Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF100 gas 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 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:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.0869;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.6381;2.1092,3.8389,1.5925;3.6719,-.1618,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141264/Gau-36972.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141264/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF100 gas 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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4173 1.3868 1.3651 1.5102 1.5598 1.1303 0.9642 1.2645 0.9983 0.9621 0.9613 0.9601 1.0184 1.0372 1.5137 0.9982 0.9635 1.605 1.4655 0.961 0.9661 0.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.705 110.7844 107.1791 112.654 109.5697 107.7977 117.1699 118.3905 115.1145 112.8604 110.8731 108.4497 112.0778 116.4102 111.1241 107.8658 119.8913 107.4658 122.542 117.6204 107.0211 108.401 123.4615 106.8645 119.926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 4 20 4 9 1 4 20 4 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.5132 181.0157 181.4849 174.7128 180.1837 181.969 182.2475 183.2658 181.3904 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -52.6857 71.6094 -171.0332 -131.919 90.2596 110.2964 -27.525 -12.6221 -150.4435 -93.319 27.2293 114.042 -9.737 -107.4064 128.8146 -125.3844 93.0671 112.562 -28.9865 115.3804 -5.5946 -123.6302 115.3949 -13.717 128.7704 112.1024 -105.4102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 643.5071718017 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= 2.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00058 0.00177 0.00206 0.00219 0.00236 0.00260 0.00474 0.00940 0.00997 0.01275 0.01569 0.01900 0.02015 0.02077 0.02242 0.02593 0.02987 0.03563 0.03954 0.04039 0.04672 0.04909 0.05492 0.06543 0.09100 0.09499 0.10764 0.11293 0.11553 0.11945 0.12411 0.13497 0.13973 0.14735 0.15133 0.15450 0.15944 0.16001 0.16124 0.16284 0.16867 0.18289 0.20966 0.24722 0.28103 0.29637 0.40328 0.41565 0.43893 0.46238 0.47780 0.48025 0.51570 0.54567 0.54766 0.55019 0.55140 0.55232 0.55327 0.55422 0.58163 1.22564 -2.67020086e-09 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 2.68156 2.65286 2.59109 2.86852 3.06788 2.05995 1.82416 2.53608 1.87548 1.82090 1.82132 1.81984 1.91047 1.96562 2.93587 1.86915 1.82239 3.16172 2.77114 1.82079 1.83813 1.82053 1.89982 1.94039 1.88340 1.97698 1.88388 1.87623 2.14386 2.00738 1.99961 1.96691 1.94890 1.87514 1.97045 2.10956 1.97503 1.90159 2.17878 1.88325 2.22076 2.16601 1.89699 1.91544 2.24680 1.86827 2.16808 3.09048 2.86255 3.18598 3.19333 2.97367 3.16782 3.15143 3.15316 3.12598 3.15623 -0.87107 1.31845 -2.91130 -2.24046 1.72213 1.99218 -0.32841 -0.14611 -2.46670 -1.65539 0.44456 2.35214 0.05269 -1.61292 2.37082 -2.00477 1.17650 2.14331 -0.95860 2.30111 0.03823 -1.87352 2.14678 -0.96981 2.17151 1.39178 -1.75008 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00009 0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00008 0.00002 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00005 0.00002 -0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00008 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00039 0.00030 0.00040 0.00031 0.00039 0.00029 0.00003 -0.00001 -0.00036 -0.00047 -0.00026 -0.00037 -0.00023 -0.00030 -0.00020 -0.00027 -0.00014 0.00001 -0.00016 -0.00001 -0.00057 -0.00017 -0.00043 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00003 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00010 -0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00000 -0.00006 0.00002 -0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00000 0.00002 0.00003 0.00003 0.00008 0.00011 0.00009 0.00012 0.00009 0.00012 -0.00011 -0.00006 -0.00011 -0.00021 -0.00014 -0.00024 0.00060 0.00013 0.00054 0.00007 -0.00005 0.00008 0.00001 0.00014 0.00014 -0.00008 0.00027 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00005 -0.00000 -0.00013 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00007 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00015 0.00001 0.00000 -0.00002 0.00003 -0.00011 0.00000 -0.00014 0.00001 -0.00002 0.00001 0.00008 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00005 0.00048 0.00041 0.00050 0.00043 0.00048 0.00041 -0.00008 -0.00007 -0.00047 -0.00068 -0.00040 -0.00061 0.00037 -0.00017 0.00034 -0.00021 -0.00019 0.00009 -0.00014 0.00014 -0.00042 -0.00025 -0.00016 0.00001 2.68158 2.65287 2.59108 2.86852 3.06779 2.06000 1.82416 2.53594 1.87549 1.82090 1.82132 1.81985 1.91046 1.96561 2.93590 1.86915 1.82239 3.16166 2.77121 1.82079 1.83814 1.82053 1.89981 1.94037 1.88341 1.97700 1.88386 1.87625 2.14382 2.00746 1.99961 1.96690 1.94893 1.87516 1.97043 2.10956 1.97518 1.90160 2.17878 1.88323 2.22080 2.16590 1.89699 1.91530 2.24682 1.86825 2.16809 3.09056 2.86257 3.18602 3.19335 2.97370 3.16784 3.15140 3.15312 3.12597 3.15624 -0.87105 1.31848 -2.91125 -2.23998 1.72255 1.99268 -0.32798 -0.14563 -2.46629 -1.65547 0.44449 2.35167 0.05201 -1.61332 2.37021 -2.00440 1.17633 2.14365 -0.95881 2.30093 0.03832 -1.87366 2.14691 -0.97023 2.17126 1.39162 -1.75007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001619 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.346404e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.419 1.4038 1.3711 1.518 1.6235 1.0901 0.9653 1.342 0.9925 0.9636 0.9638 0.963 1.011 1.0402 1.5536 0.9891 0.9644 1.6731 1.4664 0.9635 0.9727 0.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8515 111.176 107.9111 113.2724 107.9386 107.4999 122.8343 115.0142 114.5692 112.6958 111.6639 107.4375 112.8986 120.8687 113.1607 108.953 124.8351 107.9023 127.2404 124.1033 108.6896 109.7465 128.7324 107.0442 124.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 11 13 11 5 2 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 4 20 4 9 1 4 20 4 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.0714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0123 182.5434 182.9642 170.3786 181.5027 180.5635 180.6626 179.1054 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -49.9086 75.5419 -166.8053 -128.3688 98.6711 114.1435 -18.8166 -8.3713 -141.3315 -94.8471 25.4714 134.7675 3.019 -92.4137 135.8378 -114.8649 67.4084 122.8028 -54.9239 131.8441 2.1902 -107.3447 123.0014 -55.5663 124.4186 79.7431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187852337 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:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.087;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.638;2.1092,3.8389,1.5925;3.6719,-.1619,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; 0.000000 1.417268 0.000000 1.386843 2.278739 0.000000 1.365079 2.290227 2.290224 0.000000 1.510170 2.356605 2.367907 2.324711 0.000000 2.276269 3.271589 3.147776 2.496239 1.130292 0.000000 2.541723 1.559761 2.840418 3.044569 3.820462 4.697399 0.000000 4.500943 4.511712 3.502413 4.942548 5.793556 6.608607 3.580355 0.000000 5.800747 4.975225 6.189480 5.520414 7.122067 7.715033 3.704150 5.456213 0.000000 5.476272 5.800718 6.704476 5.247803 4.501201 3.770303 7.172989 9.955229 9.267866 0.000000 3.366837 2.547513 3.403678 3.710182 4.735936 5.589008 0.998283 3.088235 3.116529 8.096525 0.000000 3.869982 3.089943 4.095862 3.881131 5.263283 5.989953 1.660811 3.708648 2.160031 8.187100 1.018444 0.000000 3.376285 4.409296 4.205014 3.176482 2.394698 1.264486 5.775025 7.605821 8.495425 3.245234 6.632216 6.920514 0.000000 4.017466 4.836626 5.011762 3.773376 2.978728 1.928269 6.242736 8.399410 8.787297 2.279707 7.136011 7.357395 0.998214 0.000000 3.378495 2.945520 3.023511 3.719410 4.815194 5.650555 1.651601 2.093012 3.725060 8.519618 1.037225 1.705039 6.677675 7.302571 0.000000 3.473765 4.603224 4.247712 2.916366 2.879718 1.845348 5.805939 7.462235 8.252795 3.702735 6.579093 6.769770 0.963466 1.585813 6.563647 0.000000 4.933445 4.229473 5.341918 4.585137 6.280931 6.837584 3.029866 4.912892 0.961270 8.542033 2.531653 1.513730 7.598988 7.929041 3.093968 7.330942 0.000000 5.193452 4.723311 5.573605 4.616407 6.562708 6.999293 3.638589 5.125894 1.549838 8.690207 3.164936 2.186272 7.642466 7.992392 3.504669 7.257758 0.960965 0.000000 3.779687 3.844718 2.935609 4.070902 5.165369 5.919781 2.930382 0.962137 4.867358 9.166562 2.499940 3.037413 6.874913 7.641705 1.465476 6.680493 4.213897 4.372816 0.000000 3.181733 3.555208 2.149392 3.535368 4.472198 5.179585 3.040600 1.550269 5.492951 8.595770 2.921907 3.531698 6.111830 6.932189 1.993719 5.932091 4.739979 4.862014 0.966137 0.000000 5.323156 5.877696 6.454147 5.027423 4.298850 3.391809 7.272465 9.784925 9.496743 0.960120 8.184156 8.306536 2.602106 1.604971 8.496552 3.017460 8.709638 8.789427 8.998330 8.357651 0.000000 6.144097 6.744672 7.204865 5.894204 5.016071 4.075794 8.173413 10.597348 10.457084 1.542535 9.095406 9.246160 3.185226 2.244226 9.382259 3.625701 9.668038 9.740533 9.832519 9.152799 0.960481 0.000000 2.108660 2.841260 2.475792 3.144178 0.964238 1.747603 4.240716 5.846226 7.753172 5.065828 5.126441 5.788019 2.912801 3.526431 5.123219 3.507509 6.938262 7.271212 5.351540 4.610967 4.840139 5.443040 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:.2169,-.5927,.2084;-.463,.1266,1.2229;-.4685,-1.7734,-.0351;.3621,.1719,-.9131;1.5971,-.9081,.7339;2.4867,-.6945,.0701;-1.9864,.3868,1.0125;-3.9138,-2.2606,-.4351;-4.1873,3.1743,-.0393;4.9826,2.0582,.7095;-2.9474,.4247,.7449;-3.1576,1.3009,.2703;3.469,-.4496,-.6875;4.097,.2643,-.3836;-3.1556,-.3999,.1512;3.1741,-.2249,-1.5768;-3.4703,2.6319,-.3795;-3.4352,2.7637,-1.3307;-3.3147,-1.5651,-.7233;-2.4478,-1.9726,-.8491;5.1444,1.4123,.0178;6.0851,1.2191,.0314;1.674,-1.7458,1.2052; 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0.000000 1.419022 0.000000 1.403834 2.296021 0.000000 1.371146 2.302034 2.317720 0.000000 1.517956 2.375438 2.363811 2.331516 0.000000 2.211744 3.207569 3.106944 2.418194 1.090079 0.000000 2.673465 1.623451 2.978233 3.230208 3.928726 4.743818 0.000000 4.444886 4.476044 3.398404 4.958565 5.693981 6.476433 3.652513 0.000000 6.052931 5.149954 6.395170 5.898883 7.392438 7.957010 3.771363 5.610586 0.000000 5.996356 6.455007 7.145081 5.774097 4.908705 4.089243 7.958918 10.432829 10.471165 0.000000 3.478950 2.591951 3.503381 3.920962 4.820682 5.630066 0.992462 3.177432 3.202180 8.915204 0.000000 4.031300 3.175751 4.214508 4.165209 5.420348 6.111757 1.657665 3.759680 2.247932 9.163777 1.010976 0.000000 3.337454 4.372535 4.198173 3.049581 2.431136 1.342033 5.844142 7.501476 8.750966 3.360332 6.703789 7.064905 0.000000 4.117926 4.977330 5.080784 3.852832 3.074440 2.035072 6.496512 8.407626 9.320405 2.396447 7.399614 7.732627 0.989110 0.000000 3.423162 2.916294 3.056316 3.880505 4.827750 5.634896 1.638785 2.159492 3.838225 9.223347 1.040160 1.709487 6.700477 7.490497 0.000000 3.428054 4.494952 4.300204 2.751138 2.929854 1.936266 5.817543 7.418771 8.416607 3.759224 6.613209 6.857059 0.964370 1.589958 6.592545 0.000000 5.198041 4.413346 5.527645 4.990043 6.580278 7.118559 3.084878 4.939799 0.963802 9.786741 2.563932 1.553594 7.897034 8.508510 3.127233 7.544363 0.000000 5.392964 4.802279 5.771279 4.938364 6.782923 7.191974 3.664105 5.324692 1.558269 9.734297 3.249651 2.270192 7.828758 8.439734 3.664723 7.367354 0.963519 0.000000 3.628657 3.662773 2.742729 4.054937 4.975714 5.721285 2.872727 0.963578 5.037924 9.604032 2.497947 3.060399 6.723408 7.616003 1.466426 6.599607 4.277263 4.617104 0.000000 2.966593 3.301669 1.878443 3.491462 4.207312 4.930109 2.970736 1.573310 5.684855 8.910722 2.918539 3.578448 5.930687 6.843833 2.015040 5.862154 4.859798 5.143330 0.972698 0.000000 5.614080 6.265378 6.652657 5.386169 4.472175 3.550792 7.805256 9.992692 10.487225 0.963019 8.747958 9.045726 2.661343 1.673111 8.950611 3.123690 9.742274 9.674897 9.191799 8.442154 0.000000 6.402330 7.129255 7.346997 6.188783 5.197391 4.256933 8.687361 10.715227 11.424892 1.548992 9.626312 9.949308 3.288571 2.353806 9.782891 3.754415 10.665821 10.584706 9.943326 9.154061 0.963381 0.000000 2.110574 2.915610 2.421838 3.116083 0.965307 1.712335 4.370108 5.684255 8.006585 5.391681 5.205751 5.925895 2.950181 3.565310 5.104953 3.576301 7.204088 7.471183 5.092817 4.258618 4.890217 5.502228 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:.2259,-.4932,.1505;-.5254,.2235,1.1178;-.4026,-1.7252,-.0903;.4099,.2523,-.9854;1.5966,-.7746,.7388;2.4372,-.4807,.1101;-2.13,.4414,1.0015;-3.6854,-2.5014,-.5023;-4.7221,2.9899,-.003;5.6765,1.9537,.6602;-3.0918,.3463,.7762;-3.4461,1.1641,.299;3.4251,-.1216,-.7242;4.2149,.373,-.3925;-3.1965,-.5251,.218;3.1061,.3018,-1.5298;-4.0427,2.4241,-.3866;-3.8314,2.7668,-1.262;-3.0986,-1.7425,-.5937;-2.1789,-2.0589,-.602;5.5985,1.1354,.1585;6.4927,.8093,.0094;1.7003,-1.6599,1.1094; 1.4101920 0.3180229 0.2844230 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= 301 301 301 301 301 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= 2.87D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 -7.63687929e-02 9.81268330e-01 -1.28085549e-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 -0.004703504 -0.002667004 -0.003011598 0.001188965 0.004344571 -0.004496719 0.007673009 -0.004535847 0.001366337 -0.003914332 0.003213184 0.006460737 -0.000126596 -0.002045619 -0.000857341 0.002663723 0.001245893 -0.001058282 0.000803988 0.000692069 -0.000340932 0.003025083 -0.001238276 0.000238513 0.001017051 0.003309237 -0.000975404 -0.000648646 0.003227216 -0.002098966 -0.000018537 0.000556050 0.000209611 0.000182677 -0.001820030 -0.001304107 -0.002289612 -0.000241669 0.000983468 0.000654808 -0.000656944 0.000598433 -0.000761618 0.001478396 -0.000902850 0.000315405 0.000136393 0.002332915 0.000080954 -0.001091093 -0.000971350 -0.001055124 0.000501652 0.003414163 -0.000065020 0.001429154 -0.000253012 -0.003633350 -0.003461839 0.000014702 0.002049415 -0.000723964 0.000900199 -0.003496085 -0.001800937 0.000125289 0.001057345 0.000149406 -0.000373805 0.007673009 0.002313055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.900525610735 -783.900525982437 -0.000000371702 -783.900525983108 -0.000000000671 -783.900525986900 -0.000000003792 -783.900525986987 -0.000000000087 -783.900525986989 -0.000000000002 -783.900525987 6 7.815375468150e+02 -3.120504599862e+03 9.185150877690e+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) PT8582.600S Wed Jun 28 08:35:26 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 0.936431 -0.385722 -0.397161 -0.365012 -0.742669 0.587015 0.383024 0.315540 0.325371 0.309324 -0.644922 0.554183 -0.663463 0.498439 0.491955 0.309681 -0.608721 0.315465 -0.573346 0.332798 -0.607002 0.315940 0.312854 1.00000 -24.78595 -24.78141 -24.76933 -19.33558 -19.31172 -19.29992 -19.29100 -19.28167 -19.27417 -7.00237 -1.33989 -1.29733 -1.29222 -1.23984 -1.20917 -1.18766 -1.17830 -1.17237 -1.15816 -0.75392 -0.74263 -0.73681 -0.72323 -0.71051 -0.70236 -0.69777 -0.68421 -0.66559 -0.64495 -0.63036 -0.59588 -0.58194 -0.56285 -0.55537 -0.55274 -0.54695 -0.53766 -0.52868 -0.52116 -0.51880 -0.50310 -0.49603 -0.49201 -0.48627 -0.48063 -0.46578 -0.12994 -0.11999 -0.10418 -0.09012 -0.07415 -0.06229 -0.04162 -0.03186 -0.02251 -0.02184 -0.01277 0.00092 0.00166 0.01213 0.01684 0.02772 0.02933 0.03674 0.04066 0.04424 0.05584 0.06121 0.06701 0.07076 0.07702 0.07986 0.08445 0.08887 0.09746 0.11024 0.11214 0.12035 0.13004 0.13580 0.14139 0.14584 0.15072 0.16251 0.16490 0.17049 0.17890 0.18654 0.19133 0.19678 0.21570 0.22393 0.23312 0.24198 0.24666 0.25371 0.28386 0.28928 0.30688 0.32085 0.34640 0.35553 0.36446 0.37063 0.37256 0.37853 0.37968 0.39445 0.41054 0.41919 0.42516 0.43233 0.45607 0.46700 0.47498 0.48727 0.49361 0.51052 0.52839 0.62935 0.74226 0.77676 0.78834 0.80115 0.80667 0.81167 0.82847 0.83339 0.84242 0.84774 0.86376 0.87038 0.88673 0.89390 0.90162 0.91492 0.92500 0.95132 0.96777 1.00914 1.06092 1.08058 1.09639 1.11879 1.12749 1.14047 1.15941 1.16743 1.18249 1.20315 1.21234 1.22366 1.22661 1.24153 1.25036 1.26449 1.27233 1.27626 1.29688 1.30380 1.31485 1.31607 1.32096 1.33688 1.34770 1.34992 1.36152 1.38207 1.39744 1.42226 1.44503 1.45102 1.48379 1.50364 1.50942 1.54726 1.59905 1.61892 1.62472 1.72100 1.72738 1.75350 1.79482 1.83390 1.84347 1.85140 1.87232 1.89054 1.90674 1.91082 1.92043 1.93766 1.95021 1.97359 2.08113 2.09203 2.11365 2.12771 2.17770 2.19158 2.19908 2.21996 2.25816 2.27132 2.29861 2.36932 2.37263 2.43178 2.44003 2.45223 2.51969 2.55301 2.58755 2.59693 2.63772 2.68331 2.89430 2.92752 2.97533 2.98558 2.99231 2.99892 3.04260 3.04989 3.06739 3.09023 3.13864 3.14178 3.14860 3.16991 3.18689 3.20088 3.32265 3.48267 3.52934 3.53843 3.55543 3.56300 3.63703 3.64123 3.65312 3.66975 3.67464 3.68529 3.69225 3.69891 3.71201 3.72277 3.72526 3.74400 3.75194 3.76485 3.78374 3.85920 3.87384 3.96060 4.11549 4.12455 4.23639 4.51143 4.52049 4.77175 4.79373 4.80287 4.83883 4.88908 4.89260 5.15111 5.15320 5.20836 5.21848 5.33293 5.46732 5.48301 5.48564 5.54007 5.57725 5.66613 5.75357 6.16214 6.17781 6.22477 6.27279 6.28785 6.34265 6.41327 6.46987 6.49971 14.40600 49.68619 49.70923 49.72602 49.74501 49.75578 49.77792 66.69369 66.70608 66.70739 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 0.947662 -0.386048 -0.416697 -0.364449 -0.700269 0.575276 0.385900 0.325601 0.331781 0.314425 -0.619330 0.568892 -0.697791 0.505067 0.482767 0.313567 -0.637975 0.321140 -0.598995 0.338736 -0.626687 0.313485 0.323942 1.00000 -7.32554442e-02 1.05503638e+00 -7.58446896e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1862 2.6816 -0.1928 2.6950 46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742 59.9942 -16.3224 -43.6718 -1.2224 6.2250 -4.1742 172.0356 27.0126 -8.4738 -71.7566 136.0309 0.7947 4.8785 7.5410 -4.4303 10.9633 -47.8478 -362.9274 -200.1300 163.9349 143.2337 -83.4623 -19.7710 -0.8492 -20.6560 -52.0097 -540.7308 -104.3142 18.5876 94.6362 -25.1144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.900526 3.788E-9 3.755E-6 34.3898814,-2.9302396,-31.4596417,21.2770173,5.6717572,7.2132864 C01 [X(B1F3H13O6)] -0.364117 0.9858411 0.1405584 -0.000005743 -0.000003542 0.000005995 0.000005005 0.000006557 -0.000002498 0.000001625 -0.000001218 -0.000001269 0.000000162 0.000000168 -0.000000969 0.000004457 0.000000548 -0.000005409 -0.000012783 -0.000003890 0.000003455 -0.000004889 -0.000000746 -0.000003465 0.000001421 0.000002370 -0.000001848 -0.000001661 0.000001894 -0.000000114 -0.000003392 -0.000000999 -0.000001123 -0.000002304 -0.000000915 0.000001242 0.000001860 0.000000419 -0.000000476 0.000015218 0.000006609 -0.000002772 0.000002393 -0.000001191 0.000001564 0.000003007 -0.000001646 0.000001477 -0.000007438 -0.000002724 0.000001999 0.000000789 -0.000004999 -0.000000889 -0.000000010 0.000003017 0.000000064 -0.000001082 -0.000003114 0.000005490 -0.000000481 0.000003061 -0.000001545 0.000003628 0.000002239 -0.000000275 -0.000001338 -0.000000723 -0.000000820 0.000001557 -0.000001175 0.000002187 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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF100 gas 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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; Optimization basicity/ CONF100 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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/gas/CONF100/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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.419 1.4038 1.3711 1.518 1.6235 1.0901 0.9653 1.342 0.9925 0.9636 0.9638 0.963 1.011 1.0402 1.5536 0.9891 0.9644 1.6731 1.4664 0.9635 0.9727 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8515 111.176 107.9111 113.2724 107.9386 107.4999 122.8343 115.0142 114.5692 112.6958 111.6639 107.4375 112.8986 120.8687 113.1607 108.953 124.8351 107.9023 127.2404 124.1033 108.6896 109.7465 128.7324 107.0442 124.2219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 4 20 4 9 1 4 20 4 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0123 182.5434 182.9642 170.3786 181.5027 180.5635 180.6626 179.1054 180.8384 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -49.9086 75.5419 -166.8053 -128.3688 98.6711 114.1435 -18.8166 -8.3713 -141.3315 -94.8471 25.4714 134.7675 3.019 -92.4137 135.8378 -114.8649 67.4084 122.8028 -54.9239 131.8441 2.1902 -107.3447 123.0014 -55.5663 124.4186 79.7431 -100.2721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00042 0.00045 0.00054 0.00095 0.00121 0.00143 0.00188 0.00387 0.00545 0.00603 0.00998 0.01068 0.01145 0.01391 0.01500 0.01675 0.01924 0.02120 0.02152 0.02305 0.02328 0.02613 0.02798 0.02887 0.03112 0.03672 0.03908 0.04188 0.04696 0.04946 0.05170 0.07241 0.07793 0.08058 0.08345 0.08793 0.09216 0.10354 0.10369 0.10391 0.10751 0.13240 0.16398 0.18240 0.26161 0.27700 0.29214 0.30465 0.34378 0.39640 0.41368 0.42925 0.45135 0.49425 0.52811 0.53279 0.53400 0.53497 0.53585 0.53821 0.54000 0.96691 Angle between quadratic step and forces= 75.57 degrees. 1 2 0.00108804 0.00000093 0.00000046 0.00000005 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 2.68156 2.65286 2.59109 2.86852 3.06788 2.05995 1.82416 2.53608 1.87548 1.82090 1.82132 1.81984 1.91047 1.96562 2.93587 1.86915 1.82239 3.16172 2.77114 1.82079 1.83813 1.82053 1.89982 1.94039 1.88340 1.97698 1.88388 1.87623 2.14386 2.00738 1.99961 1.96691 1.94890 1.87514 1.97045 2.10956 1.97503 1.90159 2.17878 1.88325 2.22076 2.16601 1.89699 1.91544 2.24680 1.86827 2.16808 3.09048 2.86255 3.18598 3.19333 2.97367 3.16782 3.15143 3.15316 3.12598 3.15623 -0.87107 1.31845 -2.91130 -2.24046 1.72213 1.99218 -0.32841 -0.14611 -2.46670 -1.65539 0.44456 2.35214 0.05269 -1.61292 2.37082 -2.00477 1.17650 2.14331 -0.95860 2.30111 0.03823 -1.87352 2.14678 -0.96981 2.17151 1.39178 -1.75008 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00003 -0.00034 0.00014 -0.00000 -0.00030 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00006 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00009 0.00003 -0.00003 -0.00011 -0.00001 0.00006 0.00009 0.00003 -0.00004 0.00033 0.00002 -0.00003 -0.00003 0.00009 -0.00026 -0.00002 -0.00021 0.00013 -0.00002 -0.00010 0.00008 0.00026 0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00004 -0.00006 -0.00001 0.00096 0.00096 0.00105 0.00121 0.00137 0.00126 0.00143 0.00121 0.00137 -0.00120 -0.00097 -0.00060 -0.00100 -0.00080 -0.00121 0.00164 0.00027 0.00143 0.00007 -0.00001 0.00055 0.00017 0.00073 -0.00058 -0.00061 -0.00005 -0.00009 0.00006 0.00002 -0.00002 -0.00003 -0.00034 0.00014 -0.00000 -0.00030 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00006 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00004 -0.00007 0.00009 0.00003 -0.00003 -0.00011 -0.00001 0.00006 0.00009 0.00003 -0.00004 0.00033 0.00002 -0.00003 -0.00003 0.00009 -0.00026 -0.00002 -0.00021 0.00013 -0.00002 -0.00010 0.00008 0.00026 0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00004 -0.00006 -0.00001 0.00096 0.00096 0.00105 0.00121 0.00137 0.00126 0.00143 0.00121 0.00137 -0.00120 -0.00097 -0.00060 -0.00100 -0.00080 -0.00121 0.00164 0.00027 0.00143 0.00007 -0.00001 0.00055 0.00017 0.00073 -0.00058 -0.00061 -0.00005 -0.00009 2.68162 2.65288 2.59107 2.86850 3.06753 2.06009 1.82416 2.53578 1.87551 1.82090 1.82132 1.81985 1.91045 1.96564 2.93593 1.86915 1.82239 3.16172 2.77111 1.82079 1.83813 1.82053 1.89980 1.94034 1.88341 1.97701 1.88381 1.87632 2.14389 2.00735 1.99950 1.96690 1.94896 1.87523 1.97048 2.10952 1.97536 1.90161 2.17875 1.88322 2.22086 2.16575 1.89697 1.91523 2.24693 1.86825 2.16798 3.09056 2.86281 3.18605 3.19335 2.97371 3.16782 3.15138 3.15312 3.12592 3.15622 -0.87011 1.31942 -2.91025 -2.23925 1.72351 1.99344 -0.32699 -0.14490 -2.46533 -1.65659 0.44359 2.35154 0.05169 -1.61372 2.36961 -2.00313 1.17677 2.14474 -0.95853 2.30110 0.03877 -1.87335 2.14751 -0.97039 2.17090 1.39173 -1.75017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003152 0.001088 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.301525e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 636.5699670335 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) -0.0185277428 0.000000 1.419022 0.000000 1.403834 2.296021 0.000000 1.371146 2.302034 2.317720 0.000000 1.517956 2.375438 2.363811 2.331516 0.000000 2.211744 3.207569 3.106944 2.418194 1.090079 0.000000 2.673465 1.623451 2.978233 3.230208 3.928726 4.743818 0.000000 4.444886 4.476044 3.398404 4.958565 5.693981 6.476433 3.652513 0.000000 6.052931 5.149954 6.395170 5.898883 7.392438 7.957010 3.771363 5.610586 0.000000 5.996356 6.455007 7.145081 5.774097 4.908705 4.089243 7.958918 10.432829 10.471165 0.000000 3.478950 2.591951 3.503381 3.920962 4.820682 5.630066 0.992462 3.177432 3.202180 8.915204 0.000000 4.031300 3.175751 4.214508 4.165209 5.420348 6.111757 1.657665 3.759680 2.247932 9.163777 1.010976 0.000000 3.337454 4.372535 4.198173 3.049581 2.431136 1.342033 5.844142 7.501476 8.750966 3.360332 6.703789 7.064905 0.000000 4.117926 4.977330 5.080784 3.852832 3.074440 2.035072 6.496512 8.407626 9.320405 2.396447 7.399614 7.732627 0.989110 0.000000 3.423162 2.916294 3.056316 3.880505 4.827750 5.634896 1.638785 2.159492 3.838225 9.223347 1.040160 1.709487 6.700477 7.490497 0.000000 3.428054 4.494952 4.300204 2.751138 2.929854 1.936266 5.817543 7.418771 8.416607 3.759224 6.613209 6.857059 0.964370 1.589958 6.592545 0.000000 5.198041 4.413346 5.527645 4.990043 6.580278 7.118559 3.084878 4.939799 0.963802 9.786741 2.563932 1.553594 7.897034 8.508510 3.127233 7.544363 0.000000 5.392964 4.802279 5.771279 4.938364 6.782923 7.191974 3.664105 5.324692 1.558269 9.734297 3.249651 2.270192 7.828758 8.439734 3.664723 7.367354 0.963519 0.000000 3.628657 3.662773 2.742729 4.054937 4.975714 5.721285 2.872727 0.963578 5.037924 9.604032 2.497947 3.060399 6.723408 7.616003 1.466426 6.599607 4.277263 4.617104 0.000000 2.966593 3.301669 1.878443 3.491462 4.207312 4.930109 2.970736 1.573310 5.684855 8.910722 2.918539 3.578448 5.930687 6.843833 2.015040 5.862154 4.859798 5.143330 0.972698 0.000000 5.614080 6.265378 6.652657 5.386169 4.472175 3.550792 7.805256 9.992692 10.487225 0.963019 8.747958 9.045726 2.661343 1.673111 8.950611 3.123690 9.742274 9.674897 9.191799 8.442154 0.000000 6.402330 7.129255 7.346997 6.188783 5.197391 4.256933 8.687361 10.715227 11.424892 1.548992 9.626312 9.949308 3.288571 2.353806 9.782891 3.754415 10.665821 10.584706 9.943326 9.154061 0.963381 0.000000 2.110574 2.915610 2.421838 3.116083 0.965307 1.712335 4.370108 5.684255 8.006585 5.391681 5.205751 5.925895 2.950181 3.565310 5.104953 3.576301 7.204088 7.471183 5.092817 4.258618 4.890217 5.502228 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:.2259,-.4932,.1505;-.5254,.2235,1.1178;-.4026,-1.7252,-.0903;.4099,.2523,-.9854;1.5966,-.7746,.7388;2.4372,-.4807,.1101;-2.13,.4414,1.0015;-3.6854,-2.5014,-.5023;-4.7221,2.9899,-.003;5.6765,1.9537,.6602;-3.0918,.3463,.7762;-3.4461,1.1641,.299;3.4251,-.1216,-.7242;4.2149,.373,-.3925;-3.1965,-.5251,.218;3.1061,.3018,-1.5298;-4.0427,2.4241,-.3866;-3.8314,2.7668,-1.262;-3.0986,-1.7425,-.5937;-2.1789,-2.0589,-.602;5.5985,1.1354,.1585;6.4927,.8093,.0094;1.7003,-1.6599,1.1094; 1.4101920 0.3180229 0.2844230 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= 2.87D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900525986988 -783.900525987 1 7.815375474054e+02 -3.120504614850e+03 9.185151021670e+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 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= 2.77D+01 1.26D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.96D+00 2.43D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D-02 1.41D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.36D-05 9.75D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.31D-08 2.83D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.26D-11 7.38D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.71D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.049 1.272 62.136 -0.087 -0.419 54.800 75.445 0.686 73.431 -0.735 -0.785 67.912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2737.400S Wed Jun 28 08:41:13 2023 -24.78595 -24.78141 -24.76933 -19.33558 -19.31172 -19.29992 -19.29100 -19.28167 -19.27417 -7.00237 -1.33989 -1.29733 -1.29222 -1.23984 -1.20917 -1.18766 -1.17830 -1.17237 -1.15816 -0.75392 -0.74263 -0.73681 -0.72323 -0.71051 -0.70236 -0.69777 -0.68421 -0.66559 -0.64495 -0.63036 -0.59588 -0.58194 -0.56285 -0.55537 -0.55274 -0.54695 -0.53766 -0.52868 -0.52116 -0.51880 -0.50310 -0.49603 -0.49201 -0.48627 -0.48063 -0.46578 -0.12994 -0.11999 -0.10418 -0.09012 -0.07415 -0.06229 -0.04162 -0.03186 -0.02251 -0.02184 -0.01277 0.00092 0.00166 0.01213 0.01684 0.02772 0.02933 0.03674 0.04066 0.04424 0.05584 0.06121 0.06701 0.07076 0.07702 0.07986 0.08445 0.08887 0.09746 0.11024 0.11214 0.12035 0.13004 0.13580 0.14139 0.14584 0.15072 0.16251 0.16490 0.17049 0.17890 0.18654 0.19133 0.19678 0.21570 0.22393 0.23312 0.24198 0.24666 0.25371 0.28386 0.28928 0.30688 0.32085 0.34640 0.35553 0.36446 0.37063 0.37256 0.37853 0.37968 0.39445 0.41054 0.41919 0.42516 0.43233 0.45607 0.46700 0.47498 0.48727 0.49361 0.51052 0.52839 0.62935 0.74226 0.77676 0.78834 0.80115 0.80667 0.81167 0.82847 0.83339 0.84242 0.84774 0.86376 0.87038 0.88673 0.89390 0.90162 0.91492 0.92500 0.95132 0.96777 1.00914 1.06092 1.08058 1.09639 1.11879 1.12749 1.14047 1.15941 1.16743 1.18249 1.20315 1.21234 1.22366 1.22661 1.24153 1.25036 1.26449 1.27233 1.27626 1.29688 1.30380 1.31485 1.31607 1.32096 1.33688 1.34770 1.34992 1.36152 1.38207 1.39744 1.42226 1.44503 1.45102 1.48379 1.50364 1.50942 1.54726 1.59905 1.61892 1.62472 1.72100 1.72738 1.75350 1.79482 1.83390 1.84347 1.85140 1.87232 1.89054 1.90674 1.91082 1.92043 1.93766 1.95021 1.97359 2.08113 2.09203 2.11365 2.12771 2.17770 2.19158 2.19908 2.21996 2.25816 2.27132 2.29861 2.36932 2.37263 2.43178 2.44003 2.45223 2.51969 2.55301 2.58755 2.59693 2.63772 2.68331 2.89430 2.92752 2.97533 2.98558 2.99231 2.99892 3.04260 3.04989 3.06739 3.09023 3.13864 3.14178 3.14860 3.16991 3.18689 3.20088 3.32265 3.48267 3.52934 3.53843 3.55543 3.56300 3.63703 3.64123 3.65312 3.66975 3.67464 3.68529 3.69225 3.69891 3.71201 3.72277 3.72526 3.74400 3.75194 3.76485 3.78374 3.85920 3.87384 3.96060 4.11549 4.12455 4.23639 4.51143 4.52049 4.77175 4.79373 4.80287 4.83883 4.88908 4.89260 5.15111 5.15320 5.20836 5.21848 5.33293 5.46732 5.48301 5.48564 5.54007 5.57725 5.66613 5.75357 6.16214 6.17781 6.22477 6.27279 6.28785 6.34265 6.41327 6.46987 6.49971 14.40600 49.68619 49.70923 49.72602 49.74501 49.75578 49.77792 66.69369 66.70608 66.70739 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 0.947662 -0.386048 -0.416697 -0.364449 -0.700269 0.575276 0.385900 0.325601 0.331781 0.314425 -0.619330 0.568892 -0.697791 0.505067 0.482767 0.313567 -0.637975 0.321140 -0.598994 0.338736 -0.626687 0.313485 0.323942 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 0.947662 -0.386048 -0.416697 -0.364449 0.198949 0.818229 0.120843 0.014946 0.065343 0.001222 1.00000 -7.32554386e-02 1.05503644e+00 -7.58446916e-02 7.20492882e+01 1.27178280e+00 6.21360640e+01 -8.70549986e-02 -4.19269523e-01 5.47995368e+01 0.0001 0.0007 0.0009 0.8135 1.7967 1.8645 12.4053 15.1147 21.7521 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.900526 8.423E-10 3.755E-6 0.1716631 0.1920399 -783.7084861 -783.7075419 -783.7824706 34.3898811,-2.9302398,-31.4596413,21.2770176,5.6717589,7.2132864 C01 [X(B1F3H13O6)] -0.364117 0.9858412 0.1405584 2.2218447 0.208477 -0.0158377 0.2395304 1.8982863 -0.0175051 -0.0454063 -0.0441601 1.6743813 -0.8384054 -0.339941 0.0703439 -0.4183053 -0.9010153 0.2240045 0.1456651 0.269668 -0.6156324 -1.105641 0.1562502 -0.1120846 0.2424197 -0.6651548 0.0457143 -0.1447259 0.0350081 -0.4448032 -0.6291873 0.009135 0.1514332 0.0119312 -0.5387009 -0.1790483 0.1838784 -0.1657995 -0.8010651 -1.4889371 -0.319657 0.1260698 -0.3213421 -0.5950057 -0.0697801 0.1682165 -0.0961096 -0.7663892 1.5067843 0.1353543 -0.5781414 0.0711074 0.2549248 -0.0624129 -0.8295274 -0.1033292 0.6476943 0.8904115 0.3707333 0.0986232 0.3149911 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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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; 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 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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF100 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 636.5699670335 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) -0.0185277428 0.000000 1.419022 0.000000 1.403834 2.296021 0.000000 1.371146 2.302034 2.317720 0.000000 1.517956 2.375438 2.363811 2.331516 0.000000 2.211744 3.207569 3.106944 2.418194 1.090079 0.000000 2.673465 1.623451 2.978233 3.230208 3.928726 4.743818 0.000000 4.444886 4.476044 3.398404 4.958565 5.693981 6.476433 3.652513 0.000000 6.052931 5.149954 6.395170 5.898883 7.392438 7.957010 3.771363 5.610586 0.000000 5.996356 6.455007 7.145081 5.774097 4.908705 4.089243 7.958918 10.432829 10.471165 0.000000 3.478950 2.591951 3.503381 3.920962 4.820682 5.630066 0.992462 3.177432 3.202180 8.915204 0.000000 4.031300 3.175751 4.214508 4.165209 5.420348 6.111757 1.657665 3.759680 2.247932 9.163777 1.010976 0.000000 3.337454 4.372535 4.198173 3.049581 2.431136 1.342033 5.844142 7.501476 8.750966 3.360332 6.703789 7.064905 0.000000 4.117926 4.977330 5.080784 3.852832 3.074440 2.035072 6.496512 8.407626 9.320405 2.396447 7.399614 7.732627 0.989110 0.000000 3.423162 2.916294 3.056316 3.880505 4.827750 5.634896 1.638785 2.159492 3.838225 9.223347 1.040160 1.709487 6.700477 7.490497 0.000000 3.428054 4.494952 4.300204 2.751138 2.929854 1.936266 5.817543 7.418771 8.416607 3.759224 6.613209 6.857059 0.964370 1.589958 6.592545 0.000000 5.198041 4.413346 5.527645 4.990043 6.580278 7.118559 3.084878 4.939799 0.963802 9.786741 2.563932 1.553594 7.897034 8.508510 3.127233 7.544363 0.000000 5.392964 4.802279 5.771279 4.938364 6.782923 7.191974 3.664105 5.324692 1.558269 9.734297 3.249651 2.270192 7.828758 8.439734 3.664723 7.367354 0.963519 0.000000 3.628657 3.662773 2.742729 4.054937 4.975714 5.721285 2.872727 0.963578 5.037924 9.604032 2.497947 3.060399 6.723408 7.616003 1.466426 6.599607 4.277263 4.617104 0.000000 2.966593 3.301669 1.878443 3.491462 4.207312 4.930109 2.970736 1.573310 5.684855 8.910722 2.918539 3.578448 5.930687 6.843833 2.015040 5.862154 4.859798 5.143330 0.972698 0.000000 5.614080 6.265378 6.652657 5.386169 4.472175 3.550792 7.805256 9.992692 10.487225 0.963019 8.747958 9.045726 2.661343 1.673111 8.950611 3.123690 9.742274 9.674897 9.191799 8.442154 0.000000 6.402330 7.129255 7.346997 6.188783 5.197391 4.256933 8.687361 10.715227 11.424892 1.548992 9.626312 9.949308 3.288571 2.353806 9.782891 3.754415 10.665821 10.584706 9.943326 9.154061 0.963381 0.000000 2.110574 2.915610 2.421838 3.116083 0.965307 1.712335 4.370108 5.684255 8.006585 5.391681 5.205751 5.925895 2.950181 3.565310 5.104953 3.576301 7.204088 7.471183 5.092817 4.258618 4.890217 5.502228 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:.2259,-.4932,.1505;-.5254,.2235,1.1178;-.4026,-1.7252,-.0903;.4099,.2523,-.9854;1.5966,-.7746,.7388;2.4372,-.4807,.1101;-2.13,.4414,1.0015;-3.6854,-2.5014,-.5023;-4.7221,2.9899,-.003;5.6765,1.9537,.6602;-3.0918,.3463,.7762;-3.4461,1.1641,.299;3.4251,-.1216,-.7242;4.2149,.373,-.3925;-3.1965,-.5251,.218;3.1061,.3018,-1.5298;-4.0427,2.4241,-.3866;-3.8314,2.7668,-1.262;-3.0986,-1.7425,-.5937;-2.1789,-2.0589,-.602;5.5985,1.1354,.1585;6.4927,.8093,.0094;1.7003,-1.6599,1.1094; 1.4101920 0.3180229 0.2844230 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= 2.87D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900525986980 -783.900525987 1 7.815375464810e+02 -3.120504613454e+03 9.185151016948e+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. PT35.800S Wed Jun 28 08:41:18 2023 -24.78595 -24.78141 -24.76933 -19.33558 -19.31172 -19.29992 -19.29100 -19.28167 -19.27417 -7.00237 -1.33989 -1.29733 -1.29222 -1.23984 -1.20917 -1.18766 -1.17830 -1.17237 -1.15816 -0.75392 -0.74263 -0.73681 -0.72323 -0.71051 -0.70236 -0.69777 -0.68421 -0.66559 -0.64495 -0.63036 -0.59588 -0.58194 -0.56285 -0.55537 -0.55274 -0.54695 -0.53766 -0.52868 -0.52116 -0.51880 -0.50310 -0.49603 -0.49201 -0.48627 -0.48063 -0.46578 -0.12994 -0.11999 -0.10418 -0.09012 -0.07415 -0.06229 -0.04162 -0.03186 -0.02251 -0.02184 -0.01277 0.00092 0.00166 0.01213 0.01684 0.02772 0.02933 0.03674 0.04066 0.04424 0.05584 0.06121 0.06701 0.07076 0.07702 0.07986 0.08445 0.08887 0.09746 0.11024 0.11214 0.12035 0.13004 0.13580 0.14139 0.14584 0.15072 0.16251 0.16490 0.17049 0.17890 0.18654 0.19133 0.19678 0.21570 0.22393 0.23312 0.24198 0.24666 0.25371 0.28386 0.28928 0.30688 0.32085 0.34640 0.35553 0.36446 0.37063 0.37256 0.37853 0.37968 0.39445 0.41054 0.41919 0.42516 0.43233 0.45607 0.46700 0.47498 0.48727 0.49361 0.51052 0.52839 0.62935 0.74226 0.77676 0.78834 0.80115 0.80667 0.81167 0.82847 0.83339 0.84242 0.84774 0.86376 0.87038 0.88673 0.89390 0.90162 0.91492 0.92500 0.95132 0.96777 1.00914 1.06092 1.08058 1.09639 1.11879 1.12749 1.14047 1.15941 1.16743 1.18249 1.20315 1.21234 1.22366 1.22661 1.24153 1.25036 1.26449 1.27233 1.27626 1.29688 1.30380 1.31485 1.31607 1.32096 1.33688 1.34770 1.34992 1.36152 1.38207 1.39744 1.42226 1.44503 1.45102 1.48379 1.50364 1.50942 1.54726 1.59905 1.61892 1.62472 1.72100 1.72738 1.75350 1.79482 1.83390 1.84347 1.85140 1.87232 1.89054 1.90674 1.91082 1.92043 1.93766 1.95021 1.97359 2.08113 2.09203 2.11365 2.12771 2.17770 2.19158 2.19908 2.21996 2.25816 2.27132 2.29861 2.36932 2.37263 2.43178 2.44003 2.45223 2.51969 2.55301 2.58755 2.59693 2.63772 2.68331 2.89430 2.92752 2.97533 2.98558 2.99231 2.99892 3.04260 3.04989 3.06739 3.09023 3.13864 3.14178 3.14860 3.16991 3.18689 3.20088 3.32265 3.48267 3.52934 3.53843 3.55543 3.56300 3.63703 3.64123 3.65312 3.66975 3.67464 3.68529 3.69225 3.69891 3.71201 3.72277 3.72526 3.74400 3.75194 3.76485 3.78374 3.85920 3.87384 3.96060 4.11549 4.12455 4.23639 4.51143 4.52049 4.77175 4.79373 4.80287 4.83883 4.88908 4.89260 5.15111 5.15320 5.20836 5.21848 5.33293 5.46732 5.48301 5.48564 5.54007 5.57725 5.66613 5.75357 6.16214 6.17781 6.22477 6.27279 6.28785 6.34265 6.41327 6.46987 6.49971 14.40600 49.68619 49.70923 49.72602 49.74501 49.75578 49.77792 66.69369 66.70608 66.70740 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 0.947662 -0.386048 -0.416697 -0.364449 -0.700269 0.575276 0.385900 0.325601 0.331781 0.314425 -0.619330 0.568892 -0.697792 0.505067 0.482767 0.313567 -0.637975 0.321140 -0.598995 0.338736 -0.626687 0.313485 0.323942 1.00000 -0.1862 2.6816 -0.1928 2.6950 46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742 59.9942 -16.3224 -43.6718 -1.2224 6.2250 -4.1742 172.0356 27.0126 -8.4738 -71.7566 136.0309 0.7947 4.8785 7.5410 -4.4303 10.9633 -47.8478 -362.9274 -200.1300 163.9349 143.2337 -83.4623 -19.7710 -0.8492 -20.6560 -52.0097 -540.7308 -104.3142 18.5876 94.6362 -25.1144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.900526 RMSD=9.217e-10 Dipole=-0.364117,0.9858412,0.1405584 Quadrupole=34.389881,-2.9302395,-31.4596414,21.2770172,5.6717574,7.2132864 PG=C01 [X(B1F3H13O6)] 0 0.026456551 -0.4601196116 -0.1802269739 0 0.4375384003 0.56676196 -1.0691299361 0 1.0978465157 -1.3456918471 0.0163316842 0 -0.4650197573 0.0633360874 0.9878852912 0 -1.1003172663 -1.2297800202 -0.845204004 0 -1.9985891053 -1.3475606504 -0.2389806699 0 1.8119043182 1.4071382026 -0.8679317597 0 4.4044530282 -0.7527544821 0.5300680139 0 3.1234574639 4.7080801753 0.3996604944 0 -5.938369247 -0.40167417 -0.7915561901 0 2.7250368894 1.6939401337 -0.6054157729 0 2.7070746839 2.548627718 -0.0657308629 0 -3.0615536431 -1.480313674 0.5694356414 0 -3.9783253143 -1.3256967334 0.2318532784 0 3.1657492565 0.9020809577 -0.0948627186 0 -2.9567506411 -1.0230202821 1.4119961546 0 2.7267846152 3.889607786 0.7185135636 0 2.3789784608 4.0535743219 1.6019808074 0 3.5580261034 -0.3053539623 0.6390487748 0 2.8468442091 -0.9669369642 0.5873818254 0 -5.542672214 -1.1519186955 -0.3355261288 0 -6.2289882864 -1.8220639247 -0.2462019622 0 -0.8279585759 -2.0521106424 -1.2711262585 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 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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF100 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 636.5699670335 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) -0.0185277428 0.000000 1.419022 0.000000 1.403834 2.296021 0.000000 1.371146 2.302034 2.317720 0.000000 1.517956 2.375438 2.363811 2.331516 0.000000 2.211744 3.207569 3.106944 2.418194 1.090079 0.000000 2.673465 1.623451 2.978233 3.230208 3.928726 4.743818 0.000000 4.444886 4.476044 3.398404 4.958565 5.693981 6.476433 3.652513 0.000000 6.052931 5.149954 6.395170 5.898883 7.392438 7.957010 3.771363 5.610586 0.000000 5.996356 6.455007 7.145081 5.774097 4.908705 4.089243 7.958918 10.432829 10.471165 0.000000 3.478950 2.591951 3.503381 3.920962 4.820682 5.630066 0.992462 3.177432 3.202180 8.915204 0.000000 4.031300 3.175751 4.214508 4.165209 5.420348 6.111757 1.657665 3.759680 2.247932 9.163777 1.010976 0.000000 3.337454 4.372535 4.198173 3.049581 2.431136 1.342033 5.844142 7.501476 8.750966 3.360332 6.703789 7.064905 0.000000 4.117926 4.977330 5.080784 3.852832 3.074440 2.035072 6.496512 8.407626 9.320405 2.396447 7.399614 7.732627 0.989110 0.000000 3.423162 2.916294 3.056316 3.880505 4.827750 5.634896 1.638785 2.159492 3.838225 9.223347 1.040160 1.709487 6.700477 7.490497 0.000000 3.428054 4.494952 4.300204 2.751138 2.929854 1.936266 5.817543 7.418771 8.416607 3.759224 6.613209 6.857059 0.964370 1.589958 6.592545 0.000000 5.198041 4.413346 5.527645 4.990043 6.580278 7.118559 3.084878 4.939799 0.963802 9.786741 2.563932 1.553594 7.897034 8.508510 3.127233 7.544363 0.000000 5.392964 4.802279 5.771279 4.938364 6.782923 7.191974 3.664105 5.324692 1.558269 9.734297 3.249651 2.270192 7.828758 8.439734 3.664723 7.367354 0.963519 0.000000 3.628657 3.662773 2.742729 4.054937 4.975714 5.721285 2.872727 0.963578 5.037924 9.604032 2.497947 3.060399 6.723408 7.616003 1.466426 6.599607 4.277263 4.617104 0.000000 2.966593 3.301669 1.878443 3.491462 4.207312 4.930109 2.970736 1.573310 5.684855 8.910722 2.918539 3.578448 5.930687 6.843833 2.015040 5.862154 4.859798 5.143330 0.972698 0.000000 5.614080 6.265378 6.652657 5.386169 4.472175 3.550792 7.805256 9.992692 10.487225 0.963019 8.747958 9.045726 2.661343 1.673111 8.950611 3.123690 9.742274 9.674897 9.191799 8.442154 0.000000 6.402330 7.129255 7.346997 6.188783 5.197391 4.256933 8.687361 10.715227 11.424892 1.548992 9.626312 9.949308 3.288571 2.353806 9.782891 3.754415 10.665821 10.584706 9.943326 9.154061 0.963381 0.000000 2.110574 2.915610 2.421838 3.116083 0.965307 1.712335 4.370108 5.684255 8.006585 5.391681 5.205751 5.925895 2.950181 3.565310 5.104953 3.576301 7.204088 7.471183 5.092817 4.258618 4.890217 5.502228 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:.2259,-.4932,.1505;-.5254,.2235,1.1178;-.4026,-1.7252,-.0903;.4099,.2523,-.9854;1.5966,-.7746,.7388;2.4372,-.4807,.1101;-2.13,.4414,1.0015;-3.6854,-2.5014,-.5023;-4.7221,2.9899,-.003;5.6765,1.9537,.6602;-3.0918,.3463,.7762;-3.4461,1.1641,.299;3.4251,-.1216,-.7242;4.2149,.373,-.3925;-3.1965,-.5251,.218;3.1061,.3018,-1.5298;-4.0427,2.4241,-.3866;-3.8314,2.7668,-1.262;-3.0986,-1.7425,-.5937;-2.1789,-2.0589,-.602;5.5985,1.1354,.1585;6.4927,.8093,.0094;1.7003,-1.6599,1.1094; 1.4101920 0.3180229 0.2844230 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= 2.87D-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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900525986980 -783.900525987 1 7.815375464810e+02 -3.120504613454e+03 9.185151016948e+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. PT662.800S Wed Jun 28 08:42:52 2023 -24.78595 -24.78141 -24.76933 -19.33558 -19.31172 -19.29992 -19.29100 -19.28167 -19.27417 -7.00237 -1.33989 -1.29733 -1.29222 -1.23984 -1.20917 -1.18766 -1.17830 -1.17237 -1.15816 -0.75392 -0.74263 -0.73681 -0.72323 -0.71051 -0.70236 -0.69777 -0.68421 -0.66559 -0.64495 -0.63036 -0.59588 -0.58194 -0.56285 -0.55537 -0.55274 -0.54695 -0.53766 -0.52868 -0.52116 -0.51880 -0.50310 -0.49603 -0.49201 -0.48627 -0.48063 -0.46578 -0.12994 -0.11999 -0.10418 -0.09012 -0.07415 -0.06229 -0.04162 -0.03186 -0.02251 -0.02184 -0.01277 0.00092 0.00166 0.01213 0.01684 0.02772 0.02933 0.03674 0.04066 0.04424 0.05584 0.06121 0.06701 0.07076 0.07702 0.07986 0.08445 0.08887 0.09746 0.11024 0.11214 0.12035 0.13004 0.13580 0.14139 0.14584 0.15072 0.16251 0.16490 0.17049 0.17890 0.18654 0.19133 0.19678 0.21570 0.22393 0.23312 0.24198 0.24666 0.25371 0.28386 0.28928 0.30688 0.32085 0.34640 0.35553 0.36446 0.37063 0.37256 0.37853 0.37968 0.39445 0.41054 0.41919 0.42516 0.43233 0.45607 0.46700 0.47498 0.48727 0.49361 0.51052 0.52839 0.62935 0.74226 0.77676 0.78834 0.80115 0.80667 0.81167 0.82847 0.83339 0.84242 0.84774 0.86376 0.87038 0.88673 0.89390 0.90162 0.91492 0.92500 0.95132 0.96777 1.00914 1.06092 1.08058 1.09639 1.11879 1.12749 1.14047 1.15941 1.16743 1.18249 1.20315 1.21234 1.22366 1.22661 1.24153 1.25036 1.26449 1.27233 1.27626 1.29688 1.30380 1.31485 1.31607 1.32096 1.33688 1.34770 1.34992 1.36152 1.38207 1.39744 1.42226 1.44503 1.45102 1.48379 1.50364 1.50942 1.54726 1.59905 1.61892 1.62472 1.72100 1.72738 1.75350 1.79482 1.83390 1.84347 1.85140 1.87232 1.89054 1.90674 1.91082 1.92043 1.93766 1.95021 1.97359 2.08113 2.09203 2.11365 2.12771 2.17770 2.19158 2.19908 2.21996 2.25816 2.27132 2.29861 2.36932 2.37263 2.43178 2.44003 2.45223 2.51969 2.55301 2.58755 2.59693 2.63772 2.68331 2.89430 2.92752 2.97533 2.98558 2.99231 2.99892 3.04260 3.04989 3.06739 3.09023 3.13864 3.14178 3.14860 3.16991 3.18689 3.20088 3.32265 3.48267 3.52934 3.53843 3.55543 3.56300 3.63703 3.64123 3.65312 3.66975 3.67464 3.68529 3.69225 3.69891 3.71201 3.72277 3.72526 3.74400 3.75194 3.76485 3.78374 3.85920 3.87384 3.96060 4.11549 4.12455 4.23639 4.51143 4.52049 4.77175 4.79373 4.80287 4.83883 4.88908 4.89260 5.15111 5.15320 5.20836 5.21848 5.33293 5.46732 5.48301 5.48564 5.54007 5.57725 5.66613 5.75357 6.16214 6.17781 6.22477 6.27279 6.28785 6.34265 6.41327 6.46987 6.49971 14.40600 49.68619 49.70923 49.72602 49.74501 49.75578 49.77792 66.69369 66.70608 66.70740 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 0.947662 -0.386048 -0.416697 -0.364449 -0.700269 0.575276 0.385900 0.325601 0.331781 0.314425 -0.619330 0.568892 -0.697792 0.505067 0.482767 0.313567 -0.637975 0.321140 -0.598995 0.338736 -0.626687 0.313485 0.323942 1.00000 -0.1862 2.6816 -0.1928 2.6950 46.9411 -29.3755 -56.7248 -1.2224 6.2250 -4.1742 59.9942 -16.3224 -43.6718 -1.2224 6.2250 -4.1742 172.0356 27.0126 -8.4738 -71.7566 136.0309 0.7947 4.8785 7.5410 -4.4303 10.9633 -47.8478 -362.9274 -200.1300 163.9349 143.2337 -83.4623 -19.7710 -0.8492 -20.6560 -52.0097 -540.7308 -104.3142 18.5876 94.6362 -25.1144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.900526 RMSD=9.217e-10 Dipole=-0.364117,0.9858412,0.1405584 Quadrupole=34.389881,-2.9302395,-31.4596414,21.2770172,5.6717574,7.2132864 PG=C01 [X(B1F3H13O6)] 0 0.026456551 -0.4601196116 -0.1802269739 0 0.4375384003 0.56676196 -1.0691299361 0 1.0978465157 -1.3456918471 0.0163316842 0 -0.4650197573 0.0633360874 0.9878852912 0 -1.1003172663 -1.2297800202 -0.845204004 0 -1.9985891053 -1.3475606504 -0.2389806699 0 1.8119043182 1.4071382026 -0.8679317597 0 4.4044530282 -0.7527544821 0.5300680139 0 3.1234574639 4.7080801753 0.3996604944 0 -5.938369247 -0.40167417 -0.7915561901 0 2.7250368894 1.6939401337 -0.6054157729 0 2.7070746839 2.548627718 -0.0657308629 0 -3.0615536431 -1.480313674 0.5694356414 0 -3.9783253143 -1.3256967334 0.2318532784 0 3.1657492565 0.9020809577 -0.0948627186 0 -2.9567506411 -1.0230202821 1.4119961546 0 2.7267846152 3.889607786 0.7185135636 0 2.3789784608 4.0535743219 1.6019808074 0 3.5580261034 -0.3053539623 0.6390487748 0 2.8468442091 -0.9669369642 0.5873818254 0 -5.542672214 -1.1519186955 -0.3355261288 0 -6.2289882864 -1.8220639247 -0.2462019622 0 -0.8279585759 -2.0521106424 -1.2711262585 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 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:.0265,-.4601,-.1802;.4375,.5668,-1.0691;1.0978,-1.3457,.0163;-.465,.0633,.9879;-1.1003,-1.2298,-.8452;-1.9986,-1.3476,-.239;1.8119,1.4071,-.8679;4.4045,-.7528,.5301;3.1235,4.7081,.3997;-5.9384,-.4017,-.7916;2.725,1.6939,-.6054;2.7071,2.5486,-.0657;-3.0616,-1.4803,.5694;-3.9783,-1.3257,.2319;3.1657,.9021,-.0949;-2.9568,-1.023,1.412;2.7268,3.8896,.7185;2.379,4.0536,1.602;3.558,-.3054,.639;2.8468,-.9669,.5874;-5.5427,-1.1519,-.3355;-6.229,-1.8221,-.2462;-.828,-2.0521,-1.2711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF100 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 636.5699670335 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) -0.0185277428 0.000000 1.419022 0.000000 1.403834 2.296021 0.000000 1.371146 2.302034 2.317720 0.000000 1.517956 2.375438 2.363811 2.331516 0.000000 2.211744 3.207569 3.106944 2.418194 1.090079 0.000000 2.673465 1.623451 2.978233 3.230208 3.928726 4.743818 0.000000 4.444886 4.476044 3.398404 4.958565 5.693981 6.476433 3.652513 0.000000 6.052931 5.149954 6.395170 5.898883 7.392438 7.957010 3.771363 5.610586 0.000000 5.996356 6.455007 7.145081 5.774097 4.908705 4.089243 7.958918 10.432829 10.471165 0.000000 3.478950 2.591951 3.503381 3.920962 4.820682 5.630066 0.992462 3.177432 3.202180 8.915204 0.000000 4.031300 3.175751 4.214508 4.165209 5.420348 6.111757 1.657665 3.759680 2.247932 9.163777 1.010976 0.000000 3.337454 4.372535 4.198173 3.049581 2.431136 1.342033 5.844142 7.501476 8.750966 3.360332 6.703789 7.064905 0.000000 4.117926 4.977330 5.080784 3.852832 3.074440 2.035072 6.496512 8.407626 9.320405 2.396447 7.399614 7.732627 0.989110 0.000000 3.423162 2.916294 3.056316 3.880505 4.827750 5.634896 1.638785 2.159492 3.838225 9.223347 1.040160 1.709487 6.700477 7.490497 0.000000 3.428054 4.494952 4.300204 2.751138 2.929854 1.936266 5.817543 7.418771 8.416607 3.759224 6.613209 6.857059 0.964370 1.589958 6.592545 0.000000 5.198041 4.413346 5.527645 4.990043 6.580278 7.118559 3.084878 4.939799 0.963802 9.786741 2.563932 1.553594 7.897034 8.508510 3.127233 7.544363 0.000000 5.392964 4.802279 5.771279 4.938364 6.782923 7.191974 3.664105 5.324692 1.558269 9.734297 3.249651 2.270192 7.828758 8.439734 3.664723 7.367354 0.963519 0.000000 3.628657 3.662773 2.742729 4.054937 4.975714 5.721285 2.872727 0.963578 5.037924 9.604032 2.497947 3.060399 6.723408 7.616003 1.466426 6.599607 4.277263 4.617104 0.000000 2.966593 3.301669 1.878443 3.491462 4.207312 4.930109 2.970736 1.573310 5.684855 8.910722 2.918539 3.578448 5.930687 6.843833 2.015040 5.862154 4.859798 5.143330 0.972698 0.000000 5.614080 6.265378 6.652657 5.386169 4.472175 3.550792 7.805256 9.992692 10.487225 0.963019 8.747958 9.045726 2.661343 1.673111 8.950611 3.123690 9.742274 9.674897 9.191799 8.442154 0.000000 6.402330 7.129255 7.346997 6.188783 5.197391 4.256933 8.687361 10.715227 11.424892 1.548992 9.626312 9.949308 3.288571 2.353806 9.782891 3.754415 10.665821 10.584706 9.943326 9.154061 0.963381 0.000000 2.110574 2.915610 2.421838 3.116083 0.965307 1.712335 4.370108 5.684255 8.006585 5.391681 5.205751 5.925895 2.950181 3.565310 5.104953 3.576301 7.204088 7.471183 5.092817 4.258618 4.890217 5.502228 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:.2259,-.4932,.1505;-.5254,.2235,1.1178;-.4026,-1.7252,-.0903;.4099,.2523,-.9854;1.5966,-.7746,.7388;2.4372,-.4807,.1101;-2.13,.4414,1.0015;-3.6854,-2.5014,-.5023;-4.7221,2.9899,-.003;5.6765,1.9537,.6602;-3.0918,.3463,.7762;-3.4461,1.1641,.299;3.4251,-.1216,-.7242;4.2149,.373,-.3925;-3.1965,-.5251,.218;3.1061,.3018,-1.5298;-4.0427,2.4241,-.3866;-3.8314,2.7668,-1.262;-3.0986,-1.7425,-.5937;-2.1789,-2.0589,-.602;5.5985,1.1354,.1585;6.4927,.8093,.0094;1.7003,-1.6599,1.1094; 1.4101920 0.3180229 0.2844230 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= 5.65D-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= 533 533 533 533 533 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.905953970437 -783.942744428104 -0.036790457666 -783.942915541887 -0.000171113783 -783.943140006975 -0.000224465088 -783.943152475132 -0.000012468157 -783.943153437971 -0.000000962839 -783.943153490412 -0.000000052441 -783.943153499529 -0.000000009117 -783.943153499568 -0.000000000038 -783.943153500 9 7.814122817716e+02 -3.120617380303e+03 9.187105057414e+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. PT862S Wed Jun 28 08:44:41 2023 -24.78447 -24.77893 -24.76690 -19.33474 -19.31007 -19.29938 -19.29030 -19.28140 -19.27342 -6.99154 -1.33567 -1.29414 -1.28819 -1.23815 -1.20694 -1.18629 -1.17650 -1.17096 -1.15653 -0.75185 -0.74047 -0.73438 -0.72034 -0.70899 -0.70030 -0.69646 -0.68244 -0.66234 -0.64179 -0.62707 -0.59525 -0.58085 -0.56211 -0.55422 -0.55156 -0.54573 -0.53740 -0.52824 -0.52035 -0.51744 -0.50231 -0.49574 -0.49259 -0.48645 -0.48112 -0.46619 -0.13009 -0.12019 -0.10422 -0.09048 -0.07437 -0.06307 -0.04286 -0.03314 -0.02423 -0.02298 -0.01380 -0.00078 0.00017 0.01040 0.01540 0.02427 0.02784 0.03529 0.03892 0.04239 0.05222 0.05974 0.06147 0.06546 0.07541 0.07729 0.08267 0.08484 0.09499 0.10387 0.10799 0.11623 0.12482 0.12863 0.13699 0.13950 0.14485 0.15257 0.16105 0.16617 0.17341 0.17963 0.18412 0.18931 0.20814 0.21563 0.22399 0.23319 0.24073 0.24227 0.25724 0.26874 0.28627 0.29608 0.30501 0.31317 0.33194 0.33817 0.34685 0.34852 0.35775 0.35938 0.36633 0.37643 0.37842 0.38263 0.38684 0.39817 0.40877 0.42753 0.44926 0.46037 0.47243 0.47756 0.48198 0.49950 0.50214 0.51033 0.51236 0.53075 0.53557 0.54852 0.55448 0.56613 0.59330 0.60084 0.60338 0.60995 0.61973 0.62806 0.65161 0.67811 0.68251 0.68476 0.69614 0.71109 0.71983 0.74342 0.74924 0.76623 0.77193 0.78228 0.80190 0.81283 0.82462 0.83016 0.84230 0.85103 0.85624 0.86318 0.87083 0.88852 0.89403 0.90003 0.91323 0.92352 0.93170 0.94469 0.95489 0.96633 0.96906 0.97439 0.99752 1.00073 1.01049 1.01212 1.01408 1.02617 1.03222 1.04282 1.05028 1.05306 1.06424 1.07583 1.08227 1.09658 1.10045 1.11956 1.12006 1.13874 1.14447 1.14800 1.16200 1.17675 1.18910 1.19388 1.21585 1.22798 1.23412 1.23763 1.26081 1.26468 1.27925 1.28250 1.28865 1.29790 1.30220 1.32947 1.33247 1.34990 1.35669 1.36667 1.37065 1.37874 1.39101 1.40377 1.40506 1.41178 1.41502 1.43470 1.45194 1.47336 1.48053 1.48892 1.51599 1.52230 1.53005 1.54401 1.57075 1.58538 1.59998 1.61861 1.63561 1.65322 1.66211 1.69900 1.71069 1.72590 1.78935 1.81068 1.84038 1.84330 1.90355 1.93189 1.96934 2.04034 2.06589 2.08962 2.11681 2.12897 2.15587 2.16173 2.23872 2.33910 2.35801 2.42882 2.45223 2.51425 2.53791 2.55238 2.56384 2.57696 2.60091 2.61837 2.63707 2.64678 2.66047 2.69596 2.72422 2.73310 2.78503 2.78774 2.82704 2.89498 2.89691 2.91286 2.98102 3.02045 3.02802 3.04678 3.07144 3.08885 3.10718 3.12890 3.13585 3.14213 3.15329 3.16735 3.17859 3.18164 3.20240 3.22235 3.23419 3.24658 3.25298 3.27057 3.28729 3.29611 3.29957 3.32134 3.35820 3.37283 3.39369 3.39932 3.44152 3.49542 3.54678 3.56170 3.61473 3.62730 3.66203 3.67058 3.77859 3.79364 3.81076 3.82850 3.83005 3.85538 3.86345 3.88120 3.93340 3.93652 3.95789 3.97667 4.02861 4.06407 4.08624 4.11690 4.14829 4.17513 4.18179 4.19767 4.23021 4.38998 4.41851 4.44839 4.45630 4.48684 4.51098 4.52010 4.53608 4.55083 4.56576 4.58806 4.60102 4.61476 4.61761 4.63028 4.64063 4.65124 4.67480 4.69518 4.73217 4.76991 4.78198 4.78887 4.80456 4.82306 4.82508 4.82882 4.84382 4.86997 4.88117 4.90260 4.93369 4.96187 4.98453 4.98724 5.00023 5.01507 5.04172 5.05485 5.06636 5.07687 5.08317 5.09162 5.09882 5.10581 5.11228 5.11991 5.13760 5.15809 5.17437 5.21097 5.24638 5.26320 5.28687 5.30134 5.30965 5.31664 5.32892 5.33480 5.38617 5.39094 5.41111 5.42893 5.43501 5.44274 5.46292 5.47240 5.51548 5.54736 5.56518 5.59651 5.61005 5.64737 5.65241 5.65323 5.68072 5.70315 5.74024 5.78386 6.02535 6.24976 6.28283 6.33643 6.38224 6.41976 6.43457 6.51748 6.52118 6.52889 6.53060 6.53857 6.54503 6.56482 6.59155 6.61150 6.62415 6.65321 6.69953 6.75377 6.77785 6.78289 6.81150 6.84258 6.85269 6.86082 6.86797 6.87447 6.88189 6.89708 6.92606 6.95784 6.97050 7.04023 7.05102 7.10582 7.21256 7.23774 7.29547 7.32623 7.35467 7.56982 7.87295 7.91588 14.16679 14.17805 14.19054 14.20683 14.21100 14.23438 14.24052 14.24830 14.27782 14.27791 14.30166 14.30371 14.31526 14.32120 14.33138 14.35948 14.38189 14.44733 14.52666 14.53154 14.53572 14.54211 14.62335 14.67782 14.76380 14.80260 14.88912 14.90252 14.92707 14.95578 15.87402 19.20949 19.21903 19.22498 19.22618 19.25222 19.26480 19.26864 19.28698 19.32665 19.36561 19.42506 19.45035 19.46817 19.48623 19.51440 49.80214 49.83179 49.85206 49.87517 49.89510 49.98992 66.85469 66.93857 66.96513 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 1.200213 -0.468377 -0.483985 -0.321677 -0.825510 0.643937 0.400063 0.267993 0.259818 0.252840 -0.679739 0.571412 -0.683163 0.489154 0.576189 0.264185 -0.497774 0.249299 -0.596966 0.361188 -0.501056 0.253309 0.268648 1.00000 -0.2698 2.6163 -0.1483 2.6344 46.2839 -29.6802 -56.1666 -1.4952 5.9862 -3.9292 59.4715 -16.4925 -42.9790 -1.4952 5.9862 -3.9292 164.9660 26.2191 -8.0917 -70.2093 131.8668 0.4244 4.1899 7.4096 -4.2349 10.3742 -95.4814 -367.9177 -198.6712 153.1497 134.3786 -81.9525 -18.9093 -1.1681 -20.2172 -63.1689 -538.1629 -104.5058 20.5511 92.1615 -24.5436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9431535 RMSD=7.210e-09 Dipole=-0.3233163,0.9769901,0.1231047 Quadrupole=33.8972741,-2.912506,-30.9847682,21.326672,5.5694915,6.9397385 PG=C01[X(B1F3H13O6)] 0 0.026456551 -0.4601196116 -0.1802269739 0 0.4375384003 0.56676196 -1.0691299361 0 1.0978465157 -1.3456918471 0.0163316842 0 -0.4650197573 0.0633360874 0.9878852912 0 -1.1003172663 -1.2297800202 -0.845204004 0 -1.9985891053 -1.3475606504 -0.2389806699 0 1.8119043182 1.4071382026 -0.8679317597 0 4.4044530282 -0.7527544821 0.5300680139 0 3.1234574639 4.7080801753 0.3996604944 0 -5.938369247 -0.40167417 -0.7915561901 0 2.7250368894 1.6939401337 -0.6054157729 0 2.7070746839 2.548627718 -0.0657308629 0 -3.0615536431 -1.480313674 0.5694356414 0 -3.9783253143 -1.3256967334 0.2318532784 0 3.1657492565 0.9020809577 -0.0948627186 0 -2.9567506411 -1.0230202821 1.4119961546 0 2.7267846152 3.889607786 0.7185135636 0 2.3789784608 4.0535743219 1.6019808074 0 3.5580261034 -0.3053539623 0.6390487748 0 2.8468442091 -0.9669369642 0.5873818254 0 -5.542672214 -1.1519186955 -0.3355261288 0 -6.2289882864 -1.8220639247 -0.2462019622 0 -0.8279585759 -2.0521106424 -1.2711262585