Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF11 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.121,-1.1803,-.0839;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2875,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.4189;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8482,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141323/Gau-4361.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141323/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3886 1.4323 1.3934 1.4618 1.6943 1.3767 0.9654 0.9861 1.0759 0.9653 0.9651 0.965 0.9696 1.0368 1.0409 1.0382 1.4711 1.4811 1.4802 0.9652 0.9649 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9987 110.6603 107.65 107.5361 110.2359 111.7427 116.8334 116.441 113.521 108.8876 107.7874 108.3662 107.3064 106.147 105.0636 108.4588 108.7707 104.8091 105.7726 106.8968 104.7026 108.7211 108.3816 104.6176 104.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 1 18 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6023 177.4338 178.2467 175.7117 191.5657 180.341 180.2721 178.9674 182.6038 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 62.834 -57.175 -179.2168 54.8859 -177.4712 -63.8907 63.7522 176.5883 -55.7688 45.6337 -65.8729 -91.217 24.3079 139.162 -105.3132 3.1421 115.3078 119.1553 -128.679 90.9429 -20.901 -157.3107 90.8454 134.8755 23.7651 22.5572 -88.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 675.2181310449 23 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00267 0.00290 0.00413 0.00652 0.01066 0.01555 0.01825 0.02465 0.02925 0.03026 0.03358 0.03434 0.03743 0.04138 0.04195 0.04576 0.04827 0.05556 0.05866 0.06373 0.06872 0.07264 0.07489 0.08034 0.09165 0.10159 0.10690 0.11092 0.11440 0.11570 0.12651 0.13332 0.14192 0.14583 0.15809 0.16073 0.16144 0.16453 0.17351 0.18173 0.21772 0.25133 0.32702 0.32996 0.37129 0.39425 0.41181 0.41502 0.44604 0.45677 0.51063 0.53494 0.54039 0.54297 0.54441 0.54495 0.54604 0.54621 0.55785 0.68856 0.83400 1.22846 -2.66238280e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66615 2.74336 2.67150 2.73086 3.35942 2.73186 1.82575 1.85856 1.99071 1.83716 1.82710 1.82737 1.83440 1.95665 1.95652 1.95674 2.85227 2.84691 2.85339 1.83874 1.82710 1.83846 1.88141 1.92109 1.89109 1.87303 1.93809 1.95783 2.04188 1.98056 1.96858 1.93071 1.89994 1.83833 1.89842 1.82125 1.81454 1.87201 1.95073 1.84581 1.76805 1.78134 1.84370 1.95319 1.95103 1.84567 1.75794 2.87936 3.03071 2.98709 2.98721 2.97039 3.48674 3.14462 3.14655 3.10300 3.19917 1.03621 -1.03252 3.10516 1.01404 -3.05608 -1.04907 1.16399 3.13831 -0.93181 0.79346 -1.08830 -1.70272 0.31144 2.37191 -1.89712 0.22245 2.16346 2.23008 -2.11209 1.57439 -0.36411 -2.82801 1.51667 2.65564 0.71799 0.77172 -1.16593 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00006 -0.00002 0.00005 0.00016 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 -0.00002 -0.00019 0.00010 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00000 -0.00010 -0.00008 -0.00000 -0.00002 0.00009 0.00006 0.00006 -0.00002 0.00001 0.00003 -0.00011 -0.00000 -0.00011 0.00011 0.00001 -0.00000 0.00005 -0.00001 0.00012 0.00012 0.00001 -0.00007 0.00009 0.00004 0.00001 -0.00005 0.00002 -0.00003 -0.00004 0.00016 0.00019 0.00021 0.00017 0.00006 0.00012 0.00002 0.00015 0.00004 -0.00001 -0.00004 -0.00046 -0.00030 -0.00037 -0.00021 0.00028 0.00036 0.00048 0.00056 -0.00007 0.00003 -0.00008 0.00003 -0.00011 -0.00018 -0.00010 -0.00018 -0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00011 -0.00000 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00008 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00005 -0.00007 -0.00000 -0.00002 -0.00000 0.00006 0.00000 -0.00001 0.00003 0.00009 -0.00004 -0.00000 -0.00008 0.00008 0.00001 0.00003 0.00006 -0.00001 0.00003 0.00010 0.00002 0.00005 -0.00002 -0.00007 0.00007 -0.00000 -0.00017 0.00007 0.00008 0.00008 0.00010 0.00009 0.00013 0.00004 0.00013 0.00004 0.00014 0.00005 -0.00012 -0.00022 0.00003 0.00007 0.00010 0.00014 -0.00003 0.00005 -0.00002 0.00006 -0.00020 -0.00012 -0.00012 -0.00004 0.00019 0.00016 0.00018 0.00016 -0.00004 0.00005 0.00006 -0.00006 0.00003 0.00027 0.00000 0.00001 -0.00010 -0.00001 0.00000 -0.00000 -0.00001 0.00007 0.00002 -0.00006 -0.00003 -0.00027 0.00018 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00002 -0.00016 -0.00015 -0.00000 -0.00005 0.00009 0.00012 0.00007 -0.00004 0.00004 0.00012 -0.00014 -0.00001 -0.00019 0.00019 0.00002 0.00002 0.00011 -0.00002 0.00015 0.00022 0.00002 -0.00002 0.00006 -0.00003 0.00008 -0.00005 -0.00015 0.00005 0.00004 0.00024 0.00029 0.00030 0.00029 0.00010 0.00025 0.00005 0.00029 0.00009 -0.00013 -0.00026 -0.00043 -0.00023 -0.00027 -0.00007 0.00025 0.00040 0.00046 0.00061 -0.00027 -0.00008 -0.00020 -0.00002 0.00008 -0.00002 0.00008 -0.00002 2.66612 2.74341 2.67156 2.73080 3.35945 2.73213 1.82575 1.85857 1.99061 1.83715 1.82710 1.82737 1.83439 1.95672 1.95654 1.95668 2.85224 2.84664 2.85357 1.83875 1.82710 1.83845 1.88143 1.92105 1.89113 1.87300 1.93808 1.95786 2.04172 1.98041 1.96858 1.93067 1.90004 1.83845 1.89849 1.82121 1.81458 1.87212 1.95059 1.84581 1.76787 1.78153 1.84373 1.95321 1.95114 1.84565 1.75809 2.87958 3.03073 2.98708 2.98728 2.97036 3.48682 3.14457 3.14640 3.10305 3.19921 1.03645 -1.03223 3.10546 1.01434 -3.05598 -1.04882 1.16405 3.13860 -0.93172 0.79333 -1.08856 -1.70315 0.31121 2.37164 -1.89719 0.22269 2.16386 2.23054 -2.11147 1.57412 -0.36420 -2.82821 1.51666 2.65572 0.71797 0.77180 -1.16595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.000852 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.316529e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4109 1.4517 1.4137 1.4451 1.7777 1.4456 0.9661 0.9835 1.0534 0.9722 0.9669 0.967 0.9707 1.0354 1.0353 1.0355 1.5094 1.5065 1.5099 0.973 0.9669 0.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.797 110.0701 108.3515 107.3166 111.0446 112.1756 116.9908 113.4776 112.7913 110.6218 108.8587 105.3286 108.7717 104.3497 103.9654 107.2582 111.7686 105.7574 101.302 102.0634 105.6364 111.9094 111.786 105.7492 100.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 1 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.647 171.1479 171.1547 170.1908 199.7755 180.1736 180.2838 177.7887 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 59.3703 -59.1593 177.9128 58.1004 -175.1005 -60.1071 66.692 179.812 -53.389 45.4618 -62.355 -97.5585 17.8442 135.9002 -108.6971 12.7453 123.9572 127.7743 -121.0138 90.2056 -20.8622 -162.0332 86.899 152.1569 41.1379 44.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205969124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.121,-1.1803,-.084;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2874,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.419;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8483,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; 0.000000 1.388631 0.000000 1.432313 2.296696 0.000000 1.393400 2.288064 2.279423 0.000000 1.461773 2.301302 2.374169 2.363767 0.000000 2.667012 3.035638 1.694279 2.953243 3.951990 0.000000 2.413312 2.760979 2.910891 3.618371 1.376656 4.511383 0.000000 3.511697 3.487604 2.743364 4.798343 3.761487 3.470516 3.106430 0.000000 4.681380 5.151013 4.433929 3.783070 5.966050 3.357416 7.037150 6.799972 0.000000 4.688479 3.841898 4.552115 4.962067 5.999920 3.507841 6.309824 5.057993 4.853878 0.000000 3.357718 3.462040 3.634192 4.640312 2.452350 5.146489 1.075883 2.935625 7.926098 6.718742 0.000000 3.757056 3.543449 4.255273 5.006519 2.902138 5.673466 1.653796 3.474880 8.382564 6.769381 0.969616 0.000000 3.470721 3.611529 2.664009 3.559534 4.838708 0.986100 5.413432 4.169143 2.973566 2.986256 6.024826 6.485724 0.000000 3.568767 3.777371 3.068477 3.250937 4.989291 1.620768 5.785085 5.017798 2.002320 3.219490 6.524514 6.952070 1.040943 0.000000 3.451569 3.452085 3.375734 4.824699 2.936780 4.707863 1.713311 1.989132 7.750816 6.219273 1.036803 1.616549 5.543353 6.178925 0.000000 3.618377 3.354054 3.011752 3.891773 4.994690 1.606991 5.422317 4.014610 3.663154 2.005740 5.937806 6.267931 1.038212 1.686952 5.403984 0.000000 4.116798 4.385576 4.007949 3.298068 5.481543 2.923658 6.507911 6.287359 0.965084 4.009972 7.375122 7.751200 2.511447 1.471122 7.195869 3.003226 0.000000 3.538592 3.906628 3.706538 2.515887 4.818198 3.028547 5.948536 6.177518 1.529469 4.339491 6.882586 7.234634 2.910434 1.966684 6.829240 3.371842 0.965239 0.000000 4.031228 3.915554 3.492911 5.391623 3.981425 4.392642 3.016990 0.965289 7.690643 5.734421 2.517561 2.966585 5.102534 5.924164 1.481138 4.888519 7.150835 6.979082 0.000000 4.699141 4.768791 3.998581 6.023174 4.541874 4.893574 3.549539 1.528245 8.201472 6.511189 2.972261 3.540712 5.619303 6.481230 2.010505 5.513213 7.745295 7.602935 0.964873 0.000000 4.187577 3.422756 3.864180 4.670872 5.451159 2.889141 5.648690 4.133218 4.898292 0.965026 5.998474 6.122596 2.516064 3.031054 5.419846 1.480152 4.106094 4.391475 4.837583 5.581852 0.000000 3.603519 2.639614 3.514676 4.241129 4.760965 2.968806 4.888760 3.705771 5.209846 1.527789 5.222145 5.264462 2.892374 3.366074 4.714977 1.964600 4.362107 4.438387 4.307809 5.144215 0.965665 0.000000 2.048203 3.165305 2.650389 2.598948 0.965395 4.256480 1.920315 4.225185 6.049038 6.714596 2.915667 3.517354 5.181711 5.287088 3.433127 5.506744 5.706444 5.021700 4.463366 4.860809 6.147032 5.538003 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3042,-1.0689,.1688;-.2894,-.2763,1.3089;-.1138,-.2359,-.9807;.7405,-1.9905,.1971;-1.6069,-1.7289,.1047;1.3581,.5964,-1.0866;-2.7121,-.9092,.1457;-1.8645,1.8758,-.9384;4.2248,-1.1498,-1.0131;2.4066,2.4307,1.7136;-3.5598,-.2473,.1734;-3.8243,-.1433,1.1005;2.2211,1.0456,-.9255;2.8897,.2973,-.6487;-3.2583,.6842,-.1676;2.0566,1.6595,-.1046;3.7838,-.794,-.2318;3.206,-1.5055,.0708;-2.7868,1.9922,-.6782;-3.2505,2.1888,-1.5012;1.6988,2.4986,1.0611;.9473,2.0501,1.4691;-1.6952,-2.3355,-.6412; 1.0825076 0.5375780 0.4222228 -24.65422 -24.64533 -24.64458 -19.18695 -19.18625 -19.15943 -19.15932 -19.15917 -19.13723 -6.85815 -1.20801 -1.16371 -1.16031 -1.09236 -1.09011 -1.05031 -1.04702 -1.04313 -1.02203 -0.59337 -0.58488 -0.58434 -0.58282 -0.57544 -0.55937 -0.55876 -0.55777 -0.53720 -0.51025 -0.50363 -0.45860 -0.44970 -0.43138 -0.42899 -0.42180 -0.41945 -0.41278 -0.40696 -0.39597 -0.39049 -0.37490 -0.37031 -0.35663 -0.35576 -0.35239 -0.33832 -0.01215 0.00962 0.01619 0.02929 0.05065 0.06503 0.08512 0.09505 0.09883 0.10607 0.11516 0.12545 0.13340 0.13816 0.14253 0.14732 0.15868 0.15988 0.16276 0.16936 0.17609 0.18004 0.18302 0.19345 0.20033 0.21140 0.21240 0.21841 0.22415 0.23425 0.23686 0.24893 0.26253 0.26391 0.26831 0.27535 0.28199 0.28828 0.29555 0.29960 0.30536 0.32487 0.33409 0.33645 0.34188 0.34662 0.35463 0.36496 0.37529 0.39252 0.41872 0.43198 0.44232 0.44990 0.47621 0.48013 0.49219 0.49612 0.50164 0.51218 0.51733 0.52931 0.53500 0.54614 0.54828 0.56811 0.58083 0.59491 0.61209 0.62544 0.65681 0.66258 0.66760 0.74614 0.87897 0.90557 0.91913 0.93069 0.93815 0.94986 0.95823 0.97065 0.98808 0.99702 1.00690 1.01576 1.01750 1.03469 1.04163 1.04842 1.06073 1.08400 1.10484 1.16014 1.16228 1.19363 1.21075 1.21248 1.23151 1.24777 1.28167 1.29514 1.30979 1.32301 1.33219 1.35894 1.37228 1.38465 1.39483 1.40270 1.42626 1.42800 1.43730 1.44544 1.45734 1.47691 1.48464 1.50516 1.51255 1.52768 1.56365 1.57367 1.59593 1.60590 1.61875 1.62707 1.64066 1.65406 1.66470 1.68829 1.72995 1.75142 1.80405 1.81900 1.82748 1.85247 1.90432 1.94884 1.96864 1.97883 1.98284 1.98899 2.01206 2.03166 2.04710 2.05276 2.08308 2.11958 2.20339 2.23136 2.27100 2.31140 2.32126 2.34640 2.35467 2.39686 2.47942 2.55510 2.58022 2.58986 2.59876 2.61174 2.63390 2.66722 2.67661 2.74809 2.77714 2.78567 2.82048 2.85800 3.09328 3.11349 3.12932 3.13790 3.15130 3.16765 3.16979 3.18206 3.25204 3.26206 3.26869 3.28086 3.28488 3.29143 3.29792 3.30451 3.46868 3.47794 3.50580 3.63191 3.67108 3.68458 3.77113 3.78599 3.79988 3.81545 3.82394 3.83278 3.83727 3.84396 3.85736 3.86472 3.87316 3.88643 3.88719 3.91537 3.92305 3.97078 3.97257 4.09598 4.24222 4.25863 4.38642 4.65092 4.66234 4.93470 4.94802 4.95881 5.00652 5.09895 5.14934 5.25425 5.32450 5.35611 5.39440 5.51924 5.58059 5.58620 5.58960 5.67697 5.69574 5.78502 5.85260 6.29091 6.33282 6.38365 6.41698 6.44790 6.46038 6.53573 6.58422 6.62777 14.56035 49.83925 49.84283 49.87120 49.88248 49.89557 49.93649 66.82957 66.83370 66.84593 1-A. -1.1985 3.0527 -2.3860 4.0556 -5.7293 -52.4308 -48.4639 -5.3570 1.3672 6.0103 29.8120 -16.8895 -12.9226 -5.3570 1.3672 6.0103 -12.0819 -12.1086 2.3035 1.5604 -0.5626 -16.7134 -5.1471 19.3144 -14.8173 36.4592 -1248.0107 -849.6482 -221.5238 -154.6814 -139.9822 -11.6980 16.4000 30.7519 19.4597 -317.2383 -201.8019 -123.1353 28.1350 73.5602 -18.1904 0 0 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; 0.000000 1.410868 0.000000 1.451725 2.313027 0.000000 1.413695 2.314738 2.308198 0.000000 1.445111 2.315761 2.388000 2.372570 0.000000 2.758694 3.062750 1.777730 3.052479 4.038933 0.000000 2.417183 2.784287 2.875190 3.670127 1.445639 4.531682 0.000000 2.869661 2.969386 1.967477 4.102051 3.334273 2.713336 2.867560 0.000000 4.367308 4.787021 4.282759 3.369891 5.633789 3.363691 6.752916 5.918986 0.000000 4.412266 3.368430 4.423125 4.797357 5.619965 3.565976 5.831004 4.400231 5.025294 0.000000 3.301171 3.430307 3.492376 4.635894 2.495328 5.029181 1.053438 2.843334 7.574117 6.114021 0.000000 3.771792 3.585103 4.180426 5.082437 2.979668 5.617055 1.647153 3.465521 8.078187 6.153075 0.970723 0.000000 3.450871 3.481239 2.702415 3.547293 4.825295 0.983507 5.349305 3.462664 3.057548 3.071200 5.832723 6.334246 0.000000 3.432376 3.545577 3.007558 3.119047 4.856260 1.594979 5.628976 4.195355 2.072534 3.335938 6.259260 6.737378 1.035344 0.000000 3.259717 3.276061 3.096295 4.662804 2.888417 4.418860 1.660874 1.956254 7.271357 5.513829 1.035415 1.631339 5.192155 5.754343 0.000000 3.467396 3.081263 2.946995 3.774168 4.826842 1.590917 5.201293 3.317267 3.710406 2.073370 5.598909 5.963089 1.035463 1.667404 4.926657 0.000000 3.720184 3.942494 3.767705 2.838511 5.060738 2.875049 6.122582 5.316507 0.966860 4.146913 6.919462 7.351693 2.537369 1.509358 6.608571 2.993099 0.000000 2.980249 3.385684 3.265614 1.920569 4.230027 2.860013 5.394687 4.989311 1.546784 4.381372 6.263017 6.699478 2.837760 1.949505 6.068811 3.247241 0.973017 0.000000 3.542041 3.439117 2.865970 4.873626 3.746251 3.640097 2.907831 0.972185 6.847835 4.778146 2.534170 3.030329 4.315286 5.078789 1.506518 4.028010 6.203509 5.865730 0.000000 4.293356 4.352223 3.408961 5.577273 4.425965 4.087204 3.538844 1.544882 7.381734 5.518254 3.053195 3.631028 4.780178 5.616240 2.071578 4.609471 6.817991 6.519296 0.966858 0.000000 3.774686 2.837943 3.608716 4.352482 4.959689 2.844362 5.080748 3.444232 4.908019 0.967005 5.326129 5.454327 2.535407 3.017464 4.661770 1.509947 4.050716 4.175165 3.849623 4.574733 0.000000 3.031599 1.926247 3.162136 3.709969 4.133121 2.872822 4.284824 3.150337 4.895329 1.546701 4.602557 4.682689 2.824026 3.158631 4.067218 1.942436 3.985414 3.886809 3.543210 4.392661 0.972874 0.000000 2.025704 3.176033 2.674485 2.579304 0.966144 4.364675 2.001782 3.813032 5.735376 6.400539 2.985901 3.603082 5.212782 5.192487 3.429885 5.385513 5.306484 4.436036 4.280651 4.814380 5.717434 4.948964 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2686,-1.0432,.1318;-.2085,-.1953,1.2578;-.1606,-.2136,-1.0547;.8355,-1.9261,.1298;-1.5302,-1.7475,.1594;1.311,.77,-1.2201;-2.6794,-.8704,.1664;-1.3263,1.3706,-1.0041;3.9965,-1.2098,-.7927;1.8077,2.4259,1.8988;-3.4465,-.1496,.1264;-3.7805,.0033,1.025;2.1312,1.2104,-.903;2.7428,.4298,-.6052;-2.9909,.7166,-.2116;1.8317,1.7099,-.0469;3.4367,-.8157,-.1099;2.6843,-1.4231,-.002;-2.1347,1.8395,-.7364;-2.4964,2.2197,-1.5485;1.1719,2.2833,1.1843;.6248,1.5291,1.4643;-1.6077,-2.4043,-.5449; 1.1388287 0.6396356 0.4982745 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -4.71522630e-01 1.20101136e+00 -9.38726490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006800180 -0.003903320 0.000065532 -0.003648877 0.006363900 -0.008077437 0.002971514 0.006348620 0.004723646 -0.007424464 -0.005969564 0.004093625 0.001550850 -0.002036494 0.000237361 0.000488828 -0.000697321 0.000096525 -0.000950393 0.000261127 0.000337181 -0.003427649 -0.000144361 0.001333333 -0.001329341 -0.000106392 0.002622267 -0.003084624 0.000552569 -0.001261252 0.000677529 0.000895670 -0.002011245 0.000657232 -0.000525107 -0.000873395 -0.000127738 0.000355219 -0.000170423 0.001825896 0.001941859 -0.000362551 0.000195904 -0.002299415 0.000232752 0.000467527 -0.000567378 0.002196140 -0.001664685 0.000722015 -0.000179873 0.001731272 -0.003105657 -0.002178725 0.000006409 0.000856439 -0.000960227 0.002656389 0.001528126 0.001082159 0.000123972 0.001741267 0.000004227 0.002588931 -0.002005230 -0.001859478 -0.001084664 -0.000206571 0.000909859 0.008077437 0.002633899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018809913523 -784.018810229282 -0.000000315759 -784.018810227100 0.000000002182 -784.018810234549 -0.000000007448 -784.018810234597 -0.000000000049 -784.018810235 5 7.814169374559e+02 -3.250356772290e+03 9.819850791987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14408.700S Wed Jun 28 12:42:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.020362 -0.453308 -0.477993 -0.462902 -0.786766 0.392849 0.577304 0.346069 0.341398 0.332564 -0.631964 0.359307 -0.672830 0.543814 0.539527 0.541886 -0.627742 0.347993 -0.629806 0.342757 -0.606009 0.336917 0.326574 1.00000 -24.66232 -24.65622 -24.65590 -19.19685 -19.19521 -19.15429 -19.15306 -19.15298 -19.14024 -6.87097 -1.21253 -1.16963 -1.16864 -1.09963 -1.09819 -1.04189 -1.04116 -1.03696 -1.02610 -0.59772 -0.59672 -0.58629 -0.58323 -0.58114 -0.55971 -0.55739 -0.55494 -0.53915 -0.51636 -0.50819 -0.45988 -0.45137 -0.43562 -0.43398 -0.42711 -0.41772 -0.41464 -0.41047 -0.40187 -0.39851 -0.38530 -0.37730 -0.35340 -0.35212 -0.34881 -0.34233 -0.01061 0.01333 0.01883 0.02972 0.05631 0.06835 0.08867 0.09317 0.10080 0.11290 0.12203 0.12851 0.13833 0.14273 0.14815 0.15046 0.15580 0.16638 0.16873 0.17533 0.17985 0.18367 0.18615 0.20068 0.20375 0.21478 0.22393 0.22767 0.23415 0.24225 0.24303 0.25178 0.25898 0.26242 0.26930 0.27461 0.27992 0.28341 0.28734 0.30228 0.31475 0.32950 0.33189 0.33359 0.35039 0.35436 0.36442 0.37539 0.38959 0.40117 0.41836 0.44952 0.46820 0.47698 0.48122 0.49161 0.49441 0.50062 0.50268 0.51314 0.51899 0.52970 0.54133 0.55006 0.55491 0.57487 0.58263 0.58857 0.61496 0.63446 0.66330 0.66581 0.68633 0.76266 0.89027 0.90207 0.93453 0.93586 0.94647 0.95915 0.97453 0.97733 0.99402 1.00728 1.01139 1.02225 1.03065 1.04077 1.06510 1.07672 1.08868 1.09183 1.09911 1.17312 1.17800 1.19950 1.20750 1.22916 1.23916 1.26454 1.27710 1.29937 1.30463 1.32991 1.33553 1.35045 1.36953 1.37096 1.39244 1.40288 1.41474 1.42813 1.43043 1.43565 1.45540 1.46897 1.47768 1.48963 1.51354 1.55367 1.56977 1.58043 1.59087 1.60627 1.61164 1.63262 1.64793 1.65871 1.70228 1.72722 1.73955 1.75361 1.79113 1.81495 1.83232 1.85356 1.91658 1.94388 1.97839 1.99586 1.99834 2.00104 2.01618 2.05444 2.09259 2.14583 2.15674 2.19371 2.20425 2.22649 2.27197 2.29404 2.33579 2.35877 2.37943 2.40647 2.44120 2.55942 2.57939 2.60175 2.62813 2.66917 2.67838 2.69566 2.71575 2.74745 2.76813 2.77986 2.79991 2.87331 3.10650 3.11031 3.11548 3.11944 3.13093 3.14143 3.16599 3.19283 3.21104 3.25236 3.26024 3.28019 3.28382 3.29148 3.31953 3.32698 3.45268 3.46902 3.51311 3.64658 3.67901 3.69110 3.76541 3.78573 3.79887 3.81320 3.81618 3.82427 3.83555 3.83866 3.85062 3.85200 3.86663 3.88326 3.89961 3.90761 3.92530 3.93876 3.95662 4.07970 4.20615 4.22246 4.35799 4.64105 4.65974 4.95250 4.95499 4.96742 5.01684 5.10059 5.16216 5.25489 5.33387 5.36015 5.38417 5.51751 5.59805 5.60338 5.60858 5.63912 5.66011 5.71783 5.76641 6.29248 6.35972 6.39277 6.43239 6.47439 6.50825 6.57424 6.61266 6.63296 14.53487 49.83365 49.84208 49.87426 49.88356 49.89514 49.94148 66.82035 66.82981 66.84652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063863 -0.479422 -0.480815 -0.477541 -0.763403 0.367675 0.545620 0.347478 0.345666 0.340504 -0.576669 0.367800 -0.563790 0.510994 0.527276 0.509634 -0.662455 0.356998 -0.657291 0.348720 -0.642095 0.342114 0.329141 1.00000 -8.95818955e-01 8.68708141e-01 -1.03679291e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2769 2.2080 -2.6353 4.1237 -13.6372 -53.0380 -48.7537 -1.7504 -2.2440 5.2393 24.8391 -14.5617 -10.2774 -1.7504 -2.2440 5.2393 -26.6127 -11.5027 3.0095 -0.1245 1.4432 -6.3152 -5.0226 21.3574 -15.0276 29.6411 -1010.4822 -745.8011 -224.6253 -120.4017 -177.9725 12.1509 20.4516 27.9924 17.6126 -269.3776 -198.5485 -118.0979 41.2016 64.7003 -10.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0188102 7.88E-9 1.025E-5 12.499484,-11.737669,-0.7618149,-3.6229914,-10.71558,-1.6495292 C01 [X(B1F3H13O6)] 1.2872066 0.9021683 0.4015924 0.000009049 -0.000034956 -0.000017946 0.000002163 -0.000004090 -0.000004941 0.000012116 0.000028179 0.000016341 -0.000000491 -0.000003343 0.000002772 -0.000010625 0.000001314 0.000009075 -0.000004343 -0.000010851 0.000002491 0.000017988 0.000014226 -0.000001148 -0.000008408 0.000009148 0.000004315 -0.000002110 -0.000009508 -0.000001596 -0.000005046 -0.000006034 -0.000011567 -0.000001470 0.000004540 0.000015277 0.000004852 0.000007376 0.000002715 -0.000020398 -0.000000124 -0.000026936 0.000001232 -0.000015468 0.000003804 0.000005791 0.000017501 0.000000279 0.000005149 0.000006302 0.000009928 -0.000008278 -0.000003899 -0.000004142 0.000008097 -0.000005722 -0.000005917 -0.000000782 -0.000005079 0.000001767 -0.000004547 0.000012286 0.000004666 -0.000010040 -0.000005117 0.000002074 0.000001032 -0.000001673 -0.000006793 0.000009069 0.000004991 0.000005481 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF11 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; Optimization basicity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 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/basicity/water/CONF11/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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4109 1.4517 1.4137 1.4451 1.7777 1.4456 0.9661 0.9835 1.0534 0.9722 0.9669 0.967 0.9707 1.0354 1.0353 1.0355 1.5094 1.5065 1.5099 0.973 0.9669 0.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.797 110.0701 108.3515 107.3166 111.0446 112.1756 116.9908 113.4776 112.7913 110.6218 108.8587 105.3286 108.7717 104.3497 103.9654 107.2582 111.7686 105.7574 101.302 102.0634 105.6364 111.9094 111.786 105.7492 100.7228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 1 18 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.9753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.647 171.1479 171.1547 170.1908 199.7755 180.1736 180.2838 177.7887 183.2988 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 59.3703 -59.1593 177.9128 58.1004 -175.1005 -60.1071 66.692 179.812 -53.389 45.4618 -62.355 -97.5585 17.8442 135.9002 -108.6971 12.7453 123.9572 127.7743 -121.0138 90.2056 -20.8622 -162.0332 86.899 152.1569 41.1379 44.2162 -66.8028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00154 0.00228 0.00263 0.00317 0.00721 0.00749 0.00844 0.01084 0.01105 0.01533 0.01882 0.02085 0.02253 0.02369 0.02563 0.02640 0.02759 0.03128 0.03247 0.03333 0.03949 0.04076 0.04312 0.04476 0.04534 0.04607 0.04788 0.05229 0.05374 0.06747 0.06981 0.07708 0.07942 0.08229 0.08631 0.08715 0.09098 0.09163 0.10113 0.13208 0.16679 0.18313 0.23721 0.25521 0.27938 0.31123 0.33236 0.34440 0.35064 0.38646 0.42759 0.44114 0.49085 0.49412 0.49726 0.50896 0.52117 0.52136 0.52169 0.52265 0.61378 0.72618 Angle between quadratic step and forces= 72.84 degrees. 1 2 0.00063060 0.00000061 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66615 2.74336 2.67150 2.73086 3.35942 2.73186 1.82575 1.85856 1.99071 1.83716 1.82710 1.82737 1.83440 1.95665 1.95652 1.95674 2.85227 2.84691 2.85339 1.83874 1.82710 1.83846 1.88141 1.92109 1.89109 1.87303 1.93809 1.95783 2.04188 1.98056 1.96858 1.93071 1.89994 1.83833 1.89842 1.82125 1.81454 1.87201 1.95073 1.84581 1.76805 1.78134 1.84370 1.95319 1.95103 1.84567 1.75794 2.87936 3.03071 2.98709 2.98721 2.97039 3.48674 3.14462 3.14655 3.10300 3.19917 1.03621 -1.03252 3.10516 1.01404 -3.05608 -1.04907 1.16399 3.13831 -0.93181 0.79346 -1.08830 -1.70272 0.31144 2.37191 -1.89712 0.22245 2.16346 2.23008 -2.11209 1.57439 -0.36411 -2.82801 1.51667 2.65564 0.71799 0.77172 -1.16593 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00033 0.00001 -0.00016 -0.00116 0.00104 -0.00000 0.00007 -0.00035 0.00002 0.00001 -0.00000 0.00001 0.00018 0.00001 -0.00016 -0.00007 -0.00068 0.00046 0.00001 0.00001 -0.00002 -0.00010 0.00001 0.00011 -0.00010 -0.00005 0.00012 -0.00030 -0.00022 -0.00003 -0.00011 -0.00007 0.00011 0.00003 -0.00003 0.00002 0.00028 -0.00011 -0.00002 -0.00033 0.00022 0.00005 0.00021 0.00037 -0.00000 0.00021 0.00115 -0.00001 0.00002 0.00001 -0.00013 0.00027 0.00002 -0.00020 0.00006 -0.00001 0.00111 0.00121 0.00116 0.00028 -0.00008 0.00036 0.00000 0.00044 0.00008 -0.00091 -0.00123 0.00002 0.00007 0.00031 0.00036 -0.00021 0.00004 -0.00023 0.00001 -0.00007 0.00019 0.00003 0.00029 0.00004 -0.00018 0.00002 -0.00020 -0.00002 0.00033 0.00001 -0.00016 -0.00116 0.00104 -0.00000 0.00007 -0.00035 0.00002 0.00001 -0.00000 0.00001 0.00018 0.00001 -0.00016 -0.00007 -0.00068 0.00046 0.00001 0.00001 -0.00002 -0.00010 0.00001 0.00011 -0.00010 -0.00005 0.00012 -0.00030 -0.00022 -0.00003 -0.00011 -0.00007 0.00011 0.00003 -0.00003 0.00002 0.00028 -0.00011 -0.00002 -0.00033 0.00022 0.00005 0.00021 0.00037 -0.00000 0.00021 0.00115 -0.00001 0.00002 0.00001 -0.00013 0.00027 0.00002 -0.00020 0.00006 -0.00001 0.00111 0.00121 0.00116 0.00028 -0.00008 0.00036 0.00000 0.00044 0.00008 -0.00091 -0.00123 0.00002 0.00007 0.00031 0.00036 -0.00021 0.00004 -0.00023 0.00001 -0.00007 0.00019 0.00003 0.00029 0.00004 -0.00018 0.00002 -0.00020 2.66613 2.74370 2.67150 2.73070 3.35826 2.73291 1.82575 1.85863 1.99036 1.83718 1.82711 1.82737 1.83441 1.95683 1.95653 1.95658 2.85220 2.84623 2.85384 1.83874 1.82710 1.83845 1.88131 1.92110 1.89120 1.87293 1.93805 1.95795 2.04158 1.98034 1.96855 1.93060 1.89987 1.83844 1.89845 1.82122 1.81456 1.87228 1.95063 1.84579 1.76773 1.78156 1.84375 1.95340 1.95140 1.84567 1.75815 2.88051 3.03070 2.98711 2.98722 2.97026 3.48701 3.14464 3.14635 3.10306 3.19916 1.03732 -1.03132 3.10632 1.01432 -3.05616 -1.04871 1.16400 3.13875 -0.93173 0.79255 -1.08953 -1.70269 0.31151 2.37222 -1.89676 0.22224 2.16350 2.22985 -2.11207 1.57431 -0.36392 -2.82798 1.51697 2.65567 0.71781 0.77173 -1.16613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001983 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.213029e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9484242475 23 23 23 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) -0.0230647155 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410868 0.000000 1.451725 2.313027 0.000000 1.413695 2.314738 2.308198 0.000000 1.445111 2.315761 2.388000 2.372570 0.000000 2.758694 3.062750 1.777730 3.052479 4.038933 0.000000 2.417183 2.784287 2.875190 3.670127 1.445639 4.531682 0.000000 2.869661 2.969386 1.967477 4.102051 3.334273 2.713336 2.867560 0.000000 4.367308 4.787021 4.282759 3.369891 5.633789 3.363691 6.752916 5.918986 0.000000 4.412266 3.368430 4.423125 4.797357 5.619965 3.565976 5.831004 4.400231 5.025294 0.000000 3.301171 3.430307 3.492376 4.635894 2.495328 5.029181 1.053438 2.843334 7.574117 6.114021 0.000000 3.771792 3.585103 4.180426 5.082437 2.979668 5.617055 1.647153 3.465521 8.078187 6.153075 0.970723 0.000000 3.450871 3.481239 2.702415 3.547293 4.825295 0.983507 5.349305 3.462664 3.057548 3.071200 5.832723 6.334246 0.000000 3.432376 3.545577 3.007558 3.119047 4.856260 1.594979 5.628976 4.195355 2.072534 3.335938 6.259260 6.737378 1.035344 0.000000 3.259717 3.276061 3.096295 4.662804 2.888417 4.418860 1.660874 1.956254 7.271357 5.513829 1.035415 1.631339 5.192155 5.754343 0.000000 3.467396 3.081263 2.946995 3.774168 4.826842 1.590917 5.201293 3.317267 3.710406 2.073370 5.598909 5.963089 1.035463 1.667404 4.926657 0.000000 3.720184 3.942494 3.767705 2.838511 5.060738 2.875049 6.122582 5.316507 0.966860 4.146913 6.919462 7.351693 2.537369 1.509358 6.608571 2.993099 0.000000 2.980249 3.385684 3.265614 1.920569 4.230027 2.860013 5.394687 4.989311 1.546784 4.381372 6.263017 6.699478 2.837760 1.949505 6.068811 3.247241 0.973017 0.000000 3.542041 3.439117 2.865970 4.873626 3.746251 3.640097 2.907831 0.972185 6.847835 4.778146 2.534170 3.030329 4.315286 5.078789 1.506518 4.028010 6.203509 5.865730 0.000000 4.293356 4.352223 3.408961 5.577273 4.425965 4.087204 3.538844 1.544882 7.381734 5.518254 3.053195 3.631028 4.780178 5.616240 2.071578 4.609471 6.817991 6.519296 0.966858 0.000000 3.774686 2.837943 3.608716 4.352482 4.959689 2.844362 5.080748 3.444232 4.908019 0.967005 5.326129 5.454327 2.535407 3.017464 4.661770 1.509947 4.050716 4.175165 3.849623 4.574733 0.000000 3.031599 1.926247 3.162136 3.709969 4.133121 2.872822 4.284824 3.150337 4.895329 1.546701 4.602557 4.682689 2.824026 3.158631 4.067218 1.942436 3.985414 3.886809 3.543210 4.392661 0.972874 0.000000 2.025704 3.176033 2.674485 2.579304 0.966144 4.364675 2.001782 3.813032 5.735376 6.400539 2.985901 3.603082 5.212782 5.192487 3.429885 5.385513 5.306484 4.436036 4.280651 4.814380 5.717434 4.948964 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2686,-1.0432,.1318;-.2085,-.1953,1.2578;-.1606,-.2136,-1.0547;.8355,-1.9261,.1298;-1.5302,-1.7475,.1594;1.311,.77,-1.2201;-2.6794,-.8704,.1664;-1.3263,1.3706,-1.0041;3.9965,-1.2098,-.7927;1.8077,2.4259,1.8988;-3.4465,-.1496,.1264;-3.7805,.0033,1.025;2.1312,1.2104,-.903;2.7428,.4298,-.6052;-2.9909,.7166,-.2116;1.8317,1.7099,-.0469;3.4367,-.8157,-.1099;2.6843,-1.4231,-.002;-2.1347,1.8395,-.7364;-2.4964,2.2197,-1.5485;1.1719,2.2833,1.1843;.6248,1.5291,1.4643;-1.6077,-2.4043,-.5449; 1.1388287 0.6396356 0.4982745 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= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018810234604 -784.018810235 1 7.814169270345e+02 -3.250356773342e+03 9.819850906714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.89D+01 9.35D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D+00 1.30D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.58D-02 1.42D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.27D-05 8.59D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.10D-08 2.62D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-10 8.28D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.42D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 6.65D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.139 -2.186 81.430 -2.142 0.283 74.254 76.780 -1.853 76.925 -1.911 0.684 72.299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3645.100S Wed Jun 28 12:49:50 2023 -24.66232 -24.65622 -24.65590 -19.19685 -19.19521 -19.15429 -19.15307 -19.15298 -19.14024 -6.87097 -1.21253 -1.16963 -1.16864 -1.09963 -1.09819 -1.04189 -1.04116 -1.03696 -1.02610 -0.59772 -0.59672 -0.58629 -0.58323 -0.58114 -0.55971 -0.55739 -0.55494 -0.53915 -0.51636 -0.50819 -0.45988 -0.45137 -0.43562 -0.43398 -0.42711 -0.41772 -0.41464 -0.41047 -0.40187 -0.39850 -0.38530 -0.37730 -0.35340 -0.35212 -0.34881 -0.34233 -0.01061 0.01333 0.01883 0.02972 0.05631 0.06835 0.08867 0.09317 0.10080 0.11290 0.12203 0.12851 0.13833 0.14273 0.14815 0.15046 0.15580 0.16638 0.16873 0.17533 0.17985 0.18367 0.18615 0.20068 0.20375 0.21478 0.22393 0.22768 0.23415 0.24225 0.24303 0.25179 0.25898 0.26242 0.26930 0.27461 0.27992 0.28341 0.28734 0.30228 0.31475 0.32950 0.33189 0.33359 0.35039 0.35436 0.36442 0.37539 0.38959 0.40117 0.41836 0.44952 0.46820 0.47698 0.48122 0.49161 0.49441 0.50062 0.50268 0.51314 0.51899 0.52970 0.54133 0.55006 0.55491 0.57487 0.58263 0.58857 0.61496 0.63446 0.66330 0.66581 0.68633 0.76266 0.89027 0.90207 0.93453 0.93586 0.94647 0.95915 0.97453 0.97733 0.99402 1.00728 1.01139 1.02225 1.03065 1.04077 1.06510 1.07672 1.08868 1.09182 1.09911 1.17312 1.17800 1.19950 1.20750 1.22916 1.23916 1.26454 1.27710 1.29937 1.30463 1.32991 1.33553 1.35045 1.36953 1.37096 1.39244 1.40288 1.41474 1.42813 1.43043 1.43565 1.45540 1.46897 1.47768 1.48963 1.51354 1.55367 1.56977 1.58043 1.59087 1.60627 1.61164 1.63262 1.64793 1.65871 1.70228 1.72722 1.73955 1.75361 1.79113 1.81495 1.83232 1.85356 1.91658 1.94388 1.97839 1.99586 1.99834 2.00104 2.01619 2.05444 2.09259 2.14583 2.15674 2.19371 2.20425 2.22649 2.27197 2.29404 2.33579 2.35877 2.37943 2.40647 2.44120 2.55942 2.57939 2.60175 2.62813 2.66917 2.67838 2.69566 2.71575 2.74745 2.76813 2.77986 2.79991 2.87331 3.10650 3.11031 3.11548 3.11944 3.13093 3.14143 3.16599 3.19283 3.21104 3.25236 3.26024 3.28019 3.28382 3.29148 3.31953 3.32698 3.45268 3.46902 3.51311 3.64658 3.67901 3.69110 3.76541 3.78573 3.79887 3.81320 3.81619 3.82427 3.83555 3.83866 3.85062 3.85200 3.86663 3.88326 3.89961 3.90761 3.92530 3.93876 3.95662 4.07970 4.20615 4.22246 4.35799 4.64105 4.65974 4.95250 4.95499 4.96742 5.01684 5.10059 5.16216 5.25489 5.33387 5.36015 5.38417 5.51751 5.59805 5.60338 5.60858 5.63912 5.66011 5.71783 5.76641 6.29248 6.35972 6.39277 6.43239 6.47439 6.50825 6.57424 6.61266 6.63297 14.53487 49.83365 49.84208 49.87426 49.88356 49.89514 49.94148 66.82035 66.82981 66.84652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063862 -0.479422 -0.480815 -0.477540 -0.763403 0.367674 0.545620 0.347478 0.345666 0.340504 -0.576670 0.367800 -0.563788 0.510994 0.527276 0.509634 -0.662455 0.356998 -0.657292 0.348720 -0.642096 0.342114 0.329141 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.063862 -0.479422 -0.480815 -0.477540 -0.434263 0.864027 0.824514 0.040209 0.038907 0.040522 1.00000 -8.95816813e-01 8.68706378e-01 -1.03679297e+00 8.11389008e+01 -2.18599875e+00 8.14296364e+01 -2.14212023e+00 2.83289876e-01 7.42535860e+01 -19.8152 -0.0012 -0.0011 -0.0006 14.4111 25.5008 31.6461 45.3810 46.4934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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0.096622 28 0.109221e+01 0.038308 0.088207 29 0.108875e+01 0.036928 0.085030 30 0.108420e+01 0.035108 0.080840 31 0.108257e+01 0.034455 0.079336 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.144058e+07 6.158538 14.180558 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2769 2.2080 -2.6353 4.1236 -13.6372 -53.0380 -48.7537 -1.7504 -2.2440 5.2393 24.8391 -14.5617 -10.2774 -1.7504 -2.2440 5.2393 -26.6127 -11.5027 3.0096 -0.1245 1.4432 -6.3152 -5.0226 21.3575 -15.0276 29.6411 -1010.4823 -745.8010 -224.6252 -120.4016 -177.9724 12.1508 20.4516 27.9925 17.6127 -269.3776 -198.5485 -118.0979 41.2016 64.7003 -10.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0188102 7.103E-9 1.027E-5 0.1720394 0.190483 -783.8283272 -783.827383 -783.8935596 12.4994834,-11.7376689,-0.7618145,-3.622991,-10.7155787,-1.6495231 C01 [X(B1F3H13O6)] 1.2872046 0.9021668 0.4015937 2.430977 -0.0494978 -0.0972764 -0.1250648 2.3359315 0.0398406 -0.0888699 0.0612027 2.2344139 -0.7246148 0.1827721 -0.1999775 0.2117304 -0.8742704 0.2821326 -0.2125463 0.2814743 -1.0179359 -0.81487 -0.0700474 -0.0338486 -0.0517851 -1.1591133 -0.3497997 0.0015472 -0.3786619 -0.9186722 -1.1779352 -0.2271867 0.3293813 -0.2102657 -0.7851656 0.1355372 0.3340874 0.1309652 -0.7475374 -1.5147612 0.0735323 0.3323738 0.1004855 -1.2056552 0.006046 0.3410876 0.0020396 -0.8556574 0.7196211 -0.2467632 -0.0630893 -0.2058157 0.5736335 0.1017625 -0.0097094 0.0693165 0.437323 1.1355363 0.5399497 -0.4854475 0.5967569 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-0.000001440 0.000004584 0.000015341 0.000004853 0.000007372 0.000002647 -0.000020363 -0.000000396 -0.000027265 0.000001422 -0.000015228 0.000003785 0.000005792 0.000017480 0.000000277 0.000005159 0.000006196 0.000010353 -0.000008332 -0.000003939 -0.000004094 0.000008114 -0.000005735 -0.000005935 -0.000000840 -0.000005055 0.000001627 -0.000004433 0.000012326 0.000004732 -0.000009943 -0.000004907 0.000002057 0.000001108 -0.000001871 -0.000006827 0.000009038 0.000005028 0.000005436 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9484242475 23 23 23 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) -0.0230647155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410868 0.000000 1.451725 2.313027 0.000000 1.413695 2.314738 2.308198 0.000000 1.445111 2.315761 2.388000 2.372570 0.000000 2.758694 3.062750 1.777730 3.052479 4.038933 0.000000 2.417183 2.784287 2.875190 3.670127 1.445639 4.531682 0.000000 2.869661 2.969386 1.967477 4.102051 3.334273 2.713336 2.867560 0.000000 4.367308 4.787021 4.282759 3.369891 5.633789 3.363691 6.752916 5.918986 0.000000 4.412266 3.368430 4.423125 4.797357 5.619965 3.565976 5.831004 4.400231 5.025294 0.000000 3.301171 3.430307 3.492376 4.635894 2.495328 5.029181 1.053438 2.843334 7.574117 6.114021 0.000000 3.771792 3.585103 4.180426 5.082437 2.979668 5.617055 1.647153 3.465521 8.078187 6.153075 0.970723 0.000000 3.450871 3.481239 2.702415 3.547293 4.825295 0.983507 5.349305 3.462664 3.057548 3.071200 5.832723 6.334246 0.000000 3.432376 3.545577 3.007558 3.119047 4.856260 1.594979 5.628976 4.195355 2.072534 3.335938 6.259260 6.737378 1.035344 0.000000 3.259717 3.276061 3.096295 4.662804 2.888417 4.418860 1.660874 1.956254 7.271357 5.513829 1.035415 1.631339 5.192155 5.754343 0.000000 3.467396 3.081263 2.946995 3.774168 4.826842 1.590917 5.201293 3.317267 3.710406 2.073370 5.598909 5.963089 1.035463 1.667404 4.926657 0.000000 3.720184 3.942494 3.767705 2.838511 5.060738 2.875049 6.122582 5.316507 0.966860 4.146913 6.919462 7.351693 2.537369 1.509358 6.608571 2.993099 0.000000 2.980249 3.385684 3.265614 1.920569 4.230027 2.860013 5.394687 4.989311 1.546784 4.381372 6.263017 6.699478 2.837760 1.949505 6.068811 3.247241 0.973017 0.000000 3.542041 3.439117 2.865970 4.873626 3.746251 3.640097 2.907831 0.972185 6.847835 4.778146 2.534170 3.030329 4.315286 5.078789 1.506518 4.028010 6.203509 5.865730 0.000000 4.293356 4.352223 3.408961 5.577273 4.425965 4.087204 3.538844 1.544882 7.381734 5.518254 3.053195 3.631028 4.780178 5.616240 2.071578 4.609471 6.817991 6.519296 0.966858 0.000000 3.774686 2.837943 3.608716 4.352482 4.959689 2.844362 5.080748 3.444232 4.908019 0.967005 5.326129 5.454327 2.535407 3.017464 4.661770 1.509947 4.050716 4.175165 3.849623 4.574733 0.000000 3.031599 1.926247 3.162136 3.709969 4.133121 2.872822 4.284824 3.150337 4.895329 1.546701 4.602557 4.682689 2.824026 3.158631 4.067218 1.942436 3.985414 3.886809 3.543210 4.392661 0.972874 0.000000 2.025704 3.176033 2.674485 2.579304 0.966144 4.364675 2.001782 3.813032 5.735376 6.400539 2.985901 3.603082 5.212782 5.192487 3.429885 5.385513 5.306484 4.436036 4.280651 4.814380 5.717434 4.948964 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2686,-1.0432,.1318;-.2085,-.1953,1.2578;-.1606,-.2136,-1.0547;.8355,-1.9261,.1298;-1.5302,-1.7475,.1594;1.311,.77,-1.2201;-2.6794,-.8704,.1664;-1.3263,1.3706,-1.0041;3.9965,-1.2098,-.7927;1.8077,2.4259,1.8988;-3.4465,-.1496,.1264;-3.7805,.0033,1.025;2.1312,1.2104,-.903;2.7428,.4298,-.6052;-2.9909,.7166,-.2116;1.8317,1.7099,-.0469;3.4367,-.8157,-.1099;2.6843,-1.4231,-.002;-2.1347,1.8395,-.7364;-2.4964,2.2197,-1.5485;1.1719,2.2833,1.1843;.6248,1.5291,1.4643;-1.6077,-2.4043,-.5449; 1.1388287 0.6396356 0.4982745 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= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018810234597 -784.018810234605 -0.000000000008 -784.018810235 2 7.814169340548e+02 -3.250356780258e+03 9.819850905677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT92S Wed Jun 28 12:50:02 2023 -24.66232 -24.65622 -24.65590 -19.19685 -19.19521 -19.15429 -19.15306 -19.15298 -19.14024 -6.87097 -1.21253 -1.16963 -1.16864 -1.09963 -1.09819 -1.04189 -1.04116 -1.03696 -1.02610 -0.59772 -0.59672 -0.58629 -0.58323 -0.58114 -0.55971 -0.55739 -0.55494 -0.53915 -0.51636 -0.50819 -0.45988 -0.45137 -0.43562 -0.43398 -0.42711 -0.41772 -0.41464 -0.41047 -0.40187 -0.39850 -0.38530 -0.37730 -0.35340 -0.35212 -0.34881 -0.34233 -0.01061 0.01333 0.01883 0.02972 0.05631 0.06835 0.08867 0.09317 0.10080 0.11290 0.12203 0.12851 0.13833 0.14273 0.14815 0.15046 0.15580 0.16638 0.16873 0.17533 0.17985 0.18367 0.18615 0.20068 0.20375 0.21478 0.22393 0.22768 0.23415 0.24225 0.24303 0.25179 0.25898 0.26242 0.26930 0.27461 0.27992 0.28341 0.28734 0.30228 0.31475 0.32950 0.33189 0.33359 0.35039 0.35436 0.36442 0.37539 0.38959 0.40117 0.41836 0.44952 0.46820 0.47698 0.48122 0.49161 0.49441 0.50062 0.50268 0.51314 0.51899 0.52970 0.54133 0.55006 0.55491 0.57487 0.58263 0.58857 0.61496 0.63446 0.66330 0.66581 0.68633 0.76266 0.89027 0.90207 0.93453 0.93586 0.94647 0.95915 0.97453 0.97733 0.99402 1.00728 1.01139 1.02225 1.03065 1.04077 1.06510 1.07672 1.08868 1.09182 1.09911 1.17312 1.17800 1.19950 1.20750 1.22916 1.23916 1.26454 1.27710 1.29937 1.30463 1.32991 1.33553 1.35045 1.36953 1.37096 1.39244 1.40288 1.41474 1.42813 1.43043 1.43565 1.45540 1.46897 1.47768 1.48963 1.51354 1.55367 1.56977 1.58043 1.59087 1.60627 1.61164 1.63262 1.64793 1.65871 1.70228 1.72722 1.73955 1.75361 1.79113 1.81495 1.83232 1.85356 1.91658 1.94388 1.97839 1.99586 1.99834 2.00104 2.01618 2.05444 2.09259 2.14583 2.15674 2.19371 2.20425 2.22649 2.27197 2.29404 2.33579 2.35877 2.37943 2.40647 2.44120 2.55942 2.57939 2.60175 2.62813 2.66917 2.67838 2.69566 2.71575 2.74745 2.76813 2.77986 2.79991 2.87331 3.10650 3.11031 3.11548 3.11944 3.13093 3.14143 3.16599 3.19283 3.21104 3.25236 3.26024 3.28019 3.28382 3.29148 3.31953 3.32698 3.45268 3.46902 3.51311 3.64658 3.67901 3.69110 3.76541 3.78573 3.79887 3.81320 3.81618 3.82427 3.83555 3.83866 3.85062 3.85200 3.86663 3.88326 3.89961 3.90761 3.92530 3.93876 3.95662 4.07970 4.20615 4.22246 4.35799 4.64105 4.65974 4.95250 4.95499 4.96742 5.01684 5.10059 5.16216 5.25489 5.33387 5.36015 5.38417 5.51751 5.59805 5.60338 5.60858 5.63912 5.66011 5.71783 5.76641 6.29248 6.35972 6.39277 6.43239 6.47439 6.50825 6.57424 6.61266 6.63296 14.53487 49.83365 49.84208 49.87426 49.88356 49.89514 49.94148 66.82035 66.82981 66.84652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063863 -0.479422 -0.480815 -0.477540 -0.763403 0.367674 0.545620 0.347478 0.345666 0.340504 -0.576669 0.367800 -0.563789 0.510994 0.527276 0.509634 -0.662455 0.356998 -0.657291 0.348720 -0.642096 0.342114 0.329141 1.00000 -2.2769 2.2080 -2.6353 4.1237 -13.6372 -53.0380 -48.7537 -1.7504 -2.2440 5.2393 24.8391 -14.5617 -10.2774 -1.7504 -2.2440 5.2393 -26.6127 -11.5027 3.0096 -0.1245 1.4432 -6.3152 -5.0226 21.3574 -15.0276 29.6411 -1010.4822 -745.8010 -224.6253 -120.4017 -177.9724 12.1508 20.4516 27.9924 17.6126 -269.3776 -198.5485 -118.0979 41.2016 64.7003 -10.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF11 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0188102 RMSD=6.647e-09 Dipole=1.2872059,0.9021678,0.4015929 Quadrupole=12.4994841,-11.7376692,-0.7618149,-3.6229908,-10.7155796,-1.649527 PG=C01 [X(B1F3H13O6)] 0 0.073326716 -1.1254671852 -0.0534460225 0 -0.414348707 -0.4579845657 -1.1967695102 0 0.511414344 -0.1179105101 0.8954560732 0 -0.9676017392 -1.8582293789 0.5614217663 0 1.172908147 -1.9725666946 -0.4555505422 0 -0.7077887678 1.0495295353 1.4530857702 0 2.2523341724 -1.2517699037 -1.0920741989 0 1.6202050314 1.28790348 0.0798359238 0 -3.4132162695 -0.6340987649 2.5303405898 0 -2.3899141041 2.2585569772 -1.4494804385 0 2.9979111229 -0.631039524 -1.5026097672 0 2.9308213368 -0.6581797606 -2.4706309234 0 -1.5640957168 1.5320151937 1.4179980134 0 -2.2795238663 0.7946552 1.5460638295 0 2.7667118183 0.3250357492 -1.1792665531 0 -1.6286255545 1.8554995467 0.4364799937 0 -3.1739691419 -0.4189628108 1.6185863914 0 -2.5651749568 -1.121919759 1.332260045 0 2.2625292122 1.609726029 -0.5751401654 0 2.9486313848 2.0628491818 -0.0664574817 0 -1.5203734326 2.1508763227 -1.0403325453 0 -1.1767007511 1.302490399 -1.3698985725 0 1.5082536764 -2.5188713336 0.2673107268 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 702.9484242475 23 23 23 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) -0.0230647155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410868 0.000000 1.451725 2.313027 0.000000 1.413695 2.314738 2.308198 0.000000 1.445111 2.315761 2.388000 2.372570 0.000000 2.758694 3.062750 1.777730 3.052479 4.038933 0.000000 2.417183 2.784287 2.875190 3.670127 1.445639 4.531682 0.000000 2.869661 2.969386 1.967477 4.102051 3.334273 2.713336 2.867560 0.000000 4.367308 4.787021 4.282759 3.369891 5.633789 3.363691 6.752916 5.918986 0.000000 4.412266 3.368430 4.423125 4.797357 5.619965 3.565976 5.831004 4.400231 5.025294 0.000000 3.301171 3.430307 3.492376 4.635894 2.495328 5.029181 1.053438 2.843334 7.574117 6.114021 0.000000 3.771792 3.585103 4.180426 5.082437 2.979668 5.617055 1.647153 3.465521 8.078187 6.153075 0.970723 0.000000 3.450871 3.481239 2.702415 3.547293 4.825295 0.983507 5.349305 3.462664 3.057548 3.071200 5.832723 6.334246 0.000000 3.432376 3.545577 3.007558 3.119047 4.856260 1.594979 5.628976 4.195355 2.072534 3.335938 6.259260 6.737378 1.035344 0.000000 3.259717 3.276061 3.096295 4.662804 2.888417 4.418860 1.660874 1.956254 7.271357 5.513829 1.035415 1.631339 5.192155 5.754343 0.000000 3.467396 3.081263 2.946995 3.774168 4.826842 1.590917 5.201293 3.317267 3.710406 2.073370 5.598909 5.963089 1.035463 1.667404 4.926657 0.000000 3.720184 3.942494 3.767705 2.838511 5.060738 2.875049 6.122582 5.316507 0.966860 4.146913 6.919462 7.351693 2.537369 1.509358 6.608571 2.993099 0.000000 2.980249 3.385684 3.265614 1.920569 4.230027 2.860013 5.394687 4.989311 1.546784 4.381372 6.263017 6.699478 2.837760 1.949505 6.068811 3.247241 0.973017 0.000000 3.542041 3.439117 2.865970 4.873626 3.746251 3.640097 2.907831 0.972185 6.847835 4.778146 2.534170 3.030329 4.315286 5.078789 1.506518 4.028010 6.203509 5.865730 0.000000 4.293356 4.352223 3.408961 5.577273 4.425965 4.087204 3.538844 1.544882 7.381734 5.518254 3.053195 3.631028 4.780178 5.616240 2.071578 4.609471 6.817991 6.519296 0.966858 0.000000 3.774686 2.837943 3.608716 4.352482 4.959689 2.844362 5.080748 3.444232 4.908019 0.967005 5.326129 5.454327 2.535407 3.017464 4.661770 1.509947 4.050716 4.175165 3.849623 4.574733 0.000000 3.031599 1.926247 3.162136 3.709969 4.133121 2.872822 4.284824 3.150337 4.895329 1.546701 4.602557 4.682689 2.824026 3.158631 4.067218 1.942436 3.985414 3.886809 3.543210 4.392661 0.972874 0.000000 2.025704 3.176033 2.674485 2.579304 0.966144 4.364675 2.001782 3.813032 5.735376 6.400539 2.985901 3.603082 5.212782 5.192487 3.429885 5.385513 5.306484 4.436036 4.280651 4.814380 5.717434 4.948964 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2686,-1.0432,.1318;-.2085,-.1953,1.2578;-.1606,-.2136,-1.0547;.8355,-1.9261,.1298;-1.5302,-1.7475,.1594;1.311,.77,-1.2201;-2.6794,-.8704,.1664;-1.3263,1.3706,-1.0041;3.9965,-1.2098,-.7927;1.8077,2.4259,1.8988;-3.4465,-.1496,.1264;-3.7805,.0033,1.025;2.1312,1.2104,-.903;2.7428,.4298,-.6052;-2.9909,.7166,-.2116;1.8317,1.7099,-.0469;3.4367,-.8157,-.1099;2.6843,-1.4231,-.002;-2.1347,1.8395,-.7364;-2.4964,2.2197,-1.5485;1.1719,2.2833,1.1843;.6248,1.5291,1.4643;-1.6077,-2.4043,-.5449; 1.1388287 0.6396356 0.4982745 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= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018810234597 -784.018810234602 -0.000000000005 -784.018810235 2 7.814169340548e+02 -3.250356780258e+03 9.819850905677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1164.200S Wed Jun 28 12:52:47 2023 -24.66232 -24.65622 -24.65590 -19.19685 -19.19521 -19.15429 -19.15306 -19.15298 -19.14024 -6.87097 -1.21253 -1.16963 -1.16864 -1.09963 -1.09819 -1.04189 -1.04116 -1.03696 -1.02610 -0.59772 -0.59672 -0.58629 -0.58323 -0.58114 -0.55971 -0.55739 -0.55494 -0.53915 -0.51636 -0.50819 -0.45988 -0.45137 -0.43562 -0.43398 -0.42711 -0.41772 -0.41464 -0.41047 -0.40187 -0.39850 -0.38530 -0.37730 -0.35340 -0.35212 -0.34881 -0.34233 -0.01061 0.01333 0.01883 0.02972 0.05631 0.06835 0.08867 0.09317 0.10080 0.11290 0.12203 0.12851 0.13833 0.14273 0.14815 0.15046 0.15580 0.16638 0.16873 0.17533 0.17985 0.18367 0.18615 0.20068 0.20375 0.21478 0.22393 0.22768 0.23415 0.24225 0.24303 0.25179 0.25898 0.26242 0.26930 0.27461 0.27992 0.28341 0.28734 0.30228 0.31475 0.32950 0.33189 0.33359 0.35039 0.35436 0.36442 0.37539 0.38959 0.40117 0.41836 0.44952 0.46820 0.47698 0.48122 0.49161 0.49441 0.50062 0.50268 0.51314 0.51899 0.52970 0.54133 0.55006 0.55491 0.57487 0.58263 0.58857 0.61496 0.63446 0.66330 0.66581 0.68633 0.76266 0.89027 0.90207 0.93453 0.93586 0.94647 0.95915 0.97453 0.97733 0.99402 1.00728 1.01139 1.02225 1.03065 1.04077 1.06510 1.07672 1.08868 1.09182 1.09911 1.17312 1.17800 1.19950 1.20750 1.22916 1.23916 1.26454 1.27710 1.29937 1.30463 1.32991 1.33553 1.35045 1.36953 1.37096 1.39244 1.40288 1.41474 1.42813 1.43043 1.43565 1.45540 1.46897 1.47768 1.48963 1.51354 1.55367 1.56977 1.58043 1.59087 1.60627 1.61164 1.63262 1.64793 1.65871 1.70228 1.72722 1.73955 1.75361 1.79113 1.81495 1.83232 1.85356 1.91658 1.94388 1.97839 1.99586 1.99834 2.00104 2.01618 2.05444 2.09259 2.14583 2.15674 2.19371 2.20425 2.22649 2.27197 2.29404 2.33579 2.35877 2.37943 2.40647 2.44120 2.55942 2.57939 2.60175 2.62813 2.66917 2.67838 2.69566 2.71575 2.74745 2.76813 2.77986 2.79991 2.87331 3.10650 3.11031 3.11548 3.11944 3.13093 3.14143 3.16599 3.19283 3.21104 3.25236 3.26024 3.28019 3.28382 3.29148 3.31953 3.32698 3.45268 3.46902 3.51311 3.64658 3.67901 3.69110 3.76541 3.78573 3.79887 3.81320 3.81618 3.82427 3.83555 3.83866 3.85062 3.85200 3.86663 3.88326 3.89961 3.90761 3.92530 3.93876 3.95662 4.07970 4.20615 4.22246 4.35799 4.64105 4.65974 4.95250 4.95499 4.96742 5.01684 5.10059 5.16216 5.25489 5.33387 5.36015 5.38417 5.51751 5.59805 5.60338 5.60858 5.63912 5.66011 5.71783 5.76641 6.29248 6.35972 6.39277 6.43239 6.47439 6.50825 6.57424 6.61266 6.63296 14.53487 49.83365 49.84208 49.87426 49.88356 49.89514 49.94148 66.82035 66.82981 66.84652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063863 -0.479422 -0.480815 -0.477540 -0.763403 0.367674 0.545620 0.347478 0.345666 0.340504 -0.576669 0.367800 -0.563789 0.510994 0.527276 0.509634 -0.662455 0.356998 -0.657291 0.348720 -0.642096 0.342114 0.329141 1.00000 -2.2769 2.2080 -2.6353 4.1237 -13.6372 -53.0380 -48.7537 -1.7504 -2.2440 5.2393 24.8391 -14.5617 -10.2774 -1.7504 -2.2440 5.2393 -26.6127 -11.5027 3.0096 -0.1245 1.4432 -6.3152 -5.0226 21.3574 -15.0276 29.6411 -1010.4822 -745.8010 -224.6253 -120.4017 -177.9724 12.1508 20.4516 27.9924 17.6126 -269.3776 -198.5485 -118.0979 41.2016 64.7003 -10.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF11 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0188102 RMSD=6.647e-09 Dipole=1.2872059,0.9021678,0.4015929 Quadrupole=12.4994841,-11.7376692,-0.7618149,-3.6229908,-10.7155796,-1.649527 PG=C01 [X(B1F3H13O6)] 0 0.073326716 -1.1254671852 -0.0534460225 0 -0.414348707 -0.4579845657 -1.1967695102 0 0.511414344 -0.1179105101 0.8954560732 0 -0.9676017392 -1.8582293789 0.5614217663 0 1.172908147 -1.9725666946 -0.4555505422 0 -0.7077887678 1.0495295353 1.4530857702 0 2.2523341724 -1.2517699037 -1.0920741989 0 1.6202050314 1.28790348 0.0798359238 0 -3.4132162695 -0.6340987649 2.5303405898 0 -2.3899141041 2.2585569772 -1.4494804385 0 2.9979111229 -0.631039524 -1.5026097672 0 2.9308213368 -0.6581797606 -2.4706309234 0 -1.5640957168 1.5320151937 1.4179980134 0 -2.2795238663 0.7946552 1.5460638295 0 2.7667118183 0.3250357492 -1.1792665531 0 -1.6286255545 1.8554995467 0.4364799937 0 -3.1739691419 -0.4189628108 1.6185863914 0 -2.5651749568 -1.121919759 1.332260045 0 2.2625292122 1.609726029 -0.5751401654 0 2.9486313848 2.0628491818 -0.0664574817 0 -1.5203734326 2.1508763227 -1.0403325453 0 -1.1767007511 1.302490399 -1.3698985725 0 1.5082536764 -2.5188713336 0.2673107268 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0733,-1.1255,-.0534;-.4143,-.458,-1.1968;.5114,-.1179,.8955;-.9676,-1.8582,.5614;1.1729,-1.9726,-.4556;-.7078,1.0495,1.4531;2.2523,-1.2518,-1.0921;1.6202,1.2879,.0798;-3.4132,-.6341,2.5303;-2.3899,2.2586,-1.4495;2.9979,-.631,-1.5026;2.9308,-.6582,-2.4706;-1.5641,1.532,1.418;-2.2795,.7947,1.5461;2.7667,.325,-1.1793;-1.6286,1.8555,.4365;-3.174,-.419,1.6186;-2.5652,-1.1219,1.3323;2.2625,1.6097,-.5751;2.9486,2.0628,-.0665;-1.5204,2.1509,-1.0403;-1.1767,1.3025,-1.3699;1.5083,-2.5189,.2673; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 702.9484242475 23 23 23 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) -0.0230647155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410868 0.000000 1.451725 2.313027 0.000000 1.413695 2.314738 2.308198 0.000000 1.445111 2.315761 2.388000 2.372570 0.000000 2.758694 3.062750 1.777730 3.052479 4.038933 0.000000 2.417183 2.784287 2.875190 3.670127 1.445639 4.531682 0.000000 2.869661 2.969386 1.967477 4.102051 3.334273 2.713336 2.867560 0.000000 4.367308 4.787021 4.282759 3.369891 5.633789 3.363691 6.752916 5.918986 0.000000 4.412266 3.368430 4.423125 4.797357 5.619965 3.565976 5.831004 4.400231 5.025294 0.000000 3.301171 3.430307 3.492376 4.635894 2.495328 5.029181 1.053438 2.843334 7.574117 6.114021 0.000000 3.771792 3.585103 4.180426 5.082437 2.979668 5.617055 1.647153 3.465521 8.078187 6.153075 0.970723 0.000000 3.450871 3.481239 2.702415 3.547293 4.825295 0.983507 5.349305 3.462664 3.057548 3.071200 5.832723 6.334246 0.000000 3.432376 3.545577 3.007558 3.119047 4.856260 1.594979 5.628976 4.195355 2.072534 3.335938 6.259260 6.737378 1.035344 0.000000 3.259717 3.276061 3.096295 4.662804 2.888417 4.418860 1.660874 1.956254 7.271357 5.513829 1.035415 1.631339 5.192155 5.754343 0.000000 3.467396 3.081263 2.946995 3.774168 4.826842 1.590917 5.201293 3.317267 3.710406 2.073370 5.598909 5.963089 1.035463 1.667404 4.926657 0.000000 3.720184 3.942494 3.767705 2.838511 5.060738 2.875049 6.122582 5.316507 0.966860 4.146913 6.919462 7.351693 2.537369 1.509358 6.608571 2.993099 0.000000 2.980249 3.385684 3.265614 1.920569 4.230027 2.860013 5.394687 4.989311 1.546784 4.381372 6.263017 6.699478 2.837760 1.949505 6.068811 3.247241 0.973017 0.000000 3.542041 3.439117 2.865970 4.873626 3.746251 3.640097 2.907831 0.972185 6.847835 4.778146 2.534170 3.030329 4.315286 5.078789 1.506518 4.028010 6.203509 5.865730 0.000000 4.293356 4.352223 3.408961 5.577273 4.425965 4.087204 3.538844 1.544882 7.381734 5.518254 3.053195 3.631028 4.780178 5.616240 2.071578 4.609471 6.817991 6.519296 0.966858 0.000000 3.774686 2.837943 3.608716 4.352482 4.959689 2.844362 5.080748 3.444232 4.908019 0.967005 5.326129 5.454327 2.535407 3.017464 4.661770 1.509947 4.050716 4.175165 3.849623 4.574733 0.000000 3.031599 1.926247 3.162136 3.709969 4.133121 2.872822 4.284824 3.150337 4.895329 1.546701 4.602557 4.682689 2.824026 3.158631 4.067218 1.942436 3.985414 3.886809 3.543210 4.392661 0.972874 0.000000 2.025704 3.176033 2.674485 2.579304 0.966144 4.364675 2.001782 3.813032 5.735376 6.400539 2.985901 3.603082 5.212782 5.192487 3.429885 5.385513 5.306484 4.436036 4.280651 4.814380 5.717434 4.948964 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2686,-1.0432,.1318;-.2085,-.1953,1.2578;-.1606,-.2136,-1.0547;.8355,-1.9261,.1298;-1.5302,-1.7475,.1594;1.311,.77,-1.2201;-2.6794,-.8704,.1664;-1.3263,1.3706,-1.0041;3.9965,-1.2098,-.7927;1.8077,2.4259,1.8988;-3.4465,-.1496,.1264;-3.7805,.0033,1.025;2.1312,1.2104,-.903;2.7428,.4298,-.6052;-2.9909,.7166,-.2116;1.8317,1.7099,-.0469;3.4367,-.8157,-.1099;2.6843,-1.4231,-.002;-2.1347,1.8395,-.7364;-2.4964,2.2197,-1.5485;1.1719,2.2833,1.1843;.6248,1.5291,1.4643;-1.6077,-2.4043,-.5449; 1.1388287 0.6396356 0.4982745 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= 507 RedAO= T EigKep= 5.11D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023712328944 -784.057157396025 -0.033445067081 -784.057304851418 -0.000147455393 -784.057452984860 -0.000148133442 -784.057460396331 -0.000007411471 -784.057461178540 -0.000000782209 -784.057461197780 -0.000000019241 -784.057461205210 -0.000000007429 -784.057461205267 -0.000000000057 -784.057461205 9 7.813030017893e+02 -3.250579140292e+03 9.822827318956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1158.200S Wed Jun 28 12:55:13 2023 -24.66036 -24.65424 -24.65406 -19.19626 -19.19459 -19.15405 -19.15277 -19.15269 -19.13847 -6.86086 -1.20878 -1.16676 -1.16559 -1.09840 -1.09703 -1.04071 -1.03998 -1.03573 -1.02352 -0.59548 -0.59470 -0.58509 -0.58199 -0.57932 -0.55816 -0.55606 -0.55350 -0.53630 -0.51345 -0.50523 -0.45900 -0.45081 -0.43470 -0.43348 -0.42577 -0.41745 -0.41433 -0.41041 -0.40132 -0.39769 -0.38450 -0.37625 -0.35359 -0.35233 -0.34895 -0.34173 -0.01141 0.01295 0.01798 0.02876 0.05418 0.06641 0.08618 0.09095 0.09860 0.11018 0.12053 0.12531 0.13625 0.14020 0.14516 0.14735 0.15443 0.16150 0.16489 0.17084 0.17521 0.17951 0.18232 0.19499 0.19756 0.21177 0.21652 0.22080 0.22720 0.23369 0.23619 0.24332 0.25319 0.25406 0.25979 0.27009 0.27089 0.27533 0.28382 0.29208 0.30602 0.31365 0.32061 0.32335 0.33891 0.34384 0.34724 0.35523 0.37668 0.38129 0.39414 0.41346 0.42476 0.42798 0.44549 0.46669 0.47363 0.47652 0.47965 0.49090 0.49501 0.50380 0.50995 0.51157 0.52350 0.52502 0.53943 0.54591 0.54874 0.56138 0.56813 0.58675 0.59776 0.61096 0.63861 0.64082 0.64764 0.65270 0.65456 0.67220 0.68247 0.69463 0.70986 0.72606 0.74354 0.74681 0.77952 0.78282 0.78947 0.80091 0.81286 0.82143 0.83101 0.83421 0.84100 0.86235 0.87576 0.88792 0.89822 0.90695 0.91924 0.92851 0.93315 0.94341 0.95817 0.96995 0.98004 0.98809 0.99780 1.01558 1.03365 1.03721 1.04094 1.04613 1.06198 1.07102 1.08277 1.08311 1.08973 1.11290 1.12019 1.13302 1.14196 1.14930 1.15391 1.15755 1.17281 1.17364 1.18568 1.19688 1.20581 1.21950 1.22284 1.24349 1.24857 1.25745 1.27054 1.28396 1.29234 1.29418 1.31616 1.32384 1.33726 1.34465 1.35659 1.36919 1.37765 1.38621 1.40115 1.40302 1.42148 1.43081 1.43158 1.45445 1.46868 1.47886 1.48757 1.50398 1.50890 1.51812 1.53247 1.54210 1.55679 1.56034 1.57236 1.58694 1.60086 1.61395 1.61987 1.63683 1.64637 1.65355 1.67198 1.69111 1.70111 1.71051 1.73498 1.74695 1.75451 1.76018 1.76807 1.81730 1.82200 1.85977 1.86861 1.90412 1.91917 1.95040 1.96898 1.98910 2.01545 2.04190 2.05506 2.12327 2.14712 2.21395 2.24447 2.24871 2.26549 2.27536 2.27729 2.31343 2.35180 2.37492 2.49509 2.56139 2.57140 2.64922 2.70819 2.72845 2.72951 2.74915 2.75625 2.76738 2.77092 2.80022 2.81314 2.81964 2.85806 2.90749 2.92509 2.94557 2.98353 3.02040 3.04849 3.12433 3.13822 3.15009 3.16170 3.20227 3.20617 3.22369 3.27609 3.28091 3.30255 3.32804 3.33859 3.34613 3.35511 3.37412 3.38753 3.39862 3.41105 3.42960 3.44628 3.44982 3.46592 3.47562 3.48444 3.50081 3.51806 3.53164 3.54241 3.56027 3.62821 3.70677 3.71555 3.74467 3.75989 3.77250 3.85181 3.86399 3.88978 3.99472 4.01233 4.02154 4.04142 4.07999 4.09624 4.09822 4.11443 4.13118 4.13731 4.16073 4.17652 4.21409 4.27323 4.29444 4.30130 4.31185 4.32671 4.33349 4.36315 4.53518 4.57679 4.58947 4.60182 4.63705 4.65175 4.65739 4.68516 4.70939 4.72796 4.73487 4.75664 4.76557 4.78867 4.79692 4.82881 4.83648 4.84906 4.87643 4.89369 4.90166 4.91808 4.94324 4.96399 4.98059 4.98842 5.02261 5.03982 5.04648 5.06137 5.07961 5.08621 5.09119 5.10704 5.12132 5.13567 5.15874 5.16583 5.17961 5.19912 5.21528 5.22475 5.24984 5.26006 5.28554 5.29001 5.29357 5.29888 5.31685 5.35621 5.37515 5.39459 5.40123 5.41183 5.42170 5.43240 5.44110 5.47991 5.49983 5.52635 5.56392 5.57449 5.58281 5.60041 5.60785 5.61547 5.62912 5.64483 5.69030 5.71843 5.73449 5.73979 5.74152 5.76970 5.83639 5.85968 5.90538 5.93089 5.94468 6.15400 6.40254 6.47859 6.49657 6.53359 6.56484 6.60020 6.63953 6.64332 6.64840 6.66139 6.67144 6.69335 6.70193 6.71197 6.71834 6.73664 6.77856 6.79623 6.81699 6.85563 6.86551 6.92406 6.94616 6.97833 6.98284 6.99414 7.02434 7.02934 7.04902 7.07862 7.08697 7.10922 7.11706 7.16148 7.21516 7.31951 7.35396 7.37638 7.44825 7.46401 7.67254 8.03926 8.06393 14.35374 14.36442 14.36740 14.38577 14.38675 14.38798 14.39755 14.39798 14.40231 14.40845 14.41975 14.43316 14.44558 14.45103 14.45988 14.46661 14.48180 14.53600 14.65807 14.66237 14.66573 14.67379 14.81430 14.82663 14.90674 14.94502 14.96276 15.04493 15.04791 15.05224 16.02606 19.33844 19.34576 19.35814 19.38501 19.38967 19.39640 19.42589 19.44144 19.49540 19.51169 19.55430 19.57096 19.59817 19.61861 19.63391 49.95325 49.95658 50.00245 50.02909 50.04159 50.16222 66.98223 67.05092 67.07048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.337476 -0.509934 -0.467427 -0.471778 -1.071211 0.348428 0.708463 0.387459 0.307950 0.299274 -0.698676 0.312502 -0.646604 0.616809 0.651884 0.614527 -0.732161 0.412931 -0.709893 0.308226 -0.709487 0.403592 0.307649 1.00000 -2.2872 2.3795 -2.5957 4.1989 -12.8513 -52.2584 -48.6228 -1.5299 -2.2418 5.1015 25.0595 -14.3476 -10.7119 -1.5299 -2.2418 5.1015 -26.2903 -9.2877 2.6803 -0.2864 2.3273 -6.1633 -4.8519 20.9122 -14.6614 28.8110 -991.0814 -737.6353 -225.0011 -117.0748 -173.8984 13.0490 20.8553 27.0585 16.7199 -268.5530 -197.6795 -118.2759 39.9521 63.6089 -9.3477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF11 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0574612 RMSD=7.501e-09 Dipole=1.2874543,0.9654738,0.3732824 Quadrupole=12.5691662,-11.5202965,-1.0488697,-3.7561861,-10.870064,-1.5670137 PG=C01 [X(B1F3H13O6)] 0 0.073326716 -1.1254671852 -0.0534460225 0 -0.414348707 -0.4579845657 -1.1967695102 0 0.511414344 -0.1179105101 0.8954560732 0 -0.9676017392 -1.8582293789 0.5614217663 0 1.172908147 -1.9725666946 -0.4555505422 0 -0.7077887678 1.0495295353 1.4530857702 0 2.2523341724 -1.2517699037 -1.0920741989 0 1.6202050314 1.28790348 0.0798359238 0 -3.4132162695 -0.6340987649 2.5303405898 0 -2.3899141041 2.2585569772 -1.4494804385 0 2.9979111229 -0.631039524 -1.5026097672 0 2.9308213368 -0.6581797606 -2.4706309234 0 -1.5640957168 1.5320151937 1.4179980134 0 -2.2795238663 0.7946552 1.5460638295 0 2.7667118183 0.3250357492 -1.1792665531 0 -1.6286255545 1.8554995467 0.4364799937 0 -3.1739691419 -0.4189628108 1.6185863914 0 -2.5651749568 -1.121919759 1.332260045 0 2.2625292122 1.609726029 -0.5751401654 0 2.9486313848 2.0628491818 -0.0664574817 0 -1.5203734326 2.1508763227 -1.0403325453 0 -1.1767007511 1.302490399 -1.3698985725 0 1.5082536764 -2.5188713336 0.2673107268