 650.6917600612 21 21 21 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=141 Grimme-D3(BJ) -0.0205098880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424123 0.000000 1.417139 2.308609 0.000000 1.433322 2.316913 2.297343 0.000000 1.445609 2.322448 2.379167 2.384226 0.000000 2.015024 3.178857 2.604577 2.635349 0.964883 0.000000 5.495350 4.922430 6.363883 6.516330 4.676982 5.349340 0.000000 3.609614 3.335894 3.743939 5.021513 3.177464 3.779773 3.453125 0.000000 3.631645 3.290158 4.956747 3.098278 3.948201 4.545899 5.824714 6.008821 0.000000 3.721010 2.870955 5.021865 3.907956 3.804527 4.641749 4.205392 4.862852 1.879011 0.000000 2.956524 1.938615 4.169096 3.315061 3.267620 4.165960 4.274431 4.227602 2.135724 0.970327 0.000000 3.787477 3.777209 5.054658 4.233319 2.820931 3.319312 3.251114 4.274510 3.441531 2.776678 3.019763 0.000000 4.199333 4.050959 5.342192 4.895373 3.158538 3.700801 2.330350 3.807050 4.217599 3.172871 3.357185 0.979671 0.000000 3.642536 3.065628 4.995796 3.932046 3.353602 4.128202 3.637947 4.557838 2.210656 0.983194 1.524994 1.809121 2.253350 0.000000 2.896803 3.110196 4.122451 3.439885 1.846868 2.368058 3.620171 3.751192 3.371659 2.915777 2.854738 0.978787 1.543218 2.097286 0.000000 3.582623 3.578629 3.869302 4.931186 2.777579 3.253968 3.210129 0.965283 5.904366 4.858126 4.335434 3.721798 3.232605 4.372405 3.198307 0.000000 2.687844 2.901912 3.123817 3.991436 1.796074 2.319977 3.588169 1.543586 5.145885 4.339791 3.782921 3.197908 2.957467 3.847730 2.490257 0.982724 0.000000 5.181848 4.859172 6.033765 6.201227 4.165524 4.715215 0.965059 3.256918 5.793202 4.384652 4.414925 2.816278 1.844626 3.664455 3.112490 2.758452 3.083207 0.000000 4.541720 4.280470 5.241699 5.695578 3.564122 4.123584 1.547712 2.303877 5.744840 4.405401 4.220511 2.967818 2.123157 3.758456 2.944273 1.782194 2.218153 0.984515 0.000000 3.751162 3.702284 4.989035 2.855821 4.169166 4.604628 6.660466 6.585104 0.978020 2.841111 2.963289 4.025869 4.888608 3.083707 3.837558 6.444886 5.603612 6.541698 6.442164 0.000000 2.924320 3.113369 4.095976 1.899482 3.474234 3.854955 6.592671 6.054394 1.522413 3.072056 2.906932 3.960356 4.802206 3.233544 3.541376 5.919830 5.025436 6.396242 6.160923 0.969934 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1063,-1.1622,.0172;.7938,-.5611,-1.2355;1.3474,-2.5433,-.1896;2.3232,-.5829,.5049;-.0003,-.9245,.9166;.1419,-1.3353,1.778;-3.8206,1.11,-.8554;-2.2364,-1.9489,-1.095;1.8249,2.3903,-.2101;.2151,2.2502,-1.1691;.4117,1.3314,-1.4113;-1.2606,1.5933,1.0895;-2.155,1.3791,.7521;-.3654,2.1457,-.3824;-.7996,.73,1.1028;-2.4297,-1.7035,-.1816;-1.5579,-1.4652,.2043;-3.7192,.7262,.0243;-3.3215,-.1615,-.1277;2.6358,2.2496,.3182;2.6373,1.2899,.4582; 0.9261852 0.6610166 0.4554612 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= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144467603173 -783.144467603 1 7.806429903194e+02 -3.173666202367e+03 9.591981660836e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.24D+01 1.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.88D+00 1.86D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.97D-02 3.45D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.16D-04 1.31D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.49D-07 5.51D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.17D-10 2.19D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.32D-13 7.01D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 6.44D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.152 -1.267 84.580 1.890 -0.569 81.493 79.643 -1.923 79.705 2.270 -0.694 77.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5599.200S Wed Jun 28 09:57:28 2023 -24.64060 -24.63827 -24.63304 -19.12322 -19.12049 -19.11854 -19.11381 -19.11055 -19.10732 -6.84964 -1.19128 -1.14979 -1.14473 -1.01961 -1.00971 -1.00613 -1.00185 -0.99342 -0.98814 -0.57082 -0.53573 -0.53091 -0.52520 -0.52141 -0.51971 -0.50799 -0.49293 -0.48938 -0.43334 -0.41861 -0.41383 -0.40899 -0.40225 -0.39910 -0.39339 -0.39201 -0.38085 -0.37483 -0.36302 -0.35171 -0.32451 -0.31793 -0.31677 -0.31394 -0.31141 -0.31000 -0.00297 0.02560 0.03012 0.03362 0.06486 0.08066 0.09529 0.10195 0.11642 0.12191 0.13500 0.14161 0.14363 0.15108 0.15787 0.16352 0.16623 0.17820 0.18593 0.19438 0.19975 0.20834 0.21545 0.21759 0.22287 0.23399 0.24339 0.25568 0.25708 0.25914 0.26525 0.26890 0.27231 0.27673 0.28279 0.28727 0.28912 0.29666 0.30304 0.31816 0.32300 0.32688 0.33473 0.34686 0.35720 0.36938 0.39908 0.41592 0.43931 0.44733 0.45651 0.47946 0.49045 0.49927 0.50693 0.53131 0.53743 0.55030 0.56245 0.57314 0.58061 0.58728 0.60032 0.62728 0.63203 0.64563 0.66721 0.67408 0.69176 0.76840 0.93203 0.94935 0.96551 0.98132 0.98718 0.99959 1.00607 1.01872 1.01965 1.04609 1.05309 1.06439 1.07735 1.08449 1.09279 1.10448 1.11275 1.14649 1.16472 1.20640 1.22276 1.23886 1.25097 1.26349 1.28582 1.29564 1.31321 1.33601 1.34276 1.34512 1.35594 1.36371 1.36760 1.38328 1.38564 1.39294 1.39926 1.41288 1.42246 1.44868 1.46217 1.47076 1.47826 1.49852 1.50900 1.51788 1.53024 1.53517 1.56981 1.59538 1.61434 1.63695 1.65045 1.68123 1.70547 1.71164 1.76765 1.78290 1.80452 1.83713 1.96306 2.00879 2.02702 2.03795 2.06581 2.10656 2.15935 2.21156 2.24832 2.27189 2.29163 2.29964 2.35259 2.36497 2.40255 2.42423 2.48958 2.56103 2.59440 2.60473 2.67300 2.70197 2.72471 2.72749 2.73899 2.75171 2.79198 2.82265 3.07077 3.08578 3.09345 3.10556 3.11661 3.13184 3.13782 3.14273 3.15203 3.15826 3.17014 3.17739 3.23243 3.31608 3.33173 3.33602 3.36851 3.39126 3.52556 3.66613 3.69828 3.71391 3.73973 3.77314 3.79162 3.80676 3.81298 3.83233 3.84233 3.85630 3.87311 3.88814 3.89866 3.91197 3.92942 3.94579 3.95704 3.96890 3.97791 4.10183 4.21663 4.24337 4.36416 4.64610 4.66271 4.95883 5.00990 5.01484 5.04640 5.05752 5.10621 5.32619 5.35593 5.36213 5.41365 5.43694 5.46650 5.56853 5.65735 5.68520 5.69212 5.72078 5.78412 6.30619 6.32536 6.34705 6.38417 6.41893 6.46128 6.47438 6.61645 6.63268 14.55012 49.89018 49.89833 49.90693 49.92250 49.95321 49.96598 66.83180 66.84744 66.85166 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 B F F F O H H H H O H O H H H O H O H O H 0.993532 -0.483818 -0.466785 -0.480492 -0.808029 0.331451 0.309362 0.312814 0.369007 -0.712620 0.311557 -0.833240 0.420637 0.384327 0.404912 -0.722674 0.402612 -0.731070 0.417943 -0.742588 0.323161 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.993532 -0.483818 -0.466785 -0.480492 -0.476577 -0.016736 -0.007691 -0.007249 -0.003765 -0.050420 -1.00000 -2.38219948e+00 -1.80215161e+00 -5.65402546e-01 8.61523383e+01 -1.26683451e+00 8.45795962e+01 1.89042547e+00 -5.69415677e-01 8.14928308e+01 -10.0909 -5.0336 -0.0008 -0.0005 0.0006 7.8723 22.2457 32.0803 41.2236 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 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-0.0433682 -0.0194575 -0.0413915 -1.0817824 0.0742428 -0.0410131 0.1088092 -0.648158 0.9782062 -0.1461723 0.1301734 -0.140292 0.4794773 -0.0315402 0.1081616 -0.0242212 0.3606018 -1.0238938 -0.0818239 0.0442545 -0.0789719 -0.8522815 -0.0122875 0.0437674 -0.0071724 -0.9529417 0.4855962 -0.1623965 0.0303933 -0.06926 0.5027171 0.0117457 0.0094397 0.0323115 0.4282573 87.0324127|0.9907722|84.1365877|-0.7547739|-0.798337|81.0557649 0.000011718 -0.000001312 -0.000002754 0.000003390 0.000000695 0.000008381 0.000001729 0.000000776 -0.000004850 0.000000591 0.000007463 -0.000015991 -0.000022593 0.000018528 -0.000021003 -0.000001021 0.000007226 -0.000007087 0.000002607 0.000002345 0.000010969 0.000008980 -0.000000547 0.000000764 -0.000017990 -0.000003627 0.000007469 0.000009254 0.000002223 -0.000003985 -0.000001884 -0.000009176 0.000004709 -0.000012659 -0.000003741 -0.000000646 -0.000010090 0.000002597 0.000008376 -0.000001119 0.000000218 0.000010774 0.000017619 -0.000008084 0.000004795 0.000000942 0.000005702 -0.000008063 0.000004276 -0.000007326 0.000001806 0.000002925 -0.000006565 -0.000001149 0.000012901 -0.000018628 0.000011054 -0.000006734 0.000011427 -0.000001781 -0.000002843 -0.000000195 -0.000001788 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7343,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7342,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 650.6917600612 21 21 21 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=141 Grimme-D3(BJ) -0.0205098880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424123 0.000000 1.417139 2.308609 0.000000 1.433322 2.316913 2.297343 0.000000 1.445609 2.322448 2.379167 2.384226 0.000000 2.015024 3.178857 2.604577 2.635349 0.964883 0.000000 5.495350 4.922430 6.363883 6.516330 4.676982 5.349340 0.000000 3.609614 3.335894 3.743939 5.021513 3.177464 3.779773 3.453125 0.000000 3.631645 3.290158 4.956747 3.098278 3.948201 4.545899 5.824714 6.008821 0.000000 3.721010 2.870955 5.021865 3.907956 3.804527 4.641749 4.205392 4.862852 1.879011 0.000000 2.956524 1.938615 4.169096 3.315061 3.267620 4.165960 4.274431 4.227602 2.135724 0.970327 0.000000 3.787477 3.777209 5.054658 4.233319 2.820931 3.319312 3.251114 4.274510 3.441531 2.776678 3.019763 0.000000 4.199333 4.050959 5.342192 4.895373 3.158538 3.700801 2.330350 3.807050 4.217599 3.172871 3.357185 0.979671 0.000000 3.642536 3.065628 4.995796 3.932046 3.353602 4.128202 3.637947 4.557838 2.210656 0.983194 1.524994 1.809121 2.253350 0.000000 2.896803 3.110196 4.122451 3.439885 1.846868 2.368058 3.620171 3.751192 3.371659 2.915777 2.854738 0.978787 1.543218 2.097286 0.000000 3.582623 3.578629 3.869302 4.931186 2.777579 3.253968 3.210129 0.965283 5.904366 4.858126 4.335434 3.721798 3.232605 4.372405 3.198307 0.000000 2.687844 2.901912 3.123817 3.991436 1.796074 2.319977 3.588169 1.543586 5.145885 4.339791 3.782921 3.197908 2.957467 3.847730 2.490257 0.982724 0.000000 5.181848 4.859172 6.033765 6.201227 4.165524 4.715215 0.965059 3.256918 5.793202 4.384652 4.414925 2.816278 1.844626 3.664455 3.112490 2.758452 3.083207 0.000000 4.541720 4.280470 5.241699 5.695578 3.564122 4.123584 1.547712 2.303877 5.744840 4.405401 4.220511 2.967818 2.123157 3.758456 2.944273 1.782194 2.218153 0.984515 0.000000 3.751162 3.702284 4.989035 2.855821 4.169166 4.604628 6.660466 6.585104 0.978020 2.841111 2.963289 4.025869 4.888608 3.083707 3.837558 6.444886 5.603612 6.541698 6.442164 0.000000 2.924320 3.113369 4.095976 1.899482 3.474234 3.854955 6.592671 6.054394 1.522413 3.072056 2.906932 3.960356 4.802206 3.233544 3.541376 5.919830 5.025436 6.396242 6.160923 0.969934 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1063,-1.1622,.0172;.7938,-.5611,-1.2355;1.3474,-2.5433,-.1896;2.3232,-.5829,.5049;-.0003,-.9245,.9166;.1419,-1.3353,1.778;-3.8206,1.11,-.8554;-2.2364,-1.9489,-1.095;1.8249,2.3903,-.2101;.2151,2.2502,-1.1691;.4117,1.3314,-1.4113;-1.2606,1.5933,1.0895;-2.155,1.3791,.7521;-.3654,2.1457,-.3824;-.7996,.73,1.1028;-2.4297,-1.7035,-.1816;-1.5579,-1.4652,.2043;-3.7192,.7262,.0243;-3.3215,-.1615,-.1277;2.6358,2.2496,.3182;2.6373,1.2899,.4582; 0.9261852 0.6610166 0.4554612 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= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144467603169 -783.144467603 1 7.806429599023e+02 -3.173666190726e+03 9.591981848605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT147.500S Wed Jun 28 09:57:50 2023 -24.64060 -24.63827 -24.63304 -19.12322 -19.12049 -19.11854 -19.11380 -19.11055 -19.10732 -6.84964 -1.19128 -1.14979 -1.14473 -1.01961 -1.00971 -1.00613 -1.00185 -0.99342 -0.98814 -0.57082 -0.53573 -0.53091 -0.52520 -0.52141 -0.51971 -0.50799 -0.49293 -0.48938 -0.43334 -0.41861 -0.41383 -0.40899 -0.40225 -0.39910 -0.39339 -0.39201 -0.38085 -0.37483 -0.36302 -0.35171 -0.32451 -0.31793 -0.31677 -0.31394 -0.31141 -0.31000 -0.00297 0.02560 0.03012 0.03362 0.06486 0.08066 0.09529 0.10195 0.11642 0.12191 0.13500 0.14161 0.14363 0.15108 0.15787 0.16352 0.16623 0.17820 0.18593 0.19438 0.19975 0.20834 0.21545 0.21759 0.22287 0.23399 0.24339 0.25568 0.25708 0.25914 0.26525 0.26890 0.27231 0.27673 0.28279 0.28727 0.28912 0.29666 0.30304 0.31816 0.32300 0.32688 0.33473 0.34686 0.35720 0.36938 0.39908 0.41592 0.43931 0.44733 0.45651 0.47946 0.49045 0.49927 0.50693 0.53131 0.53743 0.55030 0.56245 0.57314 0.58061 0.58728 0.60032 0.62728 0.63203 0.64563 0.66721 0.67408 0.69176 0.76840 0.93203 0.94935 0.96552 0.98132 0.98718 0.99959 1.00607 1.01872 1.01965 1.04609 1.05309 1.06439 1.07735 1.08449 1.09279 1.10448 1.11275 1.14649 1.16472 1.20640 1.22276 1.23886 1.25097 1.26349 1.28582 1.29564 1.31321 1.33601 1.34276 1.34512 1.35594 1.36371 1.36760 1.38328 1.38564 1.39294 1.39926 1.41288 1.42246 1.44868 1.46217 1.47076 1.47826 1.49852 1.50900 1.51788 1.53024 1.53517 1.56981 1.59538 1.61434 1.63695 1.65045 1.68123 1.70547 1.71164 1.76765 1.78290 1.80452 1.83713 1.96306 2.00879 2.02702 2.03795 2.06581 2.10656 2.15935 2.21156 2.24832 2.27189 2.29163 2.29964 2.35259 2.36497 2.40255 2.42423 2.48958 2.56103 2.59440 2.60473 2.67300 2.70197 2.72471 2.72749 2.73899 2.75171 2.79198 2.82265 3.07077 3.08578 3.09345 3.10556 3.11661 3.13184 3.13782 3.14273 3.15203 3.15826 3.17014 3.17739 3.23243 3.31608 3.33173 3.33602 3.36851 3.39126 3.52556 3.66613 3.69828 3.71391 3.73973 3.77314 3.79162 3.80676 3.81298 3.83233 3.84233 3.85630 3.87311 3.88814 3.89866 3.91197 3.92942 3.94579 3.95704 3.96890 3.97791 4.10183 4.21663 4.24337 4.36416 4.64610 4.66271 4.95883 5.00990 5.01484 5.04640 5.05752 5.10621 5.32619 5.35593 5.36213 5.41365 5.43694 5.46650 5.56853 5.65735 5.68520 5.69212 5.72078 5.78412 6.30619 6.32536 6.34705 6.38417 6.41893 6.46128 6.47438 6.61645 6.63268 14.55012 49.89018 49.89833 49.90694 49.92250 49.95322 49.96598 66.83180 66.84744 66.85166 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 B F F F O H H H H O H O H H H O H O H O H 0.993532 -0.483818 -0.466784 -0.480491 -0.808029 0.331452 0.309362 0.312813 0.369007 -0.712619 0.311556 -0.833239 0.420636 0.384327 0.404911 -0.722672 0.402611 -0.731071 0.417944 -0.742589 0.323161 -1.00000 -6.0549 -4.5806 -1.4371 7.7272 -97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197 -11.7516 -10.2614 22.0130 -6.4524 11.0401 -4.6197 -3.3779 -37.6405 2.1489 -40.9844 -22.9538 -47.0107 -8.1829 -29.3212 -2.8771 -2.7592 -1962.2059 -1262.9400 -264.2332 -142.2246 120.1084 -82.6788 6.5950 25.3460 -12.8176 -575.6137 -279.6371 -241.7752 -33.9810 23.4706 3.4998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF39 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1444676 RMSD=8.413e-09 Dipole=0.4446922,2.968036,-0.4850934 Quadrupole=-0.0353885,-12.9701312,13.0055198,0.2841029,-11.0147054,-3.6450945 PG=C01 [X(B1F3H11O6)] 0 -1.5492699143 -0.0511298235 -0.2557258068 0 -0.6946087483 -0.2384763129 -1.3793727624 0 -2.65911465 0.7342501161 -0.6553591189 0 -2.0527322693 -1.3313222646 0.1468225001 0 -0.7785121127 0.5772727039 0.7934780228 0 -1.314727566 0.7566910201 1.5753224196 0 3.5790135933 1.9235627644 -0.2426842019 0 0.3661398364 2.9060508228 -1.0403265498 0 0.5208764079 -3.0326654148 -0.1383081981 0 1.6852206909 -1.7725060539 -0.9044568547 0 0.9400616685 -1.2756722026 -1.2778592385 0 1.8403766656 -0.2627453598 1.4207289509 0 2.3570273925 0.5313203927 1.1711560366 0 1.872972459 -1.2849873901 -0.0715435114 0 0.9102480529 0.0042208642 1.2737112257 0 0.5159658274 2.8714788723 -0.0873684417 0 0.0235561736 2.0768785961 0.2157652081 0 3.0866657703 2.1134808936 0.5653159396 0 2.2107450316 2.4435307818 0.2601948055 0 -0.2234134974 -3.5210571567 0.2666959541 0 -0.9298105728 -2.8567592962 0.2886631722 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7342,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 650.6917600612 21 21 21 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=141 Grimme-D3(BJ) -0.0205098880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424123 0.000000 1.417139 2.308609 0.000000 1.433322 2.316913 2.297343 0.000000 1.445609 2.322448 2.379167 2.384226 0.000000 2.015024 3.178857 2.604577 2.635349 0.964883 0.000000 5.495350 4.922430 6.363883 6.516330 4.676982 5.349340 0.000000 3.609614 3.335894 3.743939 5.021513 3.177464 3.779773 3.453125 0.000000 3.631645 3.290158 4.956747 3.098278 3.948201 4.545899 5.824714 6.008821 0.000000 3.721010 2.870955 5.021865 3.907956 3.804527 4.641749 4.205392 4.862852 1.879011 0.000000 2.956524 1.938615 4.169096 3.315061 3.267620 4.165960 4.274431 4.227602 2.135724 0.970327 0.000000 3.787477 3.777209 5.054658 4.233319 2.820931 3.319312 3.251114 4.274510 3.441531 2.776678 3.019763 0.000000 4.199333 4.050959 5.342192 4.895373 3.158538 3.700801 2.330350 3.807050 4.217599 3.172871 3.357185 0.979671 0.000000 3.642536 3.065628 4.995796 3.932046 3.353602 4.128202 3.637947 4.557838 2.210656 0.983194 1.524994 1.809121 2.253350 0.000000 2.896803 3.110196 4.122451 3.439885 1.846868 2.368058 3.620171 3.751192 3.371659 2.915777 2.854738 0.978787 1.543218 2.097286 0.000000 3.582623 3.578629 3.869302 4.931186 2.777579 3.253968 3.210129 0.965283 5.904366 4.858126 4.335434 3.721798 3.232605 4.372405 3.198307 0.000000 2.687844 2.901912 3.123817 3.991436 1.796074 2.319977 3.588169 1.543586 5.145885 4.339791 3.782921 3.197908 2.957467 3.847730 2.490257 0.982724 0.000000 5.181848 4.859172 6.033765 6.201227 4.165524 4.715215 0.965059 3.256918 5.793202 4.384652 4.414925 2.816278 1.844626 3.664455 3.112490 2.758452 3.083207 0.000000 4.541720 4.280470 5.241699 5.695578 3.564122 4.123584 1.547712 2.303877 5.744840 4.405401 4.220511 2.967818 2.123157 3.758456 2.944273 1.782194 2.218153 0.984515 0.000000 3.751162 3.702284 4.989035 2.855821 4.169166 4.604628 6.660466 6.585104 0.978020 2.841111 2.963289 4.025869 4.888608 3.083707 3.837558 6.444886 5.603612 6.541698 6.442164 0.000000 2.924320 3.113369 4.095976 1.899482 3.474234 3.854955 6.592671 6.054394 1.522413 3.072056 2.906932 3.960356 4.802206 3.233544 3.541376 5.919830 5.025436 6.396242 6.160923 0.969934 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1063,-1.1622,.0172;.7938,-.5611,-1.2355;1.3474,-2.5433,-.1896;2.3232,-.5829,.5049;-.0003,-.9245,.9166;.1419,-1.3353,1.778;-3.8206,1.11,-.8554;-2.2364,-1.9489,-1.095;1.8249,2.3903,-.2101;.2151,2.2502,-1.1691;.4117,1.3314,-1.4113;-1.2606,1.5933,1.0895;-2.155,1.3791,.7521;-.3654,2.1457,-.3824;-.7996,.73,1.1028;-2.4297,-1.7035,-.1816;-1.5579,-1.4652,.2043;-3.7192,.7262,.0243;-3.3215,-.1615,-.1277;2.6358,2.2496,.3182;2.6373,1.2899,.4582; 0.9261852 0.6610166 0.4554612 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= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144467603169 -783.144467603 1 7.806429599023e+02 -3.173666190726e+03 9.591981848605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1206.100S Wed Jun 28 10:00:41 2023 -24.64060 -24.63827 -24.63304 -19.12322 -19.12049 -19.11854 -19.11380 -19.11055 -19.10732 -6.84964 -1.19128 -1.14979 -1.14473 -1.01961 -1.00971 -1.00613 -1.00185 -0.99342 -0.98814 -0.57082 -0.53573 -0.53091 -0.52520 -0.52141 -0.51971 -0.50799 -0.49293 -0.48938 -0.43334 -0.41861 -0.41383 -0.40899 -0.40225 -0.39910 -0.39339 -0.39201 -0.38085 -0.37483 -0.36302 -0.35171 -0.32451 -0.31793 -0.31677 -0.31394 -0.31141 -0.31000 -0.00297 0.02560 0.03012 0.03362 0.06486 0.08066 0.09529 0.10195 0.11642 0.12191 0.13500 0.14161 0.14363 0.15108 0.15787 0.16352 0.16623 0.17820 0.18593 0.19438 0.19975 0.20834 0.21545 0.21759 0.22287 0.23399 0.24339 0.25568 0.25708 0.25914 0.26525 0.26890 0.27231 0.27673 0.28279 0.28727 0.28912 0.29666 0.30304 0.31816 0.32300 0.32688 0.33473 0.34686 0.35720 0.36938 0.39908 0.41592 0.43931 0.44733 0.45651 0.47946 0.49045 0.49927 0.50693 0.53131 0.53743 0.55030 0.56245 0.57314 0.58061 0.58728 0.60032 0.62728 0.63203 0.64563 0.66721 0.67408 0.69176 0.76840 0.93203 0.94935 0.96552 0.98132 0.98718 0.99959 1.00607 1.01872 1.01965 1.04609 1.05309 1.06439 1.07735 1.08449 1.09279 1.10448 1.11275 1.14649 1.16472 1.20640 1.22276 1.23886 1.25097 1.26349 1.28582 1.29564 1.31321 1.33601 1.34276 1.34512 1.35594 1.36371 1.36760 1.38328 1.38564 1.39294 1.39926 1.41288 1.42246 1.44868 1.46217 1.47076 1.47826 1.49852 1.50900 1.51788 1.53024 1.53517 1.56981 1.59538 1.61434 1.63695 1.65045 1.68123 1.70547 1.71164 1.76765 1.78290 1.80452 1.83713 1.96306 2.00879 2.02702 2.03795 2.06581 2.10656 2.15935 2.21156 2.24832 2.27189 2.29163 2.29964 2.35259 2.36497 2.40255 2.42423 2.48958 2.56103 2.59440 2.60473 2.67300 2.70197 2.72471 2.72749 2.73899 2.75171 2.79198 2.82265 3.07077 3.08578 3.09345 3.10556 3.11661 3.13184 3.13782 3.14273 3.15203 3.15826 3.17014 3.17739 3.23243 3.31608 3.33173 3.33602 3.36851 3.39126 3.52556 3.66613 3.69828 3.71391 3.73973 3.77314 3.79162 3.80676 3.81298 3.83233 3.84233 3.85630 3.87311 3.88814 3.89866 3.91197 3.92942 3.94579 3.95704 3.96890 3.97791 4.10183 4.21663 4.24337 4.36416 4.64610 4.66271 4.95883 5.00990 5.01484 5.04640 5.05752 5.10621 5.32619 5.35593 5.36213 5.41365 5.43694 5.46650 5.56853 5.65735 5.68520 5.69212 5.72078 5.78412 6.30619 6.32536 6.34705 6.38417 6.41893 6.46128 6.47438 6.61645 6.63268 14.55012 49.89018 49.89833 49.90694 49.92250 49.95322 49.96598 66.83180 66.84744 66.85166 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 B F F F O H H H H O H O H H H O H O H O H 0.993532 -0.483818 -0.466784 -0.480491 -0.808029 0.331452 0.309362 0.312813 0.369007 -0.712619 0.311556 -0.833239 0.420636 0.384327 0.404911 -0.722672 0.402611 -0.731071 0.417944 -0.742589 0.323161 -1.00000 -6.0549 -4.5806 -1.4371 7.7272 -97.5924 -96.1022 -63.8278 -6.4524 11.0401 -4.6197 -11.7516 -10.2614 22.0130 -6.4524 11.0401 -4.6197 -3.3779 -37.6405 2.1489 -40.9844 -22.9538 -47.0107 -8.1829 -29.3212 -2.8771 -2.7592 -1962.2059 -1262.9400 -264.2332 -142.2246 120.1084 -82.6788 6.5950 25.3460 -12.8176 -575.6137 -279.6371 -241.7752 -33.9810 23.4706 3.4998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF39 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1444676 RMSD=8.413e-09 Dipole=0.4446922,2.968036,-0.4850934 Quadrupole=-0.0353885,-12.9701312,13.0055198,0.2841029,-11.0147054,-3.6450945 PG=C01 [X(B1F3H11O6)] 0 -1.5492699143 -0.0511298235 -0.2557258068 0 -0.6946087483 -0.2384763129 -1.3793727624 0 -2.65911465 0.7342501161 -0.6553591189 0 -2.0527322693 -1.3313222646 0.1468225001 0 -0.7785121127 0.5772727039 0.7934780228 0 -1.314727566 0.7566910201 1.5753224196 0 3.5790135933 1.9235627644 -0.2426842019 0 0.3661398364 2.9060508228 -1.0403265498 0 0.5208764079 -3.0326654148 -0.1383081981 0 1.6852206909 -1.7725060539 -0.9044568547 0 0.9400616685 -1.2756722026 -1.2778592385 0 1.8403766656 -0.2627453598 1.4207289509 0 2.3570273925 0.5313203927 1.1711560366 0 1.872972459 -1.2849873901 -0.0715435114 0 0.9102480529 0.0042208642 1.2737112257 0 0.5159658274 2.8714788723 -0.0873684417 0 0.0235561736 2.0768785961 0.2157652081 0 3.0866657703 2.1134808936 0.5653159396 0 2.2107450316 2.4435307818 0.2601948055 0 -0.2234134974 -3.5210571567 0.2666959541 0 -0.9298105728 -2.8567592962 0.2886631722 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5493,-.0511,-.2557;-.6946,-.2385,-1.3794;-2.6591,.7342,-.6554;-2.0527,-1.3313,.1468;-.7785,.5773,.7935;-1.3147,.7567,1.5753;3.579,1.9236,-.2427;.3661,2.9061,-1.0403;.5209,-3.0327,-.1383;1.6852,-1.7725,-.9045;.9401,-1.2757,-1.2779;1.8404,-.2627,1.4207;2.357,.5313,1.1712;1.873,-1.285,-.0715;.9102,.0042,1.2737;.516,2.8715,-.0874;.0236,2.0769,.2158;3.0867,2.1135,.5653;2.2107,2.4435,.2602;-.2234,-3.5211,.2667;-.9298,-2.8568,.2887; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 650.6917600612 21 21 21 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=141 Grimme-D3(BJ) -0.0205098880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424123 0.000000 1.417139 2.308609 0.000000 1.433322 2.316913 2.297343 0.000000 1.445609 2.322448 2.379167 2.384226 0.000000 2.015024 3.178857 2.604577 2.635349 0.964883 0.000000 5.495350 4.922430 6.363883 6.516330 4.676982 5.349340 0.000000 3.609614 3.335894 3.743939 5.021513 3.177464 3.779773 3.453125 0.000000 3.631645 3.290158 4.956747 3.098278 3.948201 4.545899 5.824714 6.008821 0.000000 3.721010 2.870955 5.021865 3.907956 3.804527 4.641749 4.205392 4.862852 1.879011 0.000000 2.956524 1.938615 4.169096 3.315061 3.267620 4.165960 4.274431 4.227602 2.135724 0.970327 0.000000 3.787477 3.777209 5.054658 4.233319 2.820931 3.319312 3.251114 4.274510 3.441531 2.776678 3.019763 0.000000 4.199333 4.050959 5.342192 4.895373 3.158538 3.700801 2.330350 3.807050 4.217599 3.172871 3.357185 0.979671 0.000000 3.642536 3.065628 4.995796 3.932046 3.353602 4.128202 3.637947 4.557838 2.210656 0.983194 1.524994 1.809121 2.253350 0.000000 2.896803 3.110196 4.122451 3.439885 1.846868 2.368058 3.620171 3.751192 3.371659 2.915777 2.854738 0.978787 1.543218 2.097286 0.000000 3.582623 3.578629 3.869302 4.931186 2.777579 3.253968 3.210129 0.965283 5.904366 4.858126 4.335434 3.721798 3.232605 4.372405 3.198307 0.000000 2.687844 2.901912 3.123817 3.991436 1.796074 2.319977 3.588169 1.543586 5.145885 4.339791 3.782921 3.197908 2.957467 3.847730 2.490257 0.982724 0.000000 5.181848 4.859172 6.033765 6.201227 4.165524 4.715215 0.965059 3.256918 5.793202 4.384652 4.414925 2.816278 1.844626 3.664455 3.112490 2.758452 3.083207 0.000000 4.541720 4.280470 5.241699 5.695578 3.564122 4.123584 1.547712 2.303877 5.744840 4.405401 4.220511 2.967818 2.123157 3.758456 2.944273 1.782194 2.218153 0.984515 0.000000 3.751162 3.702284 4.989035 2.855821 4.169166 4.604628 6.660466 6.585104 0.978020 2.841111 2.963289 4.025869 4.888608 3.083707 3.837558 6.444886 5.603612 6.541698 6.442164 0.000000 2.924320 3.113369 4.095976 1.899482 3.474234 3.854955 6.592671 6.054394 1.522413 3.072056 2.906932 3.960356 4.802206 3.233544 3.541376 5.919830 5.025436 6.396242 6.160923 0.969934 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1063,-1.1622,.0172;.7938,-.5611,-1.2355;1.3474,-2.5433,-.1896;2.3232,-.5829,.5049;-.0003,-.9245,.9166;.1419,-1.3353,1.778;-3.8206,1.11,-.8554;-2.2364,-1.9489,-1.095;1.8249,2.3903,-.2101;.2151,2.2502,-1.1691;.4117,1.3314,-1.4113;-1.2606,1.5933,1.0895;-2.155,1.3791,.7521;-.3654,2.1457,-.3824;-.7996,.73,1.1028;-2.4297,-1.7035,-.1816;-1.5579,-1.4652,.2043;-3.7192,.7262,.0243;-3.3215,-.1615,-.1277;2.6358,2.2496,.3182;2.6373,1.2899,.4582; 0.9261852 0.6610166 0.4554612 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= 489 RedAO= T EigKep= 6.57D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148674532436 -783.181617440223 -0.032942907786 -783.181780974123 -0.000163533901 -783.181935018853 -0.000154044730 -783.181943961479 -0.000008942626 -783.181944877903 -0.000000916425 -783.181944900228 -0.000000022325 -783.181944911592 -0.000000011364 -783.181944911583 0.000000000009 -783.181944912 9 7.805289716296e+02 -3.173987640496e+03 9.595961455947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1969.300S Wed Jun 28 10:04:48 2023 -24.63866 -24.63638 -24.63125 -19.12297 -19.12023 -19.11651 -19.11350 -19.11025 -19.10725 -6.83945 -1.18757 -1.14683 -1.14177 -1.01822 -1.00835 -1.00432 -1.00024 -0.99194 -0.98668 -0.56745 -0.53406 -0.52923 -0.52318 -0.51992 -0.51823 -0.50603 -0.49011 -0.48653 -0.43216 -0.41755 -0.41333 -0.40848 -0.40176 -0.39880 -0.39310 -0.39200 -0.38014 -0.37423 -0.36220 -0.35064 -0.32458 -0.31810 -0.31621 -0.31411 -0.31151 -0.31034 -0.00345 0.02512 0.02952 0.03304 0.06342 0.07848 0.09216 0.09953 0.11328 0.11871 0.13289 0.13951 0.14140 0.14711 0.15322 0.15912 0.16276 0.17069 0.18314 0.19142 0.19625 0.20183 0.21150 0.21282 0.22060 0.22610 0.23337 0.24192 0.24695 0.25194 0.25781 0.26144 0.26706 0.27118 0.27300 0.27685 0.28337 0.28552 0.29610 0.29898 0.30634 0.31741 0.31878 0.33989 0.34401 0.36472 0.39136 0.40062 0.41273 0.41615 0.43342 0.43839 0.44447 0.46219 0.46992 0.48222 0.48582 0.51150 0.51634 0.53299 0.54523 0.55172 0.55660 0.56949 0.57125 0.58023 0.59233 0.60594 0.61262 0.62390 0.63097 0.63622 0.65689 0.66428 0.66612 0.67154 0.70270 0.70450 0.71973 0.72802 0.74134 0.75288 0.75699 0.78004 0.79086 0.81179 0.81866 0.82148 0.83685 0.85050 0.86855 0.88523 0.89367 0.92135 0.92780 0.93328 0.94083 0.96156 0.97279 0.97733 0.99667 0.99802 1.00320 1.01598 1.02203 1.02625 1.03336 1.03540 1.04663 1.05924 1.06438 1.06682 1.08270 1.08968 1.10184 1.11100 1.11559 1.13161 1.13607 1.14982 1.15562 1.16607 1.17794 1.20182 1.21237 1.21973 1.23115 1.23636 1.24439 1.26568 1.27513 1.27991 1.28580 1.29801 1.30834 1.31977 1.33075 1.33906 1.35182 1.35784 1.37256 1.38653 1.39064 1.39873 1.41366 1.42269 1.43412 1.44092 1.45072 1.46151 1.46477 1.47640 1.49117 1.51571 1.53260 1.55136 1.56182 1.57849 1.59467 1.59801 1.61268 1.63323 1.64384 1.65173 1.66094 1.68196 1.70371 1.71561 1.73983 1.76584 1.77589 1.79831 1.83441 1.84224 1.87154 1.89615 1.92795 1.96938 1.98118 2.00372 2.03763 2.07091 2.08915 2.16520 2.17930 2.20452 2.21484 2.23121 2.25924 2.27680 2.29198 2.30613 2.32628 2.38967 2.53164 2.54712 2.57961 2.67656 2.69839 2.71403 2.73963 2.75079 2.75737 2.77320 2.78102 2.81233 2.83795 2.84056 2.85811 2.87315 2.90364 3.02519 3.07562 3.11114 3.11472 3.16720 3.18138 3.18868 3.21275 3.22229 3.24875 3.26865 3.28087 3.30858 3.32824 3.34430 3.35370 3.38442 3.39319 3.40742 3.43349 3.45154 3.45658 3.47205 3.49096 3.50011 3.51779 3.54413 3.57669 3.58844 3.61031 3.63031 3.64655 3.79901 3.82595 3.84734 3.91868 3.93660 3.95347 3.99401 4.03164 4.04652 4.05570 4.09276 4.12826 4.14141 4.15293 4.16128 4.19518 4.23034 4.24480 4.27402 4.31486 4.34440 4.34868 4.36699 4.38187 4.64741 4.65665 4.65774 4.66041 4.66738 4.68068 4.70425 4.72742 4.73569 4.73813 4.76043 4.76783 4.77487 4.79120 4.80042 4.83896 4.86261 4.87665 4.89535 4.89737 4.90631 4.92810 4.95064 4.98023 5.00607 5.01474 5.01925 5.03401 5.03829 5.04448 5.05408 5.06204 5.08651 5.14041 5.15865 5.16289 5.17028 5.20504 5.21722 5.23079 5.26286 5.26666 5.27017 5.30994 5.31532 5.32381 5.34626 5.35016 5.36342 5.37545 5.38801 5.39997 5.41745 5.43476 5.43779 5.46982 5.47125 5.48224 5.49614 5.52764 5.56290 5.59411 5.60044 5.60398 5.60772 5.62859 5.64455 5.65856 5.68233 5.70585 5.72637 5.77488 5.80802 5.81833 5.84395 5.88542 5.90827 5.92121 5.97858 6.11509 6.42182 6.43486 6.49710 6.50190 6.52229 6.58332 6.65442 6.65790 6.66035 6.66506 6.68406 6.71549 6.72246 6.74622 6.79547 6.86555 6.87989 6.91609 6.94452 6.96020 6.96934 7.00031 7.01021 7.02604 7.03653 7.06120 7.07130 7.08550 7.10827 7.12605 7.14245 7.15313 7.23639 7.33260 7.35965 7.39667 7.41768 7.42964 7.65472 8.05322 8.06879 14.33869 14.34975 14.36222 14.37393 14.38026 14.38278 14.38670 14.39657 14.40525 14.41325 14.42211 14.43961 14.44356 14.46559 14.47839 14.48196 14.52271 14.59320 14.64468 14.66745 14.68301 14.68705 14.70510 14.71439 15.00365 15.07012 15.07847 15.09103 15.10037 15.10963 16.00018 19.33708 19.34918 19.36656 19.37604 19.38309 19.39933 19.40836 19.41417 19.44785 19.46541 19.51901 19.56882 19.58219 19.62482 19.64814 50.01792 50.03015 50.04265 50.05919 50.06840 50.18974 66.99597 67.06701 67.06976 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 B F F F O H H H H O H O H H H O H O H O H 1.322168 -0.522082 -0.574441 -0.489831 -0.993646 0.303290 0.282201 0.292527 0.412807 -0.762163 0.332873 -0.907920 0.440996 0.415405 0.475173 -0.812363 0.521651 -0.784094 0.500316 -0.822860 0.369996 -1.00000 -6.0045 -4.2760 -1.2946 7.4843 -96.0596 -94.4238 -63.4088 -6.0351 10.5899 -4.4895 -11.4289 -9.7931 21.2219 -6.0351 10.5899 -4.4895 -4.4787 -33.6188 2.0372 -39.9071 -21.1010 -44.3344 -8.0039 -28.1612 -2.6635 -2.6693 -1931.8695 -1245.6257 -262.6796 -136.4323 113.7260 -76.2034 5.9375 24.7454 -12.7486 -563.8155 -278.6490 -237.9256 -31.7615 23.0157 3.3643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF39 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1819449 RMSD=8.024e-09 Dipole=0.5066213,2.8703796,-0.4178102 Quadrupole=-0.16796,-12.3693411,12.5373011,0.1877808,-10.6340942,-3.480779 PG=C01 [X(B1F3H11O6)] 0 -1.5492699143 -0.0511298235 -0.2557258068 0 -0.6946087483 -0.2384763129 -1.3793727624 0 -2.65911465 0.7342501161 -0.6553591189 0 -2.0527322693 -1.3313222646 0.1468225001 0 -0.7785121127 0.5772727039 0.7934780228 0 -1.314727566 0.7566910201 1.5753224196 0 3.5790135933 1.9235627644 -0.2426842019 0 0.3661398364 2.9060508228 -1.0403265498 0 0.5208764079 -3.0326654148 -0.1383081981 0 1.6852206909 -1.7725060539 -0.9044568547 0 0.9400616685 -1.2756722026 -1.2778592385 0 1.8403766656 -0.2627453598 1.4207289509 0 2.3570273925 0.5313203927 1.1711560366 0 1.872972459 -1.2849873901 -0.0715435114 0 0.9102480529 0.0042208642 1.2737112257 0 0.5159658274 2.8714788723 -0.0873684417 0 0.0235561736 2.0768785961 0.2157652081 0 3.0866657703 2.1134808936 0.5653159396 0 2.2107450316 2.4435307818 0.2601948055 0 -0.2234134974 -3.5210571567 0.2666959541 0 -0.9298105728 -2.8567592962 0.2886631722