Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF114 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0238,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0844,2.5587;-.433,.582,-2.3882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141966/Gau-18168.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141966/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF114 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4456 1.3967 1.3938 1.4452 1.5756 1.5055 0.964 1.027 0.998 0.9682 0.9645 0.9655 0.9707 1.0957 1.0232 1.0237 1.527 1.3435 1.5263 0.9645 0.967 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 10 10 16 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 14 18 18 15 20 20 16 22 22 108.0231 107.0763 110.3951 110.1808 108.4523 112.6194 116.1665 122.6953 113.6125 111.3208 106.9763 106.1103 108.3626 108.4308 107.2569 108.5367 108.347 104.5279 108.0079 106.6117 104.9199 108.637 104.914 104.4098 107.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 13 5 2 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6717 179.9893 177.9709 177.4771 178.4744 181.8165 180.0452 177.4619 180.3345 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 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -70.328 48.3224 171.2423 81.7013 -57.0727 -36.4656 -175.2397 -158.6749 62.5511 -86.6938 27.1056 120.3232 3.9226 -99.5986 144.0008 13.8386 -98.6036 128.4787 16.0365 144.1325 31.4465 -99.6547 147.6593 6.1704 116.6344 -110.4183 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 658.1575494654 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= 2.74D-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) 0.00080 0.00159 0.00256 0.00421 0.00487 0.00732 0.01859 0.02003 0.02306 0.02420 0.02623 0.02673 0.02853 0.03055 0.03888 0.03994 0.04502 0.04887 0.05060 0.05529 0.06006 0.06703 0.07049 0.07548 0.07881 0.09101 0.09519 0.10276 0.10630 0.11435 0.11555 0.12348 0.12858 0.13240 0.14007 0.15012 0.15552 0.16087 0.16147 0.16178 0.16581 0.17612 0.21879 0.25794 0.32052 0.32940 0.36791 0.40174 0.41067 0.43271 0.44626 0.45914 0.48230 0.53248 0.53472 0.54103 0.54145 0.54452 0.54532 0.54657 0.56249 0.63993 0.86879 -3.60097464e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.73493 2.71118 2.65102 2.71744 3.14331 2.90581 1.82489 1.93656 1.87469 1.84392 1.82707 1.83645 1.83656 2.05998 1.92170 1.92330 2.96256 2.58593 2.98037 1.82737 1.82946 1.82679 1.86801 1.87764 1.94486 1.90074 1.88827 1.98078 2.01749 2.04425 1.96023 1.94848 1.88033 1.83398 1.91160 1.89759 1.83741 1.89564 1.95122 1.83563 1.93659 1.80890 1.84992 1.93814 1.73634 1.83966 1.94156 3.03730 2.86269 3.12113 3.04251 2.96529 3.13991 3.10779 3.14434 3.05119 3.14603 -1.18070 0.85966 3.04131 1.16724 -1.12190 -0.88171 3.11233 -2.99311 1.00093 -1.43416 0.55209 2.29224 0.28535 -1.69730 2.57900 -0.05603 -2.02939 1.95265 -0.02071 2.26010 0.21146 -2.03589 2.19865 0.21388 2.12749 -1.78560 0.12800 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00005 0.00006 0.00001 -0.00008 0.00003 0.00010 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00001 0.00004 -0.00001 -0.00029 -0.00021 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00008 0.00003 0.00001 0.00006 0.00010 -0.00001 0.00004 0.00001 -0.00000 0.00004 0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00017 0.00001 0.00001 -0.00014 0.00005 -0.00005 0.00000 -0.00006 -0.00016 -0.00002 -0.00014 0.00003 -0.00004 0.00009 -0.00003 -0.00003 -0.00014 -0.00023 -0.00019 0.00019 0.00002 0.00017 0.00001 0.00023 0.00007 -0.00012 -0.00007 0.00035 0.00039 0.00049 0.00053 0.00026 0.00015 0.00029 0.00018 -0.00037 -0.00041 -0.00043 -0.00048 -0.00011 -0.00016 -0.00007 -0.00011 0.00001 0.00001 0.00001 -0.00004 0.00011 -0.00012 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00004 -0.00010 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00012 -0.00000 0.00008 0.00002 -0.00001 0.00003 0.00004 -0.00005 0.00005 -0.00002 -0.00005 -0.00001 -0.00003 0.00010 0.00002 -0.00005 -0.00002 0.00001 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00006 -0.00001 0.00009 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00006 -0.00005 0.00005 -0.00006 0.00006 -0.00005 -0.00008 -0.00001 -0.00035 -0.00033 -0.00021 -0.00018 0.00020 0.00014 0.00022 0.00016 -0.00013 -0.00008 -0.00008 -0.00003 -0.00014 -0.00013 -0.00010 -0.00009 -0.00003 0.00008 0.00002 -0.00012 0.00013 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00014 0.00000 0.00004 -0.00005 -0.00039 -0.00023 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00009 0.00002 0.00004 -0.00006 0.00010 0.00008 0.00006 -0.00000 0.00003 0.00008 -0.00004 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00027 0.00004 -0.00004 -0.00016 0.00006 0.00002 0.00002 -0.00006 -0.00018 -0.00000 -0.00015 -0.00002 -0.00006 0.00018 -0.00002 -0.00000 -0.00017 -0.00028 -0.00021 0.00024 -0.00003 0.00022 -0.00005 0.00030 0.00002 -0.00019 -0.00008 -0.00000 0.00006 0.00028 0.00034 0.00046 0.00028 0.00051 0.00034 -0.00049 -0.00049 -0.00051 -0.00051 -0.00026 -0.00029 -0.00017 -0.00020 2.73490 2.71126 2.65104 2.71733 3.14344 2.90579 1.82490 1.93657 1.87467 1.84389 1.82707 1.83645 1.83654 2.06012 1.92170 1.92335 2.96251 2.58554 2.98014 1.82737 1.82946 1.82677 1.86800 1.87765 1.94489 1.90065 1.88829 1.98082 2.01743 2.04435 1.96031 1.94855 1.88033 1.83401 1.91168 1.89755 1.83742 1.89560 1.95120 1.83561 1.93656 1.80917 1.84995 1.93810 1.73618 1.83971 1.94158 3.03731 2.86263 3.12095 3.04251 2.96514 3.13989 3.10774 3.14452 3.05117 3.14602 -1.18087 0.85938 3.04110 1.16749 -1.12193 -0.88149 3.11228 -2.99282 1.00095 -1.43436 0.55201 2.29224 0.28541 -1.69701 2.57934 -0.05558 -2.02911 1.95316 -0.02038 2.25961 0.21098 -2.03641 2.19815 0.21362 2.12720 -1.78577 0.12780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.000948 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.800512e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4473 1.4347 1.4029 1.438 1.6634 1.5377 0.9657 1.0248 0.992 0.9758 0.9668 0.9718 0.9719 1.0901 1.0169 1.0178 1.5677 1.3684 1.5771 0.967 0.9681 0.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 15 10 10 16 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 14 18 18 15 20 20 16 22 22 107.0289 107.5811 111.4321 108.9044 108.1897 113.4905 115.5937 117.1272 112.3129 111.6399 107.7349 105.0793 109.5267 108.7239 105.2758 108.6124 111.7967 105.1739 110.9585 103.6424 105.9924 111.0472 99.4847 105.4046 111.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 11 13 5 2 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 8 22 1 1 10 8 22 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0201 178.8273 174.3229 169.8989 179.9034 178.0633 180.1571 174.8202 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 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -67.6491 49.2549 174.2543 66.878 -64.2803 -50.5181 178.3235 -171.4926 57.349 -82.1716 31.6327 131.3358 16.3496 -97.248 147.7658 -3.2104 -116.2757 111.8785 -1.1868 129.4943 12.116 -116.6481 125.9736 12.2544 121.896 -102.3076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0198520944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0237,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0845,2.5586;-.433,.582,-2.3882; 0.000000 1.445563 0.000000 1.396696 2.299952 0.000000 1.393826 2.283794 2.288385 0.000000 1.445233 2.373705 2.305920 2.362406 0.000000 2.589585 3.252006 2.820217 3.755947 1.505525 0.000000 2.565339 1.575603 3.019449 2.787489 3.822599 4.749497 0.000000 3.265499 3.527578 2.481531 3.292757 4.597327 5.285786 2.956919 0.000000 6.008344 6.887973 5.837945 6.916975 4.845853 3.651986 8.333076 8.177965 0.000000 3.561713 3.805719 2.606228 4.802162 3.755981 3.062631 4.599561 4.110966 5.204498 0.000000 3.404168 2.566902 3.662437 3.385520 4.742407 5.682738 0.998044 2.851062 9.217084 5.223377 0.000000 3.785536 3.020096 4.266796 3.445441 5.079727 6.189475 1.582405 3.452114 9.749843 6.071294 0.970669 0.000000 3.521846 4.067975 3.495142 4.738250 2.532209 1.027046 5.526288 5.910985 2.996821 2.935316 6.442683 7.027752 0.000000 4.091154 4.870965 3.969449 5.158530 3.009653 1.663237 6.312983 6.386867 2.046705 3.490736 7.207078 7.763990 1.023241 0.000000 3.397607 2.975878 3.305058 3.283227 4.830611 5.740880 1.674346 1.867068 9.098086 4.982751 1.095660 1.677126 6.478774 7.145801 0.000000 3.602388 4.043664 3.230755 4.906037 2.988715 1.651246 5.345333 5.468248 3.490515 2.005057 6.192437 6.886578 1.023710 1.661636 6.150528 0.000000 5.206403 6.191788 4.994038 6.059869 4.111707 3.035917 7.593103 7.309518 0.964477 4.626674 8.450800 8.968644 2.550212 1.526971 8.278209 3.034946 0.000000 5.196178 6.272199 5.166965 5.874099 4.012823 3.215319 7.689804 7.491555 1.525480 5.247901 8.555072 8.979970 2.992587 2.042644 8.399773 3.655311 0.964462 0.000000 3.800750 3.823216 3.279511 3.618053 5.213408 6.029658 2.860035 0.968162 9.069770 4.934991 2.438170 2.916086 6.706588 7.236025 1.343469 6.293617 8.202487 8.348561 0.000000 4.030380 4.249176 3.642155 3.514447 5.417140 6.381920 3.336986 1.534480 9.344010 5.607880 2.910602 3.106551 7.129998 7.579098 1.889566 6.813466 8.438464 8.487480 0.967046 0.000000 4.153323 4.406332 3.357187 5.454116 4.031330 2.995901 5.368659 5.062593 4.598969 0.965518 6.058705 6.889507 2.549373 3.046217 5.893836 1.526267 4.161842 4.893802 5.892410 6.548697 0.000000 4.735484 5.178197 3.779037 5.945906 4.586250 3.521324 6.094143 5.367220 4.406689 1.525502 6.733527 7.565234 2.990706 3.186528 6.441830 2.034354 3.981391 4.786982 6.254834 6.863827 0.964991 0.000000 2.033214 2.601481 3.168004 2.644338 0.963957 2.061831 4.057981 5.296324 5.217920 4.588107 5.001238 5.202432 3.029505 3.513221 5.256872 3.650698 4.578814 4.356784 5.804545 5.961714 4.800384 5.412844 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:-.5325,-.8168,-.0126;-1.2139,-.5195,-1.2523;-.3585,.3817,.6831;-1.3562,-1.6775,.7109;.7695,-1.3853,-.2773;1.9732,-.5428,-.6062;-2.7261,-.0942,-1.1294;-2.5237,1.3073,1.4664;5.4313,-.355,.5527;1.0629,2.3591,-.2455;-3.6512,.2102,-.9113;-4.2102,-.5828,-.879;2.7886,.0505,-.8009;3.5006,-.1346,-.0898;-3.6009,.6384,.0959;2.4843,1.0238,-.7112;4.5639,-.4102,.9709;4.4837,-1.3327,1.2409;-3.4728,1.1947,1.3121;-3.7588,.5533,1.977;1.9669,2.4529,-.5715;2.4449,2.8615,.1605;.7402,-2.1815,-.8199; 1.3336838 0.3964085 0.3638690 -24.65719 -24.64495 -24.64205 -19.20163 -19.17364 -19.17299 -19.15491 -19.15452 -19.12693 -6.85606 -1.20740 -1.16458 -1.15806 -1.10377 -1.08084 -1.06025 -1.04524 -1.03892 -1.01305 -0.60374 -0.59398 -0.57981 -0.57845 -0.57292 -0.56904 -0.55421 -0.55347 -0.53575 -0.50826 -0.50193 -0.45808 -0.44850 -0.43503 -0.42594 -0.42326 -0.42089 -0.41645 -0.40266 -0.39630 -0.38961 -0.37461 -0.36577 -0.36431 -0.35396 -0.34738 -0.32956 -0.01094 0.00743 0.01870 0.02960 0.04540 0.06400 0.08170 0.09171 0.10963 0.11262 0.11437 0.12693 0.13020 0.13800 0.14195 0.14854 0.15212 0.15801 0.16214 0.17035 0.17102 0.17759 0.18442 0.19272 0.20644 0.20667 0.21606 0.21667 0.22129 0.22705 0.22903 0.23776 0.25429 0.25791 0.26645 0.27287 0.28014 0.29079 0.29678 0.29824 0.30977 0.31268 0.32138 0.32904 0.33838 0.34718 0.35848 0.36703 0.37231 0.40011 0.41455 0.43195 0.43780 0.44941 0.46969 0.48101 0.48460 0.48872 0.49627 0.50438 0.51243 0.51669 0.52837 0.54499 0.54995 0.55753 0.57926 0.60119 0.60528 0.62007 0.64659 0.64987 0.66916 0.75149 0.87555 0.91492 0.91800 0.93109 0.93654 0.95125 0.95735 0.96840 0.98009 0.99344 0.99647 0.99763 1.00859 1.02215 1.02806 1.05586 1.08161 1.09750 1.11074 1.11951 1.14611 1.18335 1.22698 1.23291 1.24808 1.26572 1.27592 1.28445 1.31592 1.33104 1.34390 1.36001 1.36511 1.37619 1.38751 1.40611 1.41858 1.42324 1.42932 1.43111 1.44908 1.46081 1.46919 1.47856 1.49253 1.51468 1.53278 1.54567 1.57631 1.59747 1.60613 1.61665 1.63832 1.66302 1.67326 1.70594 1.72765 1.77084 1.78386 1.80888 1.84514 1.88426 1.90484 1.92230 1.95168 1.96399 1.96976 1.98624 2.02506 2.03279 2.04304 2.07152 2.09486 2.12318 2.19233 2.22158 2.26944 2.27415 2.32837 2.33904 2.34992 2.41606 2.48618 2.56002 2.58784 2.59264 2.60814 2.61838 2.62444 2.63198 2.68808 2.70287 2.77806 2.79200 2.81963 2.83118 3.08833 3.10133 3.10603 3.13484 3.14267 3.15737 3.18001 3.22372 3.22612 3.24803 3.26160 3.27419 3.29066 3.29314 3.29581 3.30680 3.45408 3.50059 3.52489 3.62673 3.64562 3.69097 3.74732 3.77414 3.79230 3.79965 3.82892 3.83266 3.84506 3.85051 3.85410 3.86421 3.86994 3.87664 3.89098 3.91589 3.92079 3.97135 4.04281 4.09467 4.22969 4.25214 4.37842 4.64272 4.66121 4.93903 4.94591 4.96075 5.01758 5.10200 5.11318 5.28424 5.32838 5.34604 5.39546 5.54372 5.56512 5.58266 5.58736 5.62040 5.76536 5.79154 5.82580 6.28457 6.30152 6.37852 6.41210 6.43141 6.48257 6.52587 6.56921 6.61210 14.55622 49.83413 49.84036 49.86624 49.87096 49.90519 49.93734 66.82896 66.84218 66.84524 1-A. 1.3520 0.3020 2.2111 2.6092 29.7715 -48.6374 -58.6383 -2.3191 0.7370 8.4588 55.6062 -22.8027 -32.8035 -2.3191 0.7370 8.4588 81.0833 6.5112 19.3153 42.0737 -63.8762 38.8366 -30.7931 -6.3428 5.2485 -9.9162 -481.8366 -490.8198 -296.7609 -29.1860 56.0259 18.7314 60.6127 -47.5960 11.8331 -420.6588 -416.0469 -148.9820 -7.6483 60.7126 -21.4364 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:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; 0.000000 1.447262 0.000000 1.434695 2.317126 0.000000 1.402857 2.299805 2.308795 0.000000 1.438009 2.383979 2.326859 2.375726 0.000000 2.539454 3.059067 2.837461 3.780464 1.537687 0.000000 2.634619 1.663366 3.042102 2.850585 3.909103 4.638692 0.000000 2.814325 3.177701 1.867886 3.007962 4.069645 4.662164 2.833489 0.000000 6.077741 6.732677 5.951160 7.161530 4.920281 3.689360 8.259553 7.685685 0.000000 2.957042 3.188856 1.947119 4.156979 3.347298 2.854423 3.924511 2.901319 5.313356 0.000000 3.427532 2.630938 3.577764 3.440040 4.785488 5.517867 0.992045 2.805238 9.080355 4.415231 0.000000 3.845084 3.144540 4.187304 3.514241 5.193955 6.116087 1.586206 3.385657 9.741499 5.267975 0.971865 0.000000 3.422728 3.756182 3.452941 4.731617 2.559124 1.024781 5.262602 5.190007 3.079758 2.851655 6.107729 6.797700 0.000000 4.074269 4.636021 3.984198 5.282182 3.060368 1.659327 6.140764 5.748925 2.125595 3.404934 6.963288 7.637411 1.016922 0.000000 3.323679 2.935697 3.080287 3.314170 4.743235 5.457572 1.653826 1.858638 8.867709 3.979662 1.090096 1.685541 6.029653 6.792175 0.000000 3.400314 3.637380 3.073431 4.768715 2.939596 1.623457 4.943942 4.623782 3.625293 1.984168 5.692373 6.473118 1.017769 1.652467 5.522355 0.000000 5.309724 6.077619 5.093199 6.363409 4.221689 3.075605 7.560371 6.809887 0.966844 4.564700 8.348575 9.001135 2.584508 1.567718 8.070464 3.054872 0.000000 5.302261 6.229888 5.193614 6.190945 4.126542 3.276295 7.733152 6.938598 1.536007 5.015255 8.530382 9.104081 3.070317 2.115973 8.237613 3.650225 0.967001 0.000000 3.553897 3.640090 2.791211 3.577852 4.899652 5.521624 2.822345 0.975758 8.613485 3.639189 2.453060 2.971947 6.033488 6.648129 1.368417 5.429329 7.751506 7.904307 0.000000 4.008629 4.277707 3.321981 3.711201 5.347183 6.131610 3.427135 1.552372 9.176399 4.423589 2.980096 3.226990 6.718516 7.268029 1.939422 6.175095 8.279179 8.339957 0.968111 0.000000 3.678417 3.752657 2.853185 4.974685 3.811335 2.929078 4.589250 3.843072 4.897332 0.971806 5.117577 6.006899 2.585303 3.111683 4.785263 1.577146 4.266518 4.879661 4.521990 5.343783 0.000000 4.393655 4.634665 3.377118 5.618391 4.475547 3.550003 5.398300 4.220455 4.840012 1.542075 5.844619 6.736584 3.103804 3.357578 5.382017 2.127607 4.201673 4.856222 4.901172 5.662415 0.966694 0.000000 2.013676 2.648310 3.188107 2.607844 0.965692 2.095768 4.181523 4.808864 5.277470 4.229054 5.105842 5.390778 3.077773 3.574000 5.230982 3.635328 4.694330 4.520133 5.566316 5.975724 4.632321 5.346525 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:-.4961,-.9675,.1261;-1.0608,-.6999,-1.1793;-.3983,.2912,.8076;-1.3981,-1.7899,.8175;.8251,-1.5258,.0227;1.9293,-.6147,-.5388;-2.6444,-.191,-1.1866;-2.0128,1.1237,1.2426;5.5068,-.0164,.1356;.5181,1.8073,-.0003;-3.5014,.2606,-.9729;-4.1761,-.4279,-.8491;2.6029,.0751,-.8861;3.4252,.0582,-.288;-3.3244,.7716,-.0264;2.1425,.9765,-.78;4.6871,.0629,.6422;4.6818,-.7001,1.2362;-2.9286,1.4312,1.1054;-3.4297,1.1296,1.8768;1.2055,2.2235,-.5468;1.6284,2.8771,.0264;.825,-2.391,-.4062; 1.3480621 0.4435397 0.3966782 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= 305 305 305 305 305 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= 2.38D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 5.31913049e-01 1.18813129e-01 8.69896272e-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 -0.006700420 0.004050584 -0.002787053 -0.003345384 -0.005508193 -0.001550808 -0.000245610 0.000677564 0.009219285 0.009126713 0.000851898 -0.003473639 -0.001192925 0.001415997 -0.001600030 0.000772217 -0.000065920 0.000533216 0.000836915 -0.001143474 0.000517038 -0.002311255 0.001720035 0.000389386 -0.003094808 0.001129812 0.000334684 0.002987393 -0.001698763 -0.000460923 -0.000111620 -0.000025153 -0.000728375 0.000430735 -0.001074513 -0.000474725 -0.001044105 -0.000010646 0.000118788 -0.000079381 -0.002692070 -0.000199413 -0.000487058 -0.001551981 -0.000962640 -0.000132565 0.001016612 -0.002457147 0.000236051 0.000386952 0.001465190 0.002462133 0.001544920 -0.001849965 0.000419106 0.000475273 0.001461830 0.002276756 0.000574172 -0.000025973 -0.000742304 -0.001180672 0.000987893 -0.001106718 0.001738374 0.002143518 0.001046133 -0.000630806 -0.000600138 0.009219285 0.002384306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015795012557 -784.015795724690 -0.000000712133 -784.015795723917 0.000000000773 -784.015795733972 -0.000000010055 -784.015795734093 -0.000000000121 -784.015795734084 0.000000000009 -784.015795734 6 7.814003476431e+02 -3.193546537139e+03 9.542798380890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT23758.500S Wed Jun 28 21:50:46 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 0.988934 -0.467199 -0.449014 -0.437007 -0.817286 0.536442 0.392459 0.346940 0.343410 0.336454 -0.546848 0.369754 -0.738623 0.534032 0.580620 0.528617 -0.642517 0.339530 -0.576131 0.336787 -0.612404 0.326379 0.326672 1.00000 -24.66087 -24.65782 -24.64640 -19.20773 -19.18256 -19.16623 -19.15319 -19.14798 -19.13244 -6.86633 -1.20969 -1.16916 -1.16165 -1.10763 -1.08740 -1.05279 -1.03972 -1.03394 -1.01871 -0.60750 -0.59520 -0.58667 -0.58436 -0.57623 -0.56442 -0.55271 -0.55146 -0.53626 -0.50958 -0.50673 -0.45564 -0.44900 -0.43677 -0.43107 -0.42559 -0.41779 -0.41759 -0.40676 -0.40151 -0.39747 -0.38089 -0.37015 -0.36196 -0.35193 -0.34418 -0.33455 -0.01007 0.00929 0.02033 0.03172 0.04415 0.06909 0.08331 0.09234 0.10490 0.11514 0.11648 0.12406 0.13434 0.13818 0.14032 0.14805 0.15334 0.15843 0.16592 0.17157 0.17415 0.18010 0.19452 0.19931 0.20480 0.21151 0.21603 0.21788 0.22220 0.23181 0.24130 0.24580 0.25319 0.25941 0.26605 0.27086 0.27472 0.27936 0.28633 0.29566 0.30169 0.31427 0.32078 0.32820 0.33738 0.34241 0.35702 0.36348 0.38499 0.40221 0.41688 0.43396 0.45363 0.46223 0.47593 0.47983 0.48569 0.49011 0.49872 0.50421 0.51304 0.51566 0.52168 0.53663 0.54317 0.55351 0.56750 0.60333 0.62269 0.63164 0.65469 0.66093 0.66556 0.74804 0.87482 0.91262 0.92664 0.93674 0.94385 0.95124 0.96236 0.97200 0.98836 0.99639 1.00780 1.01128 1.02791 1.03042 1.04115 1.07180 1.07464 1.10340 1.11971 1.14833 1.15194 1.19534 1.21981 1.22248 1.24012 1.25506 1.27605 1.30031 1.30998 1.31625 1.34515 1.35992 1.36408 1.37091 1.37936 1.39121 1.40572 1.42089 1.42943 1.43497 1.43807 1.45437 1.45967 1.46603 1.49051 1.50213 1.53339 1.56896 1.57416 1.58299 1.59433 1.61438 1.64990 1.65116 1.67415 1.71266 1.75089 1.77347 1.78071 1.81588 1.83605 1.87165 1.90246 1.91590 1.96331 1.97708 1.98384 2.00603 2.03546 2.05938 2.07262 2.09026 2.14552 2.17647 2.18752 2.21495 2.24736 2.26445 2.28656 2.37072 2.38193 2.40042 2.49247 2.55554 2.56493 2.60087 2.60881 2.62385 2.64077 2.66980 2.68496 2.71213 2.76891 2.78248 2.80894 2.81083 3.09513 3.10061 3.10584 3.11696 3.13364 3.15940 3.18449 3.19894 3.21094 3.24186 3.25898 3.26779 3.28381 3.29507 3.31632 3.32569 3.46684 3.48983 3.52739 3.63665 3.67115 3.67451 3.75732 3.76948 3.79892 3.80412 3.82663 3.82795 3.83907 3.84399 3.85133 3.85882 3.87045 3.87747 3.88078 3.90822 3.92144 3.94908 3.97264 4.08183 4.20027 4.22151 4.35198 4.63870 4.65035 4.94519 4.95003 4.96344 5.02471 5.10374 5.10728 5.28490 5.32265 5.35227 5.37890 5.53382 5.58084 5.58211 5.60455 5.61395 5.70480 5.74337 5.77489 6.29182 6.32082 6.37743 6.42234 6.43630 6.51039 6.58126 6.59429 6.61584 14.52777 49.82236 49.83552 49.86717 49.86978 49.89422 49.93726 66.82102 66.83805 66.84216 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 0.959800 -0.464718 -0.466685 -0.416567 -0.758355 0.504386 0.383063 0.350953 0.344309 0.334911 -0.497479 0.371638 -0.694504 0.542454 0.568398 0.510150 -0.652902 0.338837 -0.622959 0.346161 -0.639858 0.330113 0.328855 1.00000 5.37785980e-01 1.43227584e-01 7.25968520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3669 0.3640 1.8452 2.3250 29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422 57.1391 -25.5453 -31.5938 -4.5021 0.1291 8.8422 73.4968 2.3650 20.6397 33.3882 -40.8181 22.6514 -19.9649 0.2203 0.5125 -20.9407 -154.6846 -494.4228 -268.0461 -103.1548 13.4777 38.4228 49.2743 -23.8669 18.0309 -438.1037 -335.2850 -153.2062 4.1247 18.0325 -29.5130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0157957 3.854E-9 1.339E-5 7.7503601,7.2490095,-14.9993696,-34.3015501,7.9907535,-1.9358647 C01 [X(B1F3H13O6)] 0.0450978 0.8589938 0.3112137 -0.000008544 0.000021508 -0.000007387 -0.000008092 0.000004041 -0.000012830 0.000000828 0.000005752 0.000022391 0.000025927 0.000004820 0.000015759 0.000012575 -0.000021188 0.000009141 0.000025431 0.000007856 -0.000024480 0.000019104 -0.000006532 0.000006609 -0.000009726 -0.000001899 0.000025861 -0.000005410 -0.000005502 -0.000020181 -0.000014690 -0.000008671 -0.000012312 0.000004369 0.000001963 -0.000003849 0.000003677 0.000002645 0.000008927 -0.000002981 -0.000016874 -0.000007014 0.000004776 0.000007816 -0.000017438 0.000007878 0.000016489 0.000040145 -0.000008710 -0.000006960 -0.000007993 -0.000002404 -0.000003519 -0.000002840 0.000006222 0.000001016 -0.000009377 -0.000026060 -0.000004223 -0.000008836 -0.000006688 -0.000004992 0.000022013 -0.000014251 0.000005499 -0.000009296 -0.000019571 -0.000013868 -0.000007993 0.000016341 0.000014825 0.000000979 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:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF114 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; Optimization basicity/ CONF114 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF114/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 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4473 1.4347 1.4029 1.438 1.6634 1.5377 0.9657 1.0248 0.992 0.9758 0.9668 0.9718 0.9719 1.0901 1.0169 1.0178 1.5677 1.3684 1.5771 0.967 0.9681 0.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 15 10 10 16 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 14 18 18 15 20 20 16 22 22 107.0289 107.5811 111.4321 108.9044 108.1897 113.4905 115.5937 117.1272 112.3129 111.6399 107.7349 105.0793 109.5267 108.7239 105.2758 108.6124 111.7967 105.1739 110.9585 103.6424 105.9924 111.0472 99.4847 105.4046 111.2432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 11 13 5 2 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.0242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0201 178.8273 174.3229 169.8989 179.9034 178.0633 180.1571 174.8202 180.254 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 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -67.6491 49.2549 174.2543 66.878 -64.2803 -50.5181 178.3235 -171.4926 57.349 -82.1716 31.6327 131.3358 16.3496 -97.248 147.7658 -3.2104 -116.2757 111.8785 -1.1868 129.4943 12.116 -116.6481 125.9736 12.2544 121.896 -102.3076 7.334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00203 0.00240 0.00294 0.00442 0.00505 0.00866 0.01140 0.01311 0.01484 0.01620 0.01768 0.01840 0.01970 0.02337 0.02658 0.02837 0.02986 0.03062 0.03229 0.03361 0.03478 0.03590 0.03854 0.03933 0.04075 0.05350 0.05548 0.05975 0.06513 0.07103 0.07488 0.07673 0.08429 0.08524 0.08640 0.08930 0.09142 0.10330 0.11834 0.14047 0.17322 0.19884 0.23870 0.25522 0.28646 0.30344 0.35020 0.37112 0.38395 0.38860 0.43092 0.47608 0.49527 0.50582 0.51819 0.52114 0.52224 0.52339 0.52586 0.60808 0.96780 Angle between quadratic step and forces= 52.50 degrees. 1 2 0.00073129 0.00000026 0.00000017 0.00000001 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 2.73493 2.71118 2.65102 2.71744 3.14331 2.90581 1.82489 1.93656 1.87469 1.84392 1.82707 1.83645 1.83656 2.05998 1.92170 1.92330 2.96256 2.58593 2.98037 1.82737 1.82946 1.82679 1.86801 1.87764 1.94486 1.90074 1.88827 1.98078 2.01749 2.04425 1.96023 1.94848 1.88033 1.83398 1.91160 1.89759 1.83741 1.89564 1.95122 1.83563 1.93659 1.80890 1.84992 1.93814 1.73634 1.83966 1.94156 3.03730 2.86269 3.12113 3.04251 2.96529 3.13991 3.10779 3.14434 3.05119 3.14603 -1.18070 0.85966 3.04131 1.16724 -1.12190 -0.88171 3.11233 -2.99311 1.00093 -1.43416 0.55209 2.29224 0.28535 -1.69730 2.57900 -0.05603 -2.02939 1.95265 -0.02071 2.26010 0.21146 -2.03589 2.19865 0.21388 2.12749 -1.78560 0.12800 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00015 0.00006 -0.00005 0.00164 -0.00058 -0.00001 0.00015 -0.00017 0.00002 0.00001 -0.00000 -0.00003 0.00108 0.00002 -0.00002 0.00002 -0.00226 0.00005 0.00002 0.00002 -0.00000 0.00007 0.00005 0.00001 -0.00009 -0.00006 0.00003 -0.00023 0.00013 0.00016 0.00013 -0.00010 -0.00002 0.00017 -0.00008 0.00011 -0.00007 -0.00034 -0.00001 -0.00013 0.00057 0.00014 -0.00017 -0.00018 0.00004 0.00049 0.00010 -0.00049 -0.00004 0.00029 -0.00016 0.00000 -0.00000 0.00025 0.00020 0.00001 -0.00020 -0.00024 -0.00017 0.00041 -0.00007 0.00036 -0.00013 0.00050 0.00002 0.00004 0.00007 -0.00044 -0.00042 0.00005 0.00007 0.00034 -0.00009 0.00033 -0.00010 -0.00044 -0.00014 -0.00033 -0.00002 -0.00027 -0.00021 -0.00017 -0.00012 -0.00012 0.00015 0.00006 -0.00005 0.00164 -0.00058 -0.00001 0.00015 -0.00017 0.00002 0.00001 -0.00000 -0.00003 0.00108 0.00002 -0.00002 0.00002 -0.00226 0.00005 0.00002 0.00002 -0.00000 0.00007 0.00005 0.00001 -0.00009 -0.00006 0.00003 -0.00023 0.00013 0.00016 0.00013 -0.00010 -0.00002 0.00017 -0.00008 0.00011 -0.00007 -0.00034 -0.00001 -0.00013 0.00057 0.00014 -0.00017 -0.00018 0.00004 0.00049 0.00010 -0.00049 -0.00004 0.00029 -0.00016 0.00000 -0.00000 0.00025 0.00020 0.00001 -0.00020 -0.00024 -0.00017 0.00041 -0.00007 0.00036 -0.00013 0.00050 0.00002 0.00004 0.00007 -0.00044 -0.00042 0.00005 0.00007 0.00034 -0.00009 0.00033 -0.00010 -0.00044 -0.00014 -0.00033 -0.00002 -0.00027 -0.00021 -0.00017 -0.00012 2.73481 2.71133 2.65107 2.71740 3.14494 2.90522 1.82489 1.93671 1.87452 1.84394 1.82708 1.83644 1.83653 2.06106 1.92172 1.92329 2.96258 2.58367 2.98042 1.82738 1.82949 1.82678 1.86808 1.87769 1.94487 1.90065 1.88820 1.98081 2.01726 2.04438 1.96039 1.94861 1.88023 1.83396 1.91177 1.89751 1.83752 1.89558 1.95088 1.83562 1.93646 1.80947 1.85005 1.93797 1.73616 1.83970 1.94205 3.03740 2.86220 3.12109 3.04280 2.96514 3.13991 3.10779 3.14458 3.05139 3.14603 -1.18090 0.85942 3.04114 1.16766 -1.12198 -0.88135 3.11221 -2.99261 1.00095 -1.43412 0.55217 2.29180 0.28494 -1.69725 2.57907 -0.05569 -2.02949 1.95298 -0.02082 2.25966 0.21133 -2.03622 2.19863 0.21361 2.12727 -1.78578 0.12788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001827 0.000731 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.779863e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.8599584931 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) -0.0211000580 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.447262 0.000000 1.434695 2.317126 0.000000 1.402857 2.299805 2.308795 0.000000 1.438009 2.383979 2.326859 2.375726 0.000000 2.539454 3.059067 2.837461 3.780464 1.537687 0.000000 2.634619 1.663366 3.042102 2.850585 3.909103 4.638692 0.000000 2.814325 3.177701 1.867886 3.007962 4.069645 4.662164 2.833489 0.000000 6.077741 6.732677 5.951160 7.161530 4.920281 3.689360 8.259553 7.685685 0.000000 2.957042 3.188856 1.947119 4.156979 3.347298 2.854423 3.924511 2.901319 5.313356 0.000000 3.427532 2.630938 3.577764 3.440040 4.785488 5.517867 0.992045 2.805238 9.080355 4.415231 0.000000 3.845084 3.144540 4.187304 3.514241 5.193955 6.116087 1.586206 3.385657 9.741499 5.267975 0.971865 0.000000 3.422728 3.756182 3.452941 4.731617 2.559124 1.024781 5.262602 5.190007 3.079758 2.851655 6.107729 6.797700 0.000000 4.074269 4.636021 3.984198 5.282182 3.060368 1.659327 6.140764 5.748925 2.125595 3.404934 6.963288 7.637411 1.016922 0.000000 3.323679 2.935697 3.080287 3.314170 4.743235 5.457572 1.653826 1.858638 8.867709 3.979662 1.090096 1.685541 6.029653 6.792175 0.000000 3.400314 3.637380 3.073431 4.768715 2.939596 1.623457 4.943942 4.623782 3.625293 1.984168 5.692373 6.473118 1.017769 1.652467 5.522355 0.000000 5.309724 6.077619 5.093199 6.363409 4.221689 3.075605 7.560371 6.809887 0.966844 4.564700 8.348575 9.001135 2.584508 1.567718 8.070464 3.054872 0.000000 5.302261 6.229888 5.193614 6.190945 4.126542 3.276295 7.733152 6.938598 1.536007 5.015255 8.530382 9.104081 3.070317 2.115973 8.237613 3.650225 0.967001 0.000000 3.553897 3.640090 2.791211 3.577852 4.899652 5.521624 2.822345 0.975758 8.613485 3.639189 2.453060 2.971947 6.033488 6.648129 1.368417 5.429329 7.751506 7.904307 0.000000 4.008629 4.277707 3.321981 3.711201 5.347183 6.131610 3.427135 1.552372 9.176399 4.423589 2.980096 3.226990 6.718516 7.268029 1.939422 6.175095 8.279179 8.339957 0.968111 0.000000 3.678417 3.752657 2.853185 4.974685 3.811335 2.929078 4.589250 3.843072 4.897332 0.971806 5.117577 6.006899 2.585303 3.111683 4.785263 1.577146 4.266518 4.879661 4.521990 5.343783 0.000000 4.393655 4.634665 3.377118 5.618391 4.475547 3.550003 5.398300 4.220455 4.840012 1.542075 5.844619 6.736584 3.103804 3.357578 5.382017 2.127607 4.201673 4.856222 4.901172 5.662415 0.966694 0.000000 2.013676 2.648310 3.188107 2.607844 0.965692 2.095768 4.181523 4.808864 5.277470 4.229054 5.105842 5.390778 3.077773 3.574000 5.230982 3.635328 4.694330 4.520133 5.566316 5.975724 4.632321 5.346525 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:-.4961,-.9675,.1261;-1.0608,-.6999,-1.1793;-.3983,.2912,.8076;-1.3981,-1.7899,.8175;.8251,-1.5258,.0227;1.9293,-.6147,-.5388;-2.6444,-.191,-1.1866;-2.0128,1.1237,1.2426;5.5068,-.0164,.1356;.5181,1.8073,-.0003;-3.5014,.2606,-.9729;-4.1761,-.4279,-.8491;2.6029,.0751,-.8861;3.4252,.0582,-.288;-3.3244,.7716,-.0264;2.1425,.9765,-.78;4.6871,.0629,.6422;4.6818,-.7001,1.2362;-2.9286,1.4312,1.1054;-3.4297,1.1296,1.8768;1.2055,2.2235,-.5468;1.6284,2.8771,.0264;.825,-2.391,-.4062; 1.3480621 0.4435397 0.3966782 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= 2.38D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015795734106 -784.015795734 1 7.814003490841e+02 -3.193546539502e+03 9.542798390113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 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= 2.90D+01 8.54D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.81D+00 1.41D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.63D-02 1.62D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.79D-05 7.69D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.76D-08 2.60D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.29D-10 8.47D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.90D-14 3.09D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.641 0.014 78.060 0.735 1.857 74.365 77.948 0.986 74.485 -0.354 1.448 71.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6643.200S Wed Jun 28 22:04:45 2023 -24.66087 -24.65782 -24.64640 -19.20773 -19.18256 -19.16623 -19.15319 -19.14798 -19.13244 -6.86633 -1.20969 -1.16916 -1.16165 -1.10763 -1.08740 -1.05279 -1.03972 -1.03394 -1.01871 -0.60750 -0.59520 -0.58667 -0.58436 -0.57623 -0.56442 -0.55271 -0.55146 -0.53626 -0.50958 -0.50673 -0.45564 -0.44900 -0.43677 -0.43107 -0.42559 -0.41779 -0.41759 -0.40676 -0.40151 -0.39747 -0.38089 -0.37015 -0.36196 -0.35193 -0.34418 -0.33455 -0.01007 0.00929 0.02033 0.03172 0.04415 0.06909 0.08331 0.09234 0.10490 0.11514 0.11648 0.12406 0.13434 0.13818 0.14032 0.14805 0.15334 0.15843 0.16592 0.17157 0.17415 0.18010 0.19452 0.19931 0.20480 0.21151 0.21603 0.21788 0.22220 0.23181 0.24130 0.24580 0.25319 0.25941 0.26605 0.27086 0.27472 0.27936 0.28633 0.29566 0.30169 0.31427 0.32078 0.32820 0.33738 0.34241 0.35702 0.36348 0.38499 0.40221 0.41688 0.43396 0.45363 0.46223 0.47593 0.47983 0.48569 0.49011 0.49872 0.50421 0.51304 0.51566 0.52168 0.53663 0.54317 0.55351 0.56750 0.60333 0.62269 0.63164 0.65469 0.66093 0.66556 0.74804 0.87482 0.91262 0.92664 0.93674 0.94385 0.95124 0.96236 0.97200 0.98836 0.99639 1.00780 1.01128 1.02791 1.03042 1.04115 1.07180 1.07464 1.10340 1.11971 1.14833 1.15194 1.19534 1.21981 1.22248 1.24012 1.25506 1.27605 1.30031 1.30998 1.31625 1.34515 1.35992 1.36408 1.37091 1.37936 1.39121 1.40572 1.42089 1.42943 1.43497 1.43807 1.45437 1.45967 1.46603 1.49051 1.50213 1.53339 1.56896 1.57416 1.58299 1.59433 1.61438 1.64990 1.65116 1.67415 1.71266 1.75089 1.77347 1.78071 1.81588 1.83605 1.87165 1.90246 1.91590 1.96331 1.97708 1.98384 2.00603 2.03546 2.05938 2.07262 2.09026 2.14552 2.17647 2.18752 2.21495 2.24736 2.26445 2.28656 2.37072 2.38193 2.40042 2.49247 2.55554 2.56493 2.60087 2.60881 2.62385 2.64077 2.66980 2.68496 2.71213 2.76891 2.78248 2.80894 2.81083 3.09513 3.10061 3.10584 3.11696 3.13364 3.15940 3.18449 3.19894 3.21094 3.24186 3.25898 3.26779 3.28381 3.29507 3.31632 3.32569 3.46684 3.48983 3.52739 3.63665 3.67115 3.67451 3.75732 3.76948 3.79892 3.80412 3.82663 3.82795 3.83907 3.84399 3.85133 3.85882 3.87045 3.87747 3.88078 3.90822 3.92144 3.94908 3.97264 4.08183 4.20027 4.22151 4.35198 4.63870 4.65035 4.94519 4.95003 4.96344 5.02471 5.10374 5.10728 5.28490 5.32265 5.35227 5.37890 5.53382 5.58084 5.58211 5.60455 5.61395 5.70480 5.74337 5.77489 6.29182 6.32082 6.37743 6.42234 6.43630 6.51039 6.58126 6.59429 6.61584 14.52777 49.82236 49.83552 49.86717 49.86978 49.89422 49.93726 66.82102 66.83805 66.84216 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 0.959799 -0.464718 -0.466685 -0.416567 -0.758355 0.504386 0.383064 0.350953 0.344309 0.334911 -0.497479 0.371639 -0.694504 0.542454 0.568398 0.510150 -0.652902 0.338837 -0.622959 0.346161 -0.639858 0.330113 0.328855 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 0.959799 -0.464718 -0.466685 -0.416567 -0.429501 0.825621 0.862485 0.030244 0.074155 0.025165 1.00000 5.37786036e-01 1.43227568e-01 7.25968787e-01 8.26409538e+01 1.41666332e-02 7.80603001e+01 7.35431673e-01 1.85690830e+00 7.43647976e+01 -21.5201 -0.0007 -0.0003 0.0010 8.3861 20.5349 22.8263 34.0390 56.8290 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 -784.0157957 1.088E-9 1.339E-5 0.1719936 0.189741 -783.8260547 -783.8251105 -783.8894373 7.7503611,7.2490085,-14.9993696,-34.30155,7.990754,-1.9358647 C01 [X(B1F3H13O6)] 0.045098 0.8589941 0.3112137 2.3221495 -0.0598 0.0260921 -0.2037547 2.3973001 -0.0975871 0.0761043 -0.1255853 2.2743194 -0.7489163 -0.0620448 -0.092615 -0.0024762 -1.464737 0.1011516 -0.0778175 0.070977 -0.6297503 -0.7446379 0.0735152 -0.0444728 0.0635736 -0.6594156 -0.0781535 -0.0311484 -0.0794489 -1.3798206 -1.2580525 0.0136302 0.2491474 0.059417 -0.6152861 0.0158078 0.222555 0.0247559 -0.6961189 -1.4563004 0.3289688 -0.0089016 0.3298603 -1.0943293 0.2397941 -0.046407 0.2280226 -0.9941214 1.3343906 -0.2316089 -0.5098976 -0.184205 0.4057405 0.1354805 -0.543509 0.1659466 0.6706927 0.7160313 -0.3101683 0.2232515 -0.246676 0.7297574 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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:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF114 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.8599584931 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) -0.0211000580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447262 0.000000 1.434695 2.317126 0.000000 1.402857 2.299805 2.308795 0.000000 1.438009 2.383979 2.326859 2.375726 0.000000 2.539454 3.059067 2.837461 3.780464 1.537687 0.000000 2.634619 1.663366 3.042102 2.850585 3.909103 4.638692 0.000000 2.814325 3.177701 1.867886 3.007962 4.069645 4.662164 2.833489 0.000000 6.077741 6.732677 5.951160 7.161530 4.920281 3.689360 8.259553 7.685685 0.000000 2.957042 3.188856 1.947119 4.156979 3.347298 2.854423 3.924511 2.901319 5.313356 0.000000 3.427532 2.630938 3.577764 3.440040 4.785488 5.517867 0.992045 2.805238 9.080355 4.415231 0.000000 3.845084 3.144540 4.187304 3.514241 5.193955 6.116087 1.586206 3.385657 9.741499 5.267975 0.971865 0.000000 3.422728 3.756182 3.452941 4.731617 2.559124 1.024781 5.262602 5.190007 3.079758 2.851655 6.107729 6.797700 0.000000 4.074269 4.636021 3.984198 5.282182 3.060368 1.659327 6.140764 5.748925 2.125595 3.404934 6.963288 7.637411 1.016922 0.000000 3.323679 2.935697 3.080287 3.314170 4.743235 5.457572 1.653826 1.858638 8.867709 3.979662 1.090096 1.685541 6.029653 6.792175 0.000000 3.400314 3.637380 3.073431 4.768715 2.939596 1.623457 4.943942 4.623782 3.625293 1.984168 5.692373 6.473118 1.017769 1.652467 5.522355 0.000000 5.309724 6.077619 5.093199 6.363409 4.221689 3.075605 7.560371 6.809887 0.966844 4.564700 8.348575 9.001135 2.584508 1.567718 8.070464 3.054872 0.000000 5.302261 6.229888 5.193614 6.190945 4.126542 3.276295 7.733152 6.938598 1.536007 5.015255 8.530382 9.104081 3.070317 2.115973 8.237613 3.650225 0.967001 0.000000 3.553897 3.640090 2.791211 3.577852 4.899652 5.521624 2.822345 0.975758 8.613485 3.639189 2.453060 2.971947 6.033488 6.648129 1.368417 5.429329 7.751506 7.904307 0.000000 4.008629 4.277707 3.321981 3.711201 5.347183 6.131610 3.427135 1.552372 9.176399 4.423589 2.980096 3.226990 6.718516 7.268029 1.939422 6.175095 8.279179 8.339957 0.968111 0.000000 3.678417 3.752657 2.853185 4.974685 3.811335 2.929078 4.589250 3.843072 4.897332 0.971806 5.117577 6.006899 2.585303 3.111683 4.785263 1.577146 4.266518 4.879661 4.521990 5.343783 0.000000 4.393655 4.634665 3.377118 5.618391 4.475547 3.550003 5.398300 4.220455 4.840012 1.542075 5.844619 6.736584 3.103804 3.357578 5.382017 2.127607 4.201673 4.856222 4.901172 5.662415 0.966694 0.000000 2.013676 2.648310 3.188107 2.607844 0.965692 2.095768 4.181523 4.808864 5.277470 4.229054 5.105842 5.390778 3.077773 3.574000 5.230982 3.635328 4.694330 4.520133 5.566316 5.975724 4.632321 5.346525 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:-.4961,-.9675,.1261;-1.0608,-.6999,-1.1793;-.3983,.2912,.8076;-1.3981,-1.7899,.8175;.8251,-1.5258,.0227;1.9293,-.6147,-.5388;-2.6444,-.191,-1.1866;-2.0128,1.1237,1.2426;5.5068,-.0164,.1356;.5181,1.8073,-.0003;-3.5014,.2606,-.9729;-4.1761,-.4279,-.8491;2.6029,.0751,-.8861;3.4252,.0582,-.288;-3.3244,.7716,-.0264;2.1425,.9765,-.78;4.6871,.0629,.6422;4.6818,-.7001,1.2362;-2.9286,1.4312,1.1054;-3.4297,1.1296,1.8768;1.2055,2.2235,-.5468;1.6284,2.8771,.0264;.825,-2.391,-.4062; 1.3480621 0.4435397 0.3966782 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= 2.38D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015795734098 -784.015795734 1 7.814003473511e+02 -3.193546540183e+03 9.542798414250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT119.700S Wed Jun 28 22:05:00 2023 -24.66087 -24.65782 -24.64640 -19.20773 -19.18256 -19.16623 -19.15319 -19.14798 -19.13244 -6.86633 -1.20969 -1.16916 -1.16165 -1.10763 -1.08740 -1.05279 -1.03972 -1.03394 -1.01871 -0.60750 -0.59520 -0.58667 -0.58436 -0.57623 -0.56442 -0.55271 -0.55146 -0.53626 -0.50958 -0.50673 -0.45564 -0.44900 -0.43677 -0.43107 -0.42559 -0.41779 -0.41759 -0.40676 -0.40151 -0.39747 -0.38089 -0.37015 -0.36196 -0.35193 -0.34418 -0.33455 -0.01007 0.00929 0.02033 0.03172 0.04415 0.06909 0.08331 0.09234 0.10490 0.11514 0.11648 0.12406 0.13434 0.13818 0.14032 0.14805 0.15334 0.15843 0.16592 0.17157 0.17415 0.18010 0.19452 0.19931 0.20480 0.21151 0.21603 0.21788 0.22220 0.23181 0.24130 0.24580 0.25319 0.25941 0.26605 0.27086 0.27472 0.27936 0.28633 0.29566 0.30169 0.31427 0.32078 0.32820 0.33738 0.34241 0.35702 0.36348 0.38499 0.40221 0.41688 0.43396 0.45363 0.46223 0.47593 0.47983 0.48569 0.49011 0.49872 0.50421 0.51304 0.51566 0.52168 0.53663 0.54317 0.55351 0.56750 0.60333 0.62269 0.63164 0.65469 0.66093 0.66556 0.74804 0.87482 0.91262 0.92664 0.93674 0.94385 0.95124 0.96236 0.97200 0.98836 0.99639 1.00780 1.01128 1.02791 1.03042 1.04115 1.07180 1.07464 1.10340 1.11971 1.14833 1.15194 1.19534 1.21981 1.22248 1.24012 1.25506 1.27605 1.30031 1.30998 1.31625 1.34515 1.35992 1.36408 1.37091 1.37936 1.39121 1.40572 1.42089 1.42943 1.43497 1.43807 1.45437 1.45967 1.46603 1.49051 1.50213 1.53339 1.56896 1.57416 1.58299 1.59433 1.61438 1.64990 1.65116 1.67415 1.71266 1.75089 1.77347 1.78071 1.81588 1.83605 1.87165 1.90246 1.91590 1.96331 1.97708 1.98384 2.00603 2.03546 2.05938 2.07262 2.09026 2.14552 2.17647 2.18752 2.21495 2.24736 2.26445 2.28656 2.37072 2.38193 2.40042 2.49247 2.55554 2.56493 2.60087 2.60881 2.62385 2.64077 2.66980 2.68496 2.71213 2.76891 2.78248 2.80894 2.81083 3.09513 3.10061 3.10584 3.11696 3.13364 3.15940 3.18449 3.19894 3.21094 3.24186 3.25898 3.26779 3.28381 3.29507 3.31632 3.32569 3.46684 3.48983 3.52739 3.63665 3.67115 3.67451 3.75732 3.76948 3.79892 3.80412 3.82663 3.82795 3.83907 3.84399 3.85133 3.85882 3.87045 3.87747 3.88078 3.90822 3.92144 3.94908 3.97264 4.08183 4.20027 4.22151 4.35198 4.63870 4.65035 4.94519 4.95003 4.96344 5.02471 5.10374 5.10728 5.28490 5.32265 5.35227 5.37890 5.53382 5.58084 5.58211 5.60455 5.61395 5.70480 5.74337 5.77489 6.29182 6.32082 6.37743 6.42234 6.43630 6.51039 6.58126 6.59429 6.61584 14.52777 49.82236 49.83552 49.86717 49.86978 49.89422 49.93726 66.82102 66.83805 66.84216 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 0.959800 -0.464718 -0.466686 -0.416567 -0.758355 0.504386 0.383063 0.350953 0.344309 0.334911 -0.497479 0.371638 -0.694504 0.542454 0.568398 0.510150 -0.652902 0.338837 -0.622959 0.346161 -0.639858 0.330113 0.328855 1.00000 1.3669 0.3640 1.8452 2.3250 29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422 57.1391 -25.5453 -31.5938 -4.5021 0.1291 8.8422 73.4968 2.3650 20.6397 33.3882 -40.8181 22.6514 -19.9649 0.2203 0.5125 -20.9407 -154.6846 -494.4228 -268.0461 -103.1548 13.4777 38.4228 49.2743 -23.8669 18.0309 -438.1037 -335.2850 -153.2062 4.1247 18.0325 -29.5130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF114 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157957 RMSD=1.501e-09 Dipole=0.0450977,0.8589938,0.3112137 Quadrupole=7.7503594,7.2490097,-14.9993691,-34.3015498,7.9907535,-1.9358649 PG=C01 [X(B1F3H13O6)] 0 0.667531208 0.015827819 -0.9023834725 0 0.165388825 -1.3388010491 -0.9884101594 0 0.7239784635 0.3553408674 0.4904176275 0 1.9697611156 0.0189593167 -1.4241072759 0 -0.2139097296 0.9454309677 -1.5556594384 0 -1.6001836382 1.1585300985 -0.9253300269 0 1.1770546144 -2.5190841325 -0.3965915824 0 1.9630445902 -0.5878056556 1.5220131169 0 -3.8955533417 3.9992611001 -0.4029306465 0 -0.8365333871 0.1647090376 1.639214369 0 1.8212529527 -3.0334745909 0.1552812206 0 2.5594437088 -3.2965962907 -0.4194906397 0 -2.4823399945 1.2629124026 -0.4143689383 0 -2.6853379357 2.254159755 -0.3126298208 0 2.1776634524 -2.3283146787 0.9063010103 0 -2.3058123537 0.8711217649 0.5082313032 0 -2.9965006649 3.7790237133 -0.1236697098 0 -2.4191558956 4.3211967647 -0.6784782318 0 2.4588557356 -1.3664753302 1.8381594485 0 3.3938529802 -1.117114837 1.8092053974 0 -1.7891986643 0.1834823606 1.8302195383 0 -1.8868809859 0.7708411148 2.5917739486 0 -0.2755461003 0.7861997355 -2.5061367913 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF114 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.8599584931 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) -0.0211000580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447262 0.000000 1.434695 2.317126 0.000000 1.402857 2.299805 2.308795 0.000000 1.438009 2.383979 2.326859 2.375726 0.000000 2.539454 3.059067 2.837461 3.780464 1.537687 0.000000 2.634619 1.663366 3.042102 2.850585 3.909103 4.638692 0.000000 2.814325 3.177701 1.867886 3.007962 4.069645 4.662164 2.833489 0.000000 6.077741 6.732677 5.951160 7.161530 4.920281 3.689360 8.259553 7.685685 0.000000 2.957042 3.188856 1.947119 4.156979 3.347298 2.854423 3.924511 2.901319 5.313356 0.000000 3.427532 2.630938 3.577764 3.440040 4.785488 5.517867 0.992045 2.805238 9.080355 4.415231 0.000000 3.845084 3.144540 4.187304 3.514241 5.193955 6.116087 1.586206 3.385657 9.741499 5.267975 0.971865 0.000000 3.422728 3.756182 3.452941 4.731617 2.559124 1.024781 5.262602 5.190007 3.079758 2.851655 6.107729 6.797700 0.000000 4.074269 4.636021 3.984198 5.282182 3.060368 1.659327 6.140764 5.748925 2.125595 3.404934 6.963288 7.637411 1.016922 0.000000 3.323679 2.935697 3.080287 3.314170 4.743235 5.457572 1.653826 1.858638 8.867709 3.979662 1.090096 1.685541 6.029653 6.792175 0.000000 3.400314 3.637380 3.073431 4.768715 2.939596 1.623457 4.943942 4.623782 3.625293 1.984168 5.692373 6.473118 1.017769 1.652467 5.522355 0.000000 5.309724 6.077619 5.093199 6.363409 4.221689 3.075605 7.560371 6.809887 0.966844 4.564700 8.348575 9.001135 2.584508 1.567718 8.070464 3.054872 0.000000 5.302261 6.229888 5.193614 6.190945 4.126542 3.276295 7.733152 6.938598 1.536007 5.015255 8.530382 9.104081 3.070317 2.115973 8.237613 3.650225 0.967001 0.000000 3.553897 3.640090 2.791211 3.577852 4.899652 5.521624 2.822345 0.975758 8.613485 3.639189 2.453060 2.971947 6.033488 6.648129 1.368417 5.429329 7.751506 7.904307 0.000000 4.008629 4.277707 3.321981 3.711201 5.347183 6.131610 3.427135 1.552372 9.176399 4.423589 2.980096 3.226990 6.718516 7.268029 1.939422 6.175095 8.279179 8.339957 0.968111 0.000000 3.678417 3.752657 2.853185 4.974685 3.811335 2.929078 4.589250 3.843072 4.897332 0.971806 5.117577 6.006899 2.585303 3.111683 4.785263 1.577146 4.266518 4.879661 4.521990 5.343783 0.000000 4.393655 4.634665 3.377118 5.618391 4.475547 3.550003 5.398300 4.220455 4.840012 1.542075 5.844619 6.736584 3.103804 3.357578 5.382017 2.127607 4.201673 4.856222 4.901172 5.662415 0.966694 0.000000 2.013676 2.648310 3.188107 2.607844 0.965692 2.095768 4.181523 4.808864 5.277470 4.229054 5.105842 5.390778 3.077773 3.574000 5.230982 3.635328 4.694330 4.520133 5.566316 5.975724 4.632321 5.346525 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:-.4961,-.9675,.1261;-1.0608,-.6999,-1.1793;-.3983,.2912,.8076;-1.3981,-1.7899,.8175;.8251,-1.5258,.0227;1.9293,-.6147,-.5388;-2.6444,-.191,-1.1866;-2.0128,1.1237,1.2426;5.5068,-.0164,.1356;.5181,1.8073,-.0003;-3.5014,.2606,-.9729;-4.1761,-.4279,-.8491;2.6029,.0751,-.8861;3.4252,.0582,-.288;-3.3244,.7716,-.0264;2.1425,.9765,-.78;4.6871,.0629,.6422;4.6818,-.7001,1.2362;-2.9286,1.4312,1.1054;-3.4297,1.1296,1.8768;1.2055,2.2235,-.5468;1.6284,2.8771,.0264;.825,-2.391,-.4062; 1.3480621 0.4435397 0.3966782 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= 2.38D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015795734098 -784.015795734 1 7.814003473511e+02 -3.193546540183e+03 9.542798414250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1279.500S Wed Jun 28 22:08:03 2023 -24.66087 -24.65782 -24.64640 -19.20773 -19.18256 -19.16623 -19.15319 -19.14798 -19.13244 -6.86633 -1.20969 -1.16916 -1.16165 -1.10763 -1.08740 -1.05279 -1.03972 -1.03394 -1.01871 -0.60750 -0.59520 -0.58667 -0.58436 -0.57623 -0.56442 -0.55271 -0.55146 -0.53626 -0.50958 -0.50673 -0.45564 -0.44900 -0.43677 -0.43107 -0.42559 -0.41779 -0.41759 -0.40676 -0.40151 -0.39747 -0.38089 -0.37015 -0.36196 -0.35193 -0.34418 -0.33455 -0.01007 0.00929 0.02033 0.03172 0.04415 0.06909 0.08331 0.09234 0.10490 0.11514 0.11648 0.12406 0.13434 0.13818 0.14032 0.14805 0.15334 0.15843 0.16592 0.17157 0.17415 0.18010 0.19452 0.19931 0.20480 0.21151 0.21603 0.21788 0.22220 0.23181 0.24130 0.24580 0.25319 0.25941 0.26605 0.27086 0.27472 0.27936 0.28633 0.29566 0.30169 0.31427 0.32078 0.32820 0.33738 0.34241 0.35702 0.36348 0.38499 0.40221 0.41688 0.43396 0.45363 0.46223 0.47593 0.47983 0.48569 0.49011 0.49872 0.50421 0.51304 0.51566 0.52168 0.53663 0.54317 0.55351 0.56750 0.60333 0.62269 0.63164 0.65469 0.66093 0.66556 0.74804 0.87482 0.91262 0.92664 0.93674 0.94385 0.95124 0.96236 0.97200 0.98836 0.99639 1.00780 1.01128 1.02791 1.03042 1.04115 1.07180 1.07464 1.10340 1.11971 1.14833 1.15194 1.19534 1.21981 1.22248 1.24012 1.25506 1.27605 1.30031 1.30998 1.31625 1.34515 1.35992 1.36408 1.37091 1.37936 1.39121 1.40572 1.42089 1.42943 1.43497 1.43807 1.45437 1.45967 1.46603 1.49051 1.50213 1.53339 1.56896 1.57416 1.58299 1.59433 1.61438 1.64990 1.65116 1.67415 1.71266 1.75089 1.77347 1.78071 1.81588 1.83605 1.87165 1.90246 1.91590 1.96331 1.97708 1.98384 2.00603 2.03546 2.05938 2.07262 2.09026 2.14552 2.17647 2.18752 2.21495 2.24736 2.26445 2.28656 2.37072 2.38193 2.40042 2.49247 2.55554 2.56493 2.60087 2.60881 2.62385 2.64077 2.66980 2.68496 2.71213 2.76891 2.78248 2.80894 2.81083 3.09513 3.10061 3.10584 3.11696 3.13364 3.15940 3.18449 3.19894 3.21094 3.24186 3.25898 3.26779 3.28381 3.29507 3.31632 3.32569 3.46684 3.48983 3.52739 3.63665 3.67115 3.67451 3.75732 3.76948 3.79892 3.80412 3.82663 3.82795 3.83907 3.84399 3.85133 3.85882 3.87045 3.87747 3.88078 3.90822 3.92144 3.94908 3.97264 4.08183 4.20027 4.22151 4.35198 4.63870 4.65035 4.94519 4.95003 4.96344 5.02471 5.10374 5.10728 5.28490 5.32265 5.35227 5.37890 5.53382 5.58084 5.58211 5.60455 5.61395 5.70480 5.74337 5.77489 6.29182 6.32082 6.37743 6.42234 6.43630 6.51039 6.58126 6.59429 6.61584 14.52777 49.82236 49.83552 49.86717 49.86978 49.89422 49.93726 66.82102 66.83805 66.84216 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 0.959800 -0.464718 -0.466686 -0.416567 -0.758355 0.504386 0.383063 0.350953 0.344309 0.334911 -0.497479 0.371638 -0.694504 0.542454 0.568398 0.510150 -0.652902 0.338837 -0.622959 0.346161 -0.639858 0.330113 0.328855 1.00000 1.3669 0.3640 1.8452 2.3250 29.7262 -52.9581 -59.0067 -4.5021 0.1291 8.8422 57.1391 -25.5453 -31.5938 -4.5021 0.1291 8.8422 73.4968 2.3650 20.6397 33.3882 -40.8181 22.6514 -19.9649 0.2203 0.5125 -20.9407 -154.6846 -494.4228 -268.0461 -103.1548 13.4777 38.4228 49.2743 -23.8669 18.0309 -438.1037 -335.2850 -153.2062 4.1247 18.0325 -29.5130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF114 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157957 RMSD=1.501e-09 Dipole=0.0450977,0.8589938,0.3112137 Quadrupole=7.7503594,7.2490097,-14.9993691,-34.3015498,7.9907535,-1.9358649 PG=C01 [X(B1F3H13O6)] 0 0.667531208 0.015827819 -0.9023834725 0 0.165388825 -1.3388010491 -0.9884101594 0 0.7239784635 0.3553408674 0.4904176275 0 1.9697611156 0.0189593167 -1.4241072759 0 -0.2139097296 0.9454309677 -1.5556594384 0 -1.6001836382 1.1585300985 -0.9253300269 0 1.1770546144 -2.5190841325 -0.3965915824 0 1.9630445902 -0.5878056556 1.5220131169 0 -3.8955533417 3.9992611001 -0.4029306465 0 -0.8365333871 0.1647090376 1.639214369 0 1.8212529527 -3.0334745909 0.1552812206 0 2.5594437088 -3.2965962907 -0.4194906397 0 -2.4823399945 1.2629124026 -0.4143689383 0 -2.6853379357 2.254159755 -0.3126298208 0 2.1776634524 -2.3283146787 0.9063010103 0 -2.3058123537 0.8711217649 0.5082313032 0 -2.9965006649 3.7790237133 -0.1236697098 0 -2.4191558956 4.3211967647 -0.6784782318 0 2.4588557356 -1.3664753302 1.8381594485 0 3.3938529802 -1.117114837 1.8092053974 0 -1.7891986643 0.1834823606 1.8302195383 0 -1.8868809859 0.7708411148 2.5917739486 0 -0.2755461003 0.7861997355 -2.5061367913 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6675,.0158,-.9024;.1654,-1.3388,-.9884;.724,.3553,.4904;1.9698,.019,-1.4241;-.2139,.9454,-1.5557;-1.6002,1.1585,-.9253;1.1771,-2.5191,-.3966;1.963,-.5878,1.522;-3.8956,3.9993,-.4029;-.8365,.1647,1.6392;1.8213,-3.0335,.1553;2.5594,-3.2966,-.4195;-2.4823,1.2629,-.4144;-2.6853,2.2542,-.3126;2.1777,-2.3283,.9063;-2.3058,.8711,.5082;-2.9965,3.779,-.1237;-2.4192,4.3212,-.6785;2.4589,-1.3665,1.8382;3.3939,-1.1171,1.8092;-1.7892,.1835,1.8302;-1.8869,.7708,2.5918;-.2755,.7862,-2.5061; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF114 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 673.8599584931 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) -0.0211000580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447262 0.000000 1.434695 2.317126 0.000000 1.402857 2.299805 2.308795 0.000000 1.438009 2.383979 2.326859 2.375726 0.000000 2.539454 3.059067 2.837461 3.780464 1.537687 0.000000 2.634619 1.663366 3.042102 2.850585 3.909103 4.638692 0.000000 2.814325 3.177701 1.867886 3.007962 4.069645 4.662164 2.833489 0.000000 6.077741 6.732677 5.951160 7.161530 4.920281 3.689360 8.259553 7.685685 0.000000 2.957042 3.188856 1.947119 4.156979 3.347298 2.854423 3.924511 2.901319 5.313356 0.000000 3.427532 2.630938 3.577764 3.440040 4.785488 5.517867 0.992045 2.805238 9.080355 4.415231 0.000000 3.845084 3.144540 4.187304 3.514241 5.193955 6.116087 1.586206 3.385657 9.741499 5.267975 0.971865 0.000000 3.422728 3.756182 3.452941 4.731617 2.559124 1.024781 5.262602 5.190007 3.079758 2.851655 6.107729 6.797700 0.000000 4.074269 4.636021 3.984198 5.282182 3.060368 1.659327 6.140764 5.748925 2.125595 3.404934 6.963288 7.637411 1.016922 0.000000 3.323679 2.935697 3.080287 3.314170 4.743235 5.457572 1.653826 1.858638 8.867709 3.979662 1.090096 1.685541 6.029653 6.792175 0.000000 3.400314 3.637380 3.073431 4.768715 2.939596 1.623457 4.943942 4.623782 3.625293 1.984168 5.692373 6.473118 1.017769 1.652467 5.522355 0.000000 5.309724 6.077619 5.093199 6.363409 4.221689 3.075605 7.560371 6.809887 0.966844 4.564700 8.348575 9.001135 2.584508 1.567718 8.070464 3.054872 0.000000 5.302261 6.229888 5.193614 6.190945 4.126542 3.276295 7.733152 6.938598 1.536007 5.015255 8.530382 9.104081 3.070317 2.115973 8.237613 3.650225 0.967001 0.000000 3.553897 3.640090 2.791211 3.577852 4.899652 5.521624 2.822345 0.975758 8.613485 3.639189 2.453060 2.971947 6.033488 6.648129 1.368417 5.429329 7.751506 7.904307 0.000000 4.008629 4.277707 3.321981 3.711201 5.347183 6.131610 3.427135 1.552372 9.176399 4.423589 2.980096 3.226990 6.718516 7.268029 1.939422 6.175095 8.279179 8.339957 0.968111 0.000000 3.678417 3.752657 2.853185 4.974685 3.811335 2.929078 4.589250 3.843072 4.897332 0.971806 5.117577 6.006899 2.585303 3.111683 4.785263 1.577146 4.266518 4.879661 4.521990 5.343783 0.000000 4.393655 4.634665 3.377118 5.618391 4.475547 3.550003 5.398300 4.220455 4.840012 1.542075 5.844619 6.736584 3.103804 3.357578 5.382017 2.127607 4.201673 4.856222 4.901172 5.662415 0.966694 0.000000 2.013676 2.648310 3.188107 2.607844 0.965692 2.095768 4.181523 4.808864 5.277470 4.229054 5.105842 5.390778 3.077773 3.574000 5.230982 3.635328 4.694330 4.520133 5.566316 5.975724 4.632321 5.346525 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:-.4961,-.9675,.1261;-1.0608,-.6999,-1.1793;-.3983,.2912,.8076;-1.3981,-1.7899,.8175;.8251,-1.5258,.0227;1.9293,-.6147,-.5388;-2.6444,-.191,-1.1866;-2.0128,1.1237,1.2426;5.5068,-.0164,.1356;.5181,1.8073,-.0003;-3.5014,.2606,-.9729;-4.1761,-.4279,-.8491;2.6029,.0751,-.8861;3.4252,.0582,-.288;-3.3244,.7716,-.0264;2.1425,.9765,-.78;4.6871,.0629,.6422;4.6818,-.7001,1.2362;-2.9286,1.4312,1.1054;-3.4297,1.1296,1.8768;1.2055,2.2235,-.5468;1.6284,2.8771,.0264;.825,-2.391,-.4062; 1.3480621 0.4435397 0.3966782 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= 6.52D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020736095257 -784.054059397395 -0.033323302138 -784.054208546982 -0.000149149586 -784.054358837064 -0.000150290082 -784.054366282073 -0.000007445009 -784.054367058313 -0.000000776240 -784.054367077100 -0.000000018787 -784.054367084233 -0.000000007133 -784.054367084301 -0.000000000068 -784.054367084 9 7.812886606147e+02 -3.193737116918e+03 9.545435335461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2257.700S Wed Jun 28 22:12:51 2023 -24.65902 -24.65597 -24.64435 -19.20704 -19.18202 -19.16594 -19.15286 -19.14778 -19.13074 -6.85629 -1.20601 -1.16638 -1.15848 -1.10635 -1.08637 -1.05158 -1.03865 -1.03277 -1.01615 -0.60577 -0.59341 -0.58549 -0.58206 -0.57501 -0.56291 -0.55155 -0.55010 -0.53323 -0.50661 -0.50379 -0.45483 -0.44853 -0.43640 -0.42998 -0.42489 -0.41760 -0.41685 -0.40671 -0.40072 -0.39678 -0.38008 -0.36906 -0.36209 -0.35223 -0.34441 -0.33402 -0.01085 0.00890 0.01951 0.03084 0.04287 0.06725 0.08086 0.09055 0.10207 0.11254 0.11342 0.12146 0.13077 0.13514 0.13853 0.14480 0.14861 0.15472 0.16251 0.16857 0.17114 0.17813 0.18950 0.19552 0.20174 0.20490 0.20789 0.21242 0.21733 0.22601 0.23431 0.24069 0.24929 0.24987 0.25484 0.26200 0.27050 0.27486 0.28038 0.29072 0.29377 0.29946 0.30328 0.31799 0.32429 0.32698 0.34355 0.35402 0.36976 0.37212 0.38127 0.41595 0.41796 0.42058 0.42837 0.44290 0.45416 0.47099 0.47280 0.47490 0.48319 0.49118 0.50021 0.50252 0.51700 0.52077 0.52418 0.54339 0.55012 0.55696 0.56882 0.57392 0.59228 0.60885 0.62109 0.62683 0.63704 0.65432 0.66462 0.67013 0.67489 0.68849 0.69678 0.70737 0.71104 0.74394 0.75872 0.78011 0.78935 0.80129 0.80386 0.81796 0.82558 0.82971 0.83856 0.85344 0.86503 0.87957 0.88558 0.89419 0.90303 0.91769 0.92382 0.93628 0.94134 0.94925 0.98085 0.98370 0.99656 1.00076 1.01226 1.02450 1.02773 1.03235 1.03844 1.05278 1.06179 1.07517 1.08256 1.09407 1.10240 1.11302 1.13492 1.13749 1.13997 1.15140 1.17078 1.17556 1.18269 1.18839 1.20987 1.22040 1.22114 1.22663 1.23955 1.24254 1.26230 1.27241 1.28615 1.30232 1.30866 1.31925 1.32952 1.34458 1.34965 1.35082 1.35465 1.36496 1.37001 1.39380 1.40233 1.40490 1.40995 1.43394 1.44583 1.45384 1.46350 1.47241 1.48474 1.50093 1.51409 1.52227 1.53219 1.55565 1.55630 1.56065 1.58505 1.59039 1.60307 1.62649 1.63414 1.64980 1.65603 1.66065 1.67731 1.67985 1.70163 1.71377 1.73445 1.74465 1.76688 1.79841 1.81248 1.82043 1.83917 1.86061 1.88287 1.92973 1.95146 1.97812 1.98590 2.02485 2.05542 2.09023 2.15277 2.18682 2.21250 2.23250 2.25200 2.26265 2.29576 2.29920 2.40367 2.45873 2.50170 2.52981 2.58129 2.65970 2.66473 2.67861 2.70294 2.73331 2.74350 2.77014 2.78142 2.78603 2.79933 2.80963 2.85393 2.90261 2.91585 2.94603 2.96220 3.00672 3.01783 3.11524 3.13420 3.14226 3.15347 3.18632 3.19377 3.20232 3.23956 3.27521 3.28283 3.28733 3.30600 3.31666 3.33378 3.36231 3.37741 3.38452 3.39261 3.40203 3.41520 3.43322 3.45861 3.46375 3.48054 3.48643 3.49550 3.51414 3.53887 3.56407 3.62488 3.65469 3.68926 3.72044 3.72969 3.74663 3.89641 3.91198 3.92748 3.96995 4.00293 4.01161 4.02268 4.03776 4.04033 4.06401 4.08386 4.10307 4.11725 4.14071 4.20028 4.21788 4.23048 4.28237 4.29412 4.30818 4.33184 4.39339 4.40891 4.46166 4.55321 4.59018 4.59940 4.64373 4.65597 4.66762 4.66883 4.68369 4.69359 4.73283 4.74255 4.74639 4.75393 4.78306 4.81341 4.82038 4.85236 4.86101 4.86833 4.87757 4.89255 4.91545 4.92194 4.95205 4.97302 4.99330 4.99990 5.01438 5.03207 5.05111 5.07648 5.08299 5.09785 5.11885 5.13656 5.14706 5.15175 5.15421 5.18055 5.20378 5.21721 5.25379 5.26825 5.26931 5.28086 5.29028 5.29842 5.31475 5.35269 5.36280 5.39150 5.39762 5.41743 5.43536 5.44511 5.45700 5.47012 5.52217 5.53948 5.56252 5.57794 5.58421 5.59371 5.61120 5.62276 5.63612 5.65580 5.68718 5.70504 5.71805 5.73637 5.73977 5.77070 5.83186 5.85547 5.89114 5.90947 5.96463 6.16167 6.40643 6.43573 6.47782 6.51806 6.56542 6.59237 6.64540 6.64866 6.65221 6.66337 6.67311 6.69176 6.71006 6.72531 6.75683 6.77328 6.78256 6.78973 6.85273 6.86519 6.88502 6.93903 6.94035 6.96057 6.97466 6.98836 6.99882 7.00869 7.02152 7.07116 7.07432 7.09581 7.13161 7.15572 7.20632 7.30124 7.35395 7.37942 7.44055 7.46144 7.64870 8.03324 8.06896 14.34004 14.36029 14.36550 14.36696 14.37992 14.38596 14.38707 14.39367 14.40368 14.41029 14.42479 14.42734 14.44263 14.45258 14.45878 14.47563 14.48936 14.54401 14.64217 14.64317 14.66710 14.67543 14.79892 14.86476 14.88814 14.94790 14.97284 15.02542 15.04918 15.05693 16.03190 19.33762 19.34209 19.34615 19.36941 19.39028 19.40465 19.42608 19.42717 19.46174 19.50188 19.53793 19.54935 19.56797 19.63503 19.63864 49.93031 49.95414 49.98797 50.02887 50.03519 50.16802 66.97622 67.05166 67.06182 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 1.281315 -0.499580 -0.483640 -0.463542 -1.047261 0.667660 0.428615 0.394678 0.312923 0.389617 -0.554144 0.311763 -0.886704 0.633564 0.720366 0.605450 -0.636554 0.308913 -0.683319 0.301845 -0.702249 0.293692 0.306593 1.00000 1.3246 0.6299 1.6386 2.1992 29.6543 -52.4799 -58.3598 -4.5446 0.2092 8.5718 56.7161 -25.4181 -31.2980 -4.5446 0.2092 8.5718 70.1764 3.5064 19.5491 32.3462 -37.0997 21.2086 -19.5209 0.5891 0.0806 -20.6528 -166.1600 -491.9515 -266.6067 -99.6931 14.6245 36.7887 47.8251 -23.5714 17.0743 -433.4891 -332.1580 -151.7570 4.6423 17.2664 -29.2701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF114water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543671 RMSD=6.483e-09 Dipole=-0.0214187,0.772826,0.3884894 Quadrupole=7.6818624,7.3241742,-15.0060366,-33.9864364,7.8908858,-2.0285225 PG=C01 [X(B1F3H13O6)] 0 0.667531208 0.015827819 -0.9023834725 0 0.165388825 -1.3388010491 -0.9884101594 0 0.7239784635 0.3553408674 0.4904176275 0 1.9697611156 0.0189593167 -1.4241072759 0 -0.2139097296 0.9454309677 -1.5556594384 0 -1.6001836382 1.1585300985 -0.9253300269 0 1.1770546144 -2.5190841325 -0.3965915824 0 1.9630445902 -0.5878056556 1.5220131169 0 -3.8955533417 3.9992611001 -0.4029306465 0 -0.8365333871 0.1647090376 1.639214369 0 1.8212529527 -3.0334745909 0.1552812206 0 2.5594437088 -3.2965962907 -0.4194906397 0 -2.4823399945 1.2629124026 -0.4143689383 0 -2.6853379357 2.254159755 -0.3126298208 0 2.1776634524 -2.3283146787 0.9063010103 0 -2.3058123537 0.8711217649 0.5082313032 0 -2.9965006649 3.7790237133 -0.1236697098 0 -2.4191558956 4.3211967647 -0.6784782318 0 2.4588557356 -1.3664753302 1.8381594485 0 3.3938529802 -1.117114837 1.8092053974 0 -1.7891986643 0.1834823606 1.8302195383 0 -1.8868809859 0.7708411148 2.5917739486 0 -0.2755461003 0.7861997355 -2.5061367913