Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF102 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4441,.6864,.3612;-.8545,1.077,.631;1.2399,1.7873,.0594;.9845,-.0357,1.4172;.454,-.2184,-.8602;.0415,-1.1605,-.7636;.064,.2369,-1.6817;2.1537,2.8595,-2.852;-1.6356,-.3382,3.0103;-1.3048,-3.9167,1.976;-.5012,1.0781,-2.8479;.1282,1.8382,-2.8784;-.5962,-2.497,-.734;-1.3128,-2.5881,-1.3652;-1.3458,1.4575,-2.5909;-.9725,-2.7681,.1502;-1.0109,-1.0582,3.1239;-.202,-.7294,2.7084;1.2859,3.0372,-2.4833;1.368,2.8541,-1.537;-1.655,-3.1275,1.5592;-1.4775,-2.3867,2.1865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212304/Gau-6124.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212304/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF102 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF102 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.3826 1.3916 1.3887 1.52 1.033 1.0169 1.4812 1.5451 0.9595 0.9599 0.9587 0.9873 0.9609 1.7129 0.9593 0.9984 1.6063 0.967 1.6916 0.9674 0.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 110.8521 111.3448 109.3374 110.7106 107.0337 107.3967 117.7146 112.3407 109.315 102.0809 109.547 105.3462 164.2871 113.2131 115.1494 105.985 103.8 110.1172 105.0473 113.1406 105.3119 98.6532 114.2257 106.016 108.2479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 17 5 5 13 17 6 7 16 22 6 7 16 22 13 11 21 21 13 11 21 21 9 20 1 5 9 20 1 5 -1 -1 -1 -1 -2 -2 -2 -2 182.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2715 178.4554 173.0552 176.4534 182.959 176.1968 177.2035 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 16 -69.7159 58.5884 170.1476 -61.5481 51.2271 179.5314 58.6109 -51.5312 -169.0504 80.8075 119.5868 -2.2703 -9.329 -131.1861 -24.139 90.2889 105.7152 -5.1104 110.8257 -120.4153 -2.0141 115.1936 -126.4052 -153.847 84.9799 96.0409 -25.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 663.3322670821 22 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 42 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00088 0.00149 0.00255 0.00461 0.00769 0.00840 0.01040 0.01644 0.01773 0.01969 0.02376 0.02702 0.02788 0.03212 0.03525 0.03785 0.04691 0.04905 0.05282 0.06381 0.06837 0.07630 0.08032 0.08754 0.09030 0.10007 0.10766 0.11591 0.12101 0.12547 0.12623 0.14013 0.14166 0.14706 0.15275 0.16977 0.21722 0.22291 0.24034 0.25460 0.32996 0.36740 0.41642 0.42937 0.43701 0.46748 0.47621 0.48275 0.49700 0.50660 0.53823 0.55336 0.55484 0.55717 0.56032 0.56436 0.62622 1.31720 2.11670 -6.02798480e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.64420 2.64379 2.63001 2.88091 1.92180 1.91047 2.92296 2.98796 1.81707 1.82491 1.81687 1.86431 1.81950 3.27545 1.81683 1.87689 3.15569 1.83301 3.25665 1.83829 1.86731 1.93082 1.94063 1.89764 1.95985 1.86454 1.86661 2.02404 1.96675 1.93192 1.80935 2.00975 1.84981 2.82722 2.08999 2.04366 1.86784 1.78691 1.93071 1.83001 2.19303 1.86149 1.77840 2.12415 1.86024 1.89072 3.15844 3.01361 3.06052 2.96329 3.12477 3.13999 3.08821 3.10430 -1.31382 0.93798 2.88512 -1.14626 0.78325 3.03505 0.88055 -1.10715 -3.08697 1.20852 2.55152 0.24721 0.28343 -2.02088 -0.38878 1.73431 2.22107 0.11328 2.10779 -2.30246 -0.14142 1.60862 -2.51353 -2.78797 1.21618 1.61296 -0.66607 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00011 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00009 -0.00000 -0.00000 -0.00002 0.00001 0.00007 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00005 -0.00007 0.00003 -0.00002 -0.00007 -0.00004 0.00002 0.00013 -0.00001 0.00004 0.00006 -0.00007 0.00010 -0.00000 -0.00006 0.00005 0.00023 0.00017 0.00021 0.00014 0.00024 0.00017 0.00007 0.00002 0.00001 -0.00004 -0.00039 -0.00046 -0.00038 -0.00045 0.00050 0.00053 -0.00080 -0.00072 -0.00007 0.00007 0.00021 0.00004 0.00019 0.00015 0.00010 0.00019 0.00014 -0.00000 -0.00002 -0.00001 0.00006 -0.00000 0.00003 0.00001 -0.00012 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00012 0.00000 -0.00001 0.00010 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00000 -0.00005 0.00000 -0.00006 -0.00000 -0.00006 -0.00015 -0.00019 -0.00019 -0.00023 0.00011 0.00018 0.00015 0.00021 0.00023 0.00029 -0.00005 -0.00005 0.00000 -0.00033 -0.00028 -0.00026 -0.00022 0.00019 0.00016 0.00018 0.00014 -0.00005 -0.00002 0.00000 0.00010 -0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 0.00022 -0.00000 -0.00002 0.00008 0.00001 0.00009 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00004 0.00002 -0.00007 -0.00001 0.00007 0.00004 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00004 -0.00003 0.00004 -0.00004 -0.00005 -0.00003 0.00003 0.00013 0.00001 0.00006 0.00007 -0.00011 0.00009 -0.00005 -0.00008 0.00008 0.00024 0.00011 0.00021 0.00008 0.00024 0.00011 -0.00009 -0.00018 -0.00018 -0.00027 -0.00028 -0.00029 -0.00023 -0.00024 0.00072 0.00081 -0.00085 -0.00077 -0.00007 -0.00026 -0.00007 -0.00022 -0.00003 0.00034 0.00025 0.00037 0.00028 2.64415 2.64377 2.63001 2.88101 1.92179 1.91047 2.92303 2.98794 1.81708 1.82491 1.81686 1.86429 1.81949 3.27567 1.81683 1.87687 3.15577 1.83302 3.25674 1.83829 1.86729 1.93086 1.94065 1.89763 1.95984 1.86451 1.86659 2.02400 1.96677 1.93184 1.80933 2.00982 1.84985 2.82724 2.09001 2.04361 1.86785 1.78693 1.93067 1.82998 2.19307 1.86145 1.77835 2.12412 1.86026 1.89085 3.15844 3.01367 3.06059 2.96317 3.12486 3.13994 3.08813 3.10437 -1.31358 0.93809 2.88533 -1.14618 0.78348 3.03516 0.88046 -1.10733 -3.08715 1.20825 2.55124 0.24692 0.28320 -2.02112 -0.38806 1.73512 2.22022 0.11250 2.10772 -2.30272 -0.14149 1.60840 -2.51356 -2.78763 1.21643 1.61333 -0.66579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000892 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.712471e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.3992 1.399 1.3917 1.5245 1.017 1.011 1.5468 1.5812 0.9616 0.9657 0.9614 0.9866 0.9628 1.7333 0.9614 0.9932 1.6699 0.97 1.7233 0.9728 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 110.6281 111.1901 108.7266 112.2909 106.83 106.949 115.9692 112.6867 110.6906 103.668 115.1503 105.9862 161.9877 119.7475 117.0931 107.0192 102.3825 110.6218 104.8517 125.6513 106.6556 101.8949 121.7046 106.5837 108.3301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 17 5 5 13 6 7 16 22 6 7 16 13 11 21 21 13 11 21 9 20 1 5 9 20 1 -1 -1 -1 -1 -2 -2 -2 180.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6671 175.355 169.7839 179.0362 179.9081 176.9414 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 -75.2763 53.7423 165.3053 -65.676 44.8768 173.8954 50.4518 -63.4352 -176.8701 69.2429 146.1914 14.1639 16.2394 -115.7881 -22.2756 99.3687 127.2577 6.4902 120.7675 -131.9213 -8.103 92.1672 -144.0146 -159.7392 69.6819 92.4161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0204498298 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4441,.6864,.3612;-.8545,1.077,.631;1.2399,1.7873,.0594;.9845,-.0357,1.4172;.454,-.2184,-.8602;.0415,-1.1605,-.7636;.064,.2369,-1.6817;2.1537,2.8595,-2.852;-1.6356,-.3382,3.0103;-1.3048,-3.9167,1.976;-.5012,1.0781,-2.8479;.1282,1.8382,-2.8784;-.5962,-2.497,-.734;-1.3128,-2.5881,-1.3652;-1.3458,1.4575,-2.5909;-.9725,-2.7681,.1502;-1.0109,-1.0582,3.1239;-.202,-.7294,2.7084;1.2859,3.0372,-2.4833;1.368,2.8541,-1.537;-1.655,-3.1275,1.5592;-1.4775,-2.3867,2.1865; 0.000000 1.382621 0.000000 1.391556 2.284248 0.000000 1.388736 2.288664 2.287329 0.000000 1.520042 2.369389 2.342263 2.345506 0.000000 2.199545 2.784631 3.286766 2.628687 1.032966 0.000000 2.125976 2.626423 2.611156 3.244150 1.016917 1.672133 0.000000 4.239044 4.935349 3.234330 5.289098 4.040953 4.998281 3.551700 0.000000 3.520311 2.876467 4.636148 3.081270 4.400191 4.210814 5.023359 7.677907 0.000000 5.182155 5.191248 6.533337 4.540450 4.981483 4.112736 5.701262 9.010401 3.739619 0.000000 3.368258 3.496825 3.462231 4.651752 2.558166 3.106531 1.545084 3.197130 6.132847 6.990308 0.000000 3.452700 3.723018 3.141542 4.764085 2.899781 3.670460 2.000148 2.268574 6.521072 7.664052 0.987304 0.000000 3.523562 3.834517 4.728225 3.630998 2.512179 1.481188 2.967857 6.382802 4.445228 3.140280 4.154476 4.890579 0.000000 4.097485 4.198585 5.262158 4.419764 2.998714 2.057772 3.158527 6.625982 4.930652 3.595666 4.037153 4.894767 0.959348 0.000000 3.537343 3.281284 3.717392 4.870758 3.007134 3.481018 2.074621 3.778936 5.889151 7.052644 0.960886 1.549262 4.432607 4.227292 0.000000 3.739581 3.876830 5.065018 3.591815 3.091401 2.108928 3.668750 7.103205 3.811049 2.182509 4.899399 5.621544 0.998376 1.563529 5.050540 0.000000 3.576750 3.286042 4.749084 2.817797 4.327198 4.028739 5.091802 7.814980 0.959901 3.094439 6.362905 6.761227 4.138296 4.752300 6.252984 3.430521 0.000000 2.816273 2.829231 3.928086 1.885801 3.664248 3.507115 4.503050 7.024755 1.516345 3.451342 5.850609 6.157433 3.889705 4.613387 5.845808 3.360734 0.966991 0.000000 3.784997 4.257076 2.833726 4.974670 3.731694 4.703922 3.158762 0.959499 7.078733 8.657629 2.676694 1.712897 6.101693 6.296681 3.071334 6.762940 7.313584 6.584471 0.000000 3.025816 3.577365 1.924325 4.150286 3.276212 4.298207 2.927676 1.531883 6.315849 8.082617 2.892467 2.090078 5.756514 6.069102 3.228914 6.319279 6.533663 5.773176 0.967371 0.000000 4.515236 4.379564 5.897914 4.067767 4.331824 3.484655 4.977702 8.355184 3.144250 0.958720 6.200139 6.894251 2.603290 2.993367 6.192018 1.606346 2.673128 3.030365 7.936954 7.382733 0.000000 4.058058 3.847710 5.415775 3.490030 4.208867 3.537481 4.921578 8.129807 2.213568 1.554050 6.188979 6.788293 3.052489 3.561213 6.133375 2.132359 1.691600 2.155441 7.672167 7.030407 0.986842 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.403,-.8054,-.17;.1097,-.8602,1.18;1.6267,-1.4122,-.4361;-.6064,-1.3813,-.9303;.5234,.6475,-.6004;-.3392,1.2154,-.6213;1.2419,1.146,-.0815;4.4999,-.0033,-.9055;-2.6346,-1.7015,1.3672;-4.4438,1.0028,-.4764;2.3979,1.7486,.748;3.1563,1.1681,.4977;-1.5119,2.12,-.6067;-1.4048,2.8685,-.0163;2.2457,1.5797,1.6816;-2.3762,1.6902,-.3516;-3.0264,-1.5685,.501;-2.2797,-1.6602,-.1065;4.1265,-.1402,-.0323;3.4287,-.7992,-.1534;-3.7274,.9885,.1605;-3.5349,.0361,.3326; 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0.000000 1.399249 0.000000 1.399033 2.300980 0.000000 1.391740 2.302750 2.317614 0.000000 1.524510 2.377341 2.348718 2.344807 0.000000 2.171671 2.797858 3.261570 2.554690 1.016973 0.000000 2.129576 2.598267 2.648465 3.239589 1.010977 1.668183 0.000000 4.359212 4.845850 3.287496 5.513417 4.353975 5.335195 3.866792 0.000000 3.118795 2.283533 4.226688 2.939113 4.017699 3.908602 4.495428 7.102318 0.000000 5.248638 5.145194 6.618212 4.582969 5.166702 4.331184 5.817531 9.416130 3.805751 0.000000 3.410937 3.493962 3.535374 4.689874 2.587086 3.156436 1.581158 3.381950 5.534941 7.097210 0.000000 3.461385 3.632965 3.190518 4.798858 2.937088 3.719987 2.051961 2.423163 5.843589 7.758879 0.986553 0.000000 3.522883 3.897908 4.741180 3.496812 2.563565 1.546766 3.059861 6.840495 4.258054 3.291347 4.329715 5.058490 0.000000 4.275883 4.532946 5.441525 4.411527 3.146767 2.189191 3.389041 7.201448 4.941543 3.705118 4.392321 5.232107 0.961425 0.000000 3.748638 3.455799 3.990194 5.052138 3.130277 3.587139 2.172817 3.916162 5.366949 7.116044 0.962836 1.556775 4.619337 4.622179 0.000000 3.748778 3.903441 5.086613 3.512552 3.148210 2.185928 3.707701 7.475718 3.714491 2.323908 4.984443 5.699678 0.993206 1.571551 5.141535 0.000000 3.400110 2.920649 4.568296 2.818230 4.225545 3.975120 4.867287 7.629071 0.965702 3.168195 6.081881 6.421801 4.109196 4.864218 6.018857 3.452250 0.000000 2.768662 2.661147 3.874705 1.939058 3.701767 3.554735 4.462086 7.060641 1.508371 3.498778 5.794643 6.052712 3.901411 4.764149 5.874875 3.407132 0.969985 0.000000 3.681677 3.995440 2.759954 4.940787 3.736185 4.710092 3.189815 0.961553 6.266805 8.681104 2.688858 1.733295 6.211290 6.574112 3.117038 6.785365 6.846672 6.348491 0.000000 2.915802 3.368013 1.835025 4.095848 3.249891 4.259603 2.946234 1.551476 5.588900 8.081460 2.944574 2.155386 5.798924 6.287500 3.404226 6.303753 6.110987 5.547322 0.972780 0.000000 4.505465 4.308198 5.898475 4.034295 4.392534 3.580684 4.972161 8.596261 3.160168 0.961444 6.196759 6.867826 2.660279 3.097972 6.177020 1.669918 2.701075 3.048894 7.831771 7.271070 0.000000 4.026295 3.713096 5.390013 3.492408 4.243658 3.607427 4.865395 8.253750 2.252725 1.563041 6.112650 6.679050 3.091997 3.694607 6.065593 2.191557 1.723343 2.183510 7.470409 6.843013 0.988136 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4142,-.7416,-.3477;.1521,-.8949,1.0183;1.6536,-1.3005,-.6775;-.6211,-1.2603,-1.1198;.5026,.7468,-.6651;-.3815,1.2482,-.6995;1.1659,1.2323,-.0764;4.7407,-.2098,-.3811;-1.9773,-1.5867,1.4672;-4.6263,.6901,-.0437;2.3255,1.8333,.8147;3.0828,1.2213,.6556;-1.7083,2.0419,-.7445;-1.7258,2.9586,-.4552;2.164,1.8142,1.7637;-2.5123,1.6012,-.3628;-2.6595,-1.6508,.7867;-2.1365,-1.7679,-.0217;4.006,-.1852,.2388;3.3207,-.7765,-.1175;-3.765,.779,.3743;-3.4564,-.1365,.5817; 1.2875038 0.5071296 0.4251368 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -5.07756632e-03 1.13215306e+00 2.40665977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002918818 -0.001483917 -0.001900358 -0.008448754 0.000842797 0.001657364 0.003734517 0.006803383 -0.005000814 0.000853690 -0.006700981 0.005635545 0.000278706 -0.001521139 -0.002401675 0.001700706 0.004105248 0.000465685 0.001064294 -0.001207938 0.002930539 0.003503157 0.000910959 -0.001449485 -0.002636076 0.003590286 0.000349338 0.000263076 -0.003302555 0.002093608 0.000380184 -0.000974542 -0.000812076 -0.000055852 0.001424321 -0.001076899 0.001330895 -0.000955610 0.000156727 -0.002102203 -0.001274411 -0.002540656 -0.003122243 0.001077148 -0.000503814 -0.000687990 -0.000397409 -0.000149026 -0.001480756 -0.003325737 0.000857389 0.004729103 0.002747102 -0.002161194 -0.002505599 -0.000249573 -0.002252207 0.000805662 -0.000974723 0.005528485 -0.000665263 -0.000039646 -0.001845386 0.000141928 0.000906938 0.002418911 0.008448754 0.002686348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548177904131 -783.548178413925 -0.000000509794 -783.548178414109 -0.000000000184 -783.548178420289 -0.000000006179 -783.548178420453 -0.000000000164 -783.548178420468 -0.000000000015 -783.548178420 6 7.811794573549e+02 -3.189206594881e+03 9.596494852302e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT26900.500S Fri Sep 30 02:44:09 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.938148 -0.355750 -0.419019 -0.390943 -0.923549 0.592371 0.529260 0.269424 0.267528 0.276779 -0.672277 0.407855 -0.701609 0.264311 0.272451 0.451713 -0.589512 0.314605 -0.573184 0.308565 -0.706805 0.439639 -0.00000 -24.65485 -24.65354 -24.64798 -19.17991 -19.15591 -19.15156 -19.14950 -19.13767 -19.13650 -6.87521 -1.21179 -1.17072 -1.16403 -1.08049 -1.04960 -1.04140 -1.03466 -1.03044 -1.01733 -0.60697 -0.60109 -0.57353 -0.56595 -0.56182 -0.54997 -0.54321 -0.53562 -0.51219 -0.50537 -0.45918 -0.44319 -0.43902 -0.43127 -0.41988 -0.41054 -0.40577 -0.40373 -0.39300 -0.38246 -0.37864 -0.37306 -0.35374 -0.34627 -0.34529 -0.33797 -0.32898 -0.01704 0.00111 0.02234 0.02764 0.04578 0.05523 0.07389 0.08620 0.10781 0.11106 0.12173 0.12579 0.12767 0.13684 0.14488 0.14748 0.15748 0.16183 0.16971 0.17544 0.17679 0.18541 0.19163 0.19390 0.19904 0.21384 0.21792 0.23029 0.24115 0.24614 0.25265 0.25451 0.26043 0.26752 0.27135 0.27833 0.28200 0.29311 0.29956 0.31056 0.31311 0.32128 0.33114 0.34660 0.34832 0.35487 0.36569 0.38145 0.39116 0.40162 0.41994 0.43591 0.45747 0.47193 0.47833 0.48776 0.49301 0.49784 0.50973 0.51821 0.54022 0.54750 0.55823 0.56627 0.57024 0.59271 0.59464 0.61597 0.63209 0.65292 0.67872 0.76213 0.91534 0.91947 0.93771 0.94611 0.95262 0.95525 0.97197 0.98422 0.99094 1.00206 1.00872 1.01946 1.03790 1.04488 1.06376 1.06457 1.07729 1.08230 1.09314 1.14997 1.22615 1.24166 1.24566 1.27634 1.28073 1.28354 1.29435 1.30247 1.32549 1.33145 1.33751 1.35269 1.35841 1.37117 1.37948 1.38790 1.39734 1.40319 1.41532 1.42939 1.43958 1.45398 1.46423 1.46497 1.48552 1.49939 1.51377 1.54199 1.55925 1.57152 1.60189 1.61393 1.63674 1.64780 1.67822 1.72112 1.72821 1.75587 1.79951 1.83004 1.86427 1.94414 1.96588 1.99480 2.00286 2.01599 2.02277 2.02581 2.05384 2.11333 2.18172 2.23473 2.24665 2.26203 2.27605 2.30089 2.30707 2.35090 2.38462 2.39453 2.45757 2.47120 2.49176 2.57851 2.60563 2.65694 2.67554 2.68679 2.71277 2.73556 2.78838 2.84894 3.07200 3.09335 3.09532 3.10245 3.10722 3.13962 3.14885 3.16564 3.17777 3.20208 3.20709 3.25125 3.28035 3.28785 3.29599 3.29663 3.34217 3.42997 3.63697 3.64700 3.68427 3.69128 3.73258 3.73997 3.77411 3.79257 3.79925 3.81100 3.82939 3.83561 3.86323 3.87404 3.88026 3.88669 3.89433 3.90450 3.90570 3.96421 3.97322 4.08005 4.24534 4.26468 4.37877 4.64022 4.65627 4.93650 4.95809 4.96309 4.97980 5.00520 5.05532 5.31559 5.35366 5.36555 5.37856 5.41596 5.50985 5.58802 5.60663 5.63665 5.64468 5.66292 5.75967 6.29441 6.32555 6.36063 6.39569 6.44019 6.46705 6.48093 6.57658 6.67648 14.53716 49.84707 49.85542 49.87299 49.89315 49.90835 49.93755 66.82103 66.83549 66.84988 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 B F F F O H H H H H O H O H H H O H O H O H 0.891992 -0.370589 -0.378180 -0.379275 -0.876984 0.580801 0.529782 0.282720 0.274661 0.279485 -0.653380 0.395756 -0.709787 0.274928 0.269311 0.438949 -0.567911 0.291903 -0.605199 0.306873 -0.703624 0.427768 -0.00000 2.13053996e-01 1.25718532e+00 2.83176108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5415 3.1954 0.7198 3.3200 -44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855 10.9258 -4.3444 -6.5814 -3.9843 0.4392 2.0855 16.7425 20.2723 15.6908 -9.1056 8.9572 -40.1202 11.2977 2.2963 2.9635 6.8863 -1416.0405 -613.2063 -230.5173 -82.7590 -31.6618 -88.4665 4.2410 6.6726 17.7873 -489.8746 -388.6049 -151.8104 19.7394 17.1055 28.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5481784 4.492E-9 6.838E-6 -2.167757,4.373197,-2.20544,4.83059,-0.5868444,-4.8417087 C01 [X(B1F3H12O6)] -0.5667627 -0.3672588 -1.1180325 0.000002834 0.000019663 0.000016326 0.000003361 -0.000002936 0.000000844 -0.000005620 -0.000005429 0.000000613 0.000000472 0.000001810 0.000001039 0.000010358 -0.000012422 -0.000011651 -0.000003535 -0.000002080 0.000002946 -0.000012616 0.000010251 -0.000016480 0.000002665 -0.000000195 0.000000794 0.000000044 -0.000001256 0.000003628 -0.000000026 -0.000001108 -0.000002109 0.000015392 -0.000007820 0.000002832 -0.000020952 -0.000003827 0.000005842 -0.000002712 -0.000001687 0.000002392 0.000001128 -0.000000988 -0.000001547 0.000000337 -0.000000310 -0.000003118 0.000008744 0.000002950 -0.000009348 -0.000010833 0.000002473 -0.000002061 0.000005952 -0.000000139 -0.000001207 0.000003155 0.000004943 0.000002104 0.000003630 -0.000000086 0.000001947 0.000000150 0.000005063 0.000007484 -0.000001930 -0.000006870 -0.000001270 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6446,.5188,.3183;-.6186,1.0026,.6761;1.5078,1.5756,.0094;1.1624,-.3143,1.3056;.5067,-.3223,-.9457;.1018,-1.2471,-.8232;.0442,.1736,-1.6955;1.9021,3.4172,-2.6852;-1.4952,-.0129,2.524;-1.6798,-3.7994,2.1887;-.5654,1.108,-2.8159;.0059,1.9118,-2.7854;-.5242,-2.6535,-.6722;-1.0673,-3.0124,-1.3797;-1.4629,1.4143,-2.6496;-.9912,-2.8514,.1817;-1.0842,-.7802,2.9421;-.1554,-.6884,2.678;1.1026,3.1345,-2.2318;1.3816,2.7786,-1.3705;-1.8055,-3.0278,1.629;-1.615,-2.2377,2.191; Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF102 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6446,.5188,.3183;-.6186,1.0026,.6761;1.5078,1.5756,.0094;1.1624,-.3143,1.3056;.5067,-.3223,-.9457;.1018,-1.2471,-.8232;.0442,.1736,-1.6955;1.9021,3.4172,-2.6852;-1.4952,-.0129,2.524;-1.6798,-3.7994,2.1887;-.5654,1.108,-2.8159;.0059,1.9118,-2.7854;-.5242,-2.6535,-.6722;-1.0673,-3.0124,-1.3797;-1.4629,1.4143,-2.6496;-.9912,-2.8514,.1817;-1.0842,-.7802,2.9421;-.1554,-.6884,2.678;1.1026,3.1345,-2.2318;1.3816,2.7786,-1.3705;-1.8055,-3.0278,1.629;-1.615,-2.2377,2.191; Optimization 6Agua-BF3 CONF102 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF102/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.3992 1.399 1.3917 1.5245 1.017 1.011 1.5468 1.5812 0.9616 0.9657 0.9614 0.9866 0.9628 1.7333 0.9614 0.9932 1.6699 0.97 1.7233 0.9728 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 110.6281 111.1901 108.7266 112.2909 106.83 106.949 115.9692 112.6867 110.6906 103.668 115.1503 105.9862 161.9877 119.7475 117.0931 107.0192 102.3825 110.6218 104.8517 125.6513 106.6556 101.8949 121.7046 106.5837 108.3301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 13 17 5 5 13 17 6 7 16 22 6 7 16 22 13 11 21 21 13 11 21 21 9 20 1 5 9 20 1 5 -1 -1 -1 -1 -2 -2 -2 -2 180.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6671 175.355 169.7839 179.0362 179.9081 176.9414 177.8631 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 16 -75.2763 53.7423 165.3053 -65.676 44.8768 173.8954 50.4518 -63.4352 -176.8701 69.2429 146.1914 14.1639 16.2394 -115.7881 -22.2756 99.3687 127.2577 6.4902 120.7675 -131.9213 -8.103 92.1672 -144.0146 -159.7392 69.6819 92.4161 -38.1629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00038 0.00095 0.00119 0.00207 0.00290 0.00413 0.00425 0.00510 0.01048 0.01082 0.01457 0.01548 0.01615 0.01899 0.01962 0.01990 0.02309 0.02462 0.02622 0.02729 0.02891 0.03131 0.03395 0.03544 0.04434 0.04636 0.04880 0.05599 0.06422 0.07006 0.07832 0.08035 0.08687 0.09890 0.10101 0.11422 0.12803 0.13842 0.17654 0.20262 0.26832 0.29575 0.30030 0.34627 0.37696 0.38590 0.40391 0.43408 0.45491 0.45849 0.49078 0.50622 0.52804 0.53743 0.54205 0.54233 0.54242 1.06433 2.05995 Angle between quadratic step and forces= 82.73 degrees. 1 2 3 0.00049635 0.00000174 0.00000000 0.00000046 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.64420 2.64379 2.63001 2.88091 1.92180 1.91047 2.92296 2.98796 1.81707 1.82491 1.81687 1.86431 1.81950 3.27545 1.81683 1.87689 3.15569 1.83301 3.25665 1.83829 1.86731 1.93082 1.94063 1.89764 1.95985 1.86454 1.86661 2.02404 1.96675 1.93192 1.80935 2.00975 1.84981 2.82722 2.08999 2.04366 1.86784 1.78691 1.93071 1.83001 2.19303 1.86149 1.77840 2.12415 1.86024 1.89072 3.15844 3.01361 3.06052 2.96329 3.12477 3.13999 3.08821 3.10430 -1.31382 0.93798 2.88512 -1.14626 0.78325 3.03505 0.88055 -1.10715 -3.08697 1.20852 2.55152 0.24721 0.28343 -2.02088 -0.38878 1.73431 2.22107 0.11328 2.10779 -2.30246 -0.14142 1.60862 -2.51353 -2.78797 1.21618 1.61296 -0.66607 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00001 0.00015 -0.00003 0.00007 0.00014 -0.00033 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00025 -0.00000 -0.00005 0.00034 0.00002 0.00013 0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00008 0.00005 -0.00007 0.00001 0.00032 0.00009 0.00029 0.00015 -0.00013 0.00001 0.00006 0.00026 -0.00012 -0.00064 -0.00007 0.00006 -0.00004 0.00001 0.00015 0.00002 0.00003 0.00008 -0.00008 -0.00001 -0.00019 -0.00005 -0.00003 -0.00018 -0.00031 -0.00022 -0.00035 -0.00020 -0.00032 -0.00108 -0.00138 -0.00113 -0.00143 0.00013 0.00010 0.00019 0.00016 0.00419 0.00461 -0.00416 -0.00369 -0.00047 -0.00023 -0.00007 -0.00032 -0.00016 0.00068 0.00065 0.00059 0.00056 -0.00006 -0.00004 0.00001 0.00015 -0.00003 0.00007 0.00014 -0.00033 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00025 -0.00000 -0.00005 0.00034 0.00002 0.00013 0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00008 0.00005 -0.00007 0.00001 0.00032 0.00009 0.00029 0.00015 -0.00013 0.00001 0.00006 0.00026 -0.00012 -0.00064 -0.00007 0.00006 -0.00004 0.00001 0.00015 0.00002 0.00003 0.00008 -0.00008 -0.00001 -0.00019 -0.00005 -0.00003 -0.00018 -0.00031 -0.00022 -0.00035 -0.00020 -0.00032 -0.00108 -0.00138 -0.00113 -0.00143 0.00013 0.00010 0.00019 0.00016 0.00419 0.00461 -0.00416 -0.00369 -0.00047 -0.00023 -0.00007 -0.00032 -0.00016 0.00068 0.00065 0.00059 0.00056 2.64414 2.64375 2.63002 2.88106 1.92177 1.91054 2.92311 2.98763 1.81708 1.82489 1.81686 1.86430 1.81949 3.27571 1.81683 1.87684 3.15603 1.83303 3.25677 1.83829 1.86728 1.93086 1.94063 1.89764 1.95985 1.86451 1.86659 2.02397 1.96680 1.93185 1.80936 2.01008 1.84990 2.82750 2.09014 2.04353 1.86784 1.78697 1.93097 1.82989 2.19238 1.86142 1.77846 2.12410 1.86025 1.89086 3.15846 3.01364 3.06060 2.96321 3.12476 3.13980 3.08816 3.10426 -1.31400 0.93767 2.88490 -1.14661 0.78305 3.03472 0.87947 -1.10853 -3.08809 1.20709 2.55165 0.24730 0.28362 -2.02073 -0.38459 1.73892 2.21690 0.10958 2.10732 -2.30269 -0.14150 1.60830 -2.51369 -2.78729 1.21682 1.61356 -0.66551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001825 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.719229e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.8499052607 22 22 22 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) -0.0204313857 0.000000 1.399249 0.000000 1.399033 2.300980 0.000000 1.391740 2.302750 2.317614 0.000000 1.524510 2.377341 2.348718 2.344807 0.000000 2.171671 2.797858 3.261570 2.554690 1.016973 0.000000 2.129576 2.598267 2.648465 3.239589 1.010977 1.668183 0.000000 4.359212 4.845850 3.287496 5.513417 4.353975 5.335195 3.866792 0.000000 3.118795 2.283533 4.226688 2.939113 4.017699 3.908602 4.495428 7.102318 0.000000 5.248638 5.145194 6.618212 4.582969 5.166702 4.331184 5.817531 9.416130 3.805751 0.000000 3.410937 3.493962 3.535374 4.689874 2.587086 3.156436 1.581158 3.381950 5.534941 7.097210 0.000000 3.461385 3.632965 3.190518 4.798858 2.937088 3.719987 2.051961 2.423163 5.843589 7.758879 0.986553 0.000000 3.522883 3.897908 4.741180 3.496812 2.563565 1.546766 3.059861 6.840495 4.258054 3.291347 4.329715 5.058490 0.000000 4.275883 4.532946 5.441525 4.411527 3.146767 2.189191 3.389041 7.201448 4.941543 3.705118 4.392321 5.232107 0.961425 0.000000 3.748638 3.455799 3.990194 5.052138 3.130277 3.587139 2.172817 3.916162 5.366949 7.116044 0.962836 1.556775 4.619337 4.622179 0.000000 3.748778 3.903441 5.086613 3.512552 3.148210 2.185928 3.707701 7.475718 3.714491 2.323908 4.984443 5.699678 0.993206 1.571551 5.141535 0.000000 3.400110 2.920649 4.568296 2.818230 4.225545 3.975120 4.867287 7.629071 0.965702 3.168195 6.081881 6.421801 4.109196 4.864218 6.018857 3.452250 0.000000 2.768662 2.661147 3.874705 1.939058 3.701767 3.554735 4.462086 7.060641 1.508371 3.498778 5.794643 6.052712 3.901411 4.764149 5.874875 3.407132 0.969985 0.000000 3.681677 3.995440 2.759954 4.940787 3.736185 4.710092 3.189815 0.961553 6.266805 8.681104 2.688858 1.733295 6.211290 6.574112 3.117038 6.785365 6.846672 6.348491 0.000000 2.915802 3.368013 1.835025 4.095848 3.249891 4.259603 2.946234 1.551476 5.588900 8.081460 2.944574 2.155386 5.798924 6.287500 3.404226 6.303753 6.110987 5.547322 0.972780 0.000000 4.505465 4.308198 5.898475 4.034295 4.392534 3.580684 4.972161 8.596261 3.160168 0.961444 6.196759 6.867826 2.660279 3.097972 6.177020 1.669918 2.701075 3.048894 7.831771 7.271070 0.000000 4.026295 3.713096 5.390013 3.492408 4.243658 3.607427 4.865395 8.253750 2.252725 1.563041 6.112650 6.679050 3.091997 3.694607 6.065593 2.191557 1.723343 2.183510 7.470409 6.843013 0.988136 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4142,-.7416,-.3477;.1521,-.8949,1.0183;1.6536,-1.3005,-.6775;-.6211,-1.2603,-1.1198;.5026,.7468,-.6651;-.3815,1.2482,-.6995;1.1659,1.2323,-.0764;4.7407,-.2098,-.3811;-1.9773,-1.5867,1.4672;-4.6263,.6901,-.0437;2.3255,1.8333,.8147;3.0828,1.2213,.6556;-1.7083,2.0419,-.7445;-1.7258,2.9586,-.4552;2.164,1.8142,1.7637;-2.5123,1.6012,-.3628;-2.6595,-1.6508,.7867;-2.1365,-1.7679,-.0217;4.006,-.1852,.2388;3.3207,-.7765,-.1175;-3.765,.779,.3743;-3.4564,-.1365,.5817; 1.2875038 0.5071296 0.4251368 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= 292 RedAO= T EigKep= 2.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548178420461 -783.548178420 1 7.811794565488e+02 -3.189206603654e+03 9.596494948093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.22D+01 9.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.68D+00 1.75D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.41D-02 1.63D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.03D-04 1.06D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.06D-07 4.42D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.16D-10 1.19D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.81D-13 3.48D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.01D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.766 -1.379 64.778 0.161 0.528 57.167 83.206 -1.122 74.721 0.325 1.692 73.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5900.700S Fri Sep 30 02:56:43 2022 -24.65485 -24.65354 -24.64798 -19.17991 -19.15591 -19.15156 -19.14950 -19.13767 -19.13650 -6.87521 -1.21179 -1.17072 -1.16403 -1.08049 -1.04960 -1.04140 -1.03466 -1.03044 -1.01733 -0.60697 -0.60109 -0.57353 -0.56595 -0.56182 -0.54997 -0.54321 -0.53562 -0.51219 -0.50537 -0.45918 -0.44319 -0.43902 -0.43127 -0.41988 -0.41054 -0.40577 -0.40373 -0.39300 -0.38246 -0.37864 -0.37306 -0.35374 -0.34627 -0.34529 -0.33797 -0.32898 -0.01704 0.00111 0.02234 0.02764 0.04578 0.05523 0.07389 0.08620 0.10781 0.11106 0.12173 0.12579 0.12767 0.13684 0.14488 0.14748 0.15748 0.16183 0.16971 0.17544 0.17679 0.18541 0.19163 0.19390 0.19904 0.21384 0.21792 0.23029 0.24115 0.24614 0.25265 0.25451 0.26043 0.26752 0.27135 0.27833 0.28200 0.29311 0.29956 0.31056 0.31311 0.32128 0.33114 0.34660 0.34832 0.35487 0.36569 0.38145 0.39116 0.40162 0.41994 0.43591 0.45747 0.47193 0.47833 0.48776 0.49301 0.49784 0.50973 0.51821 0.54022 0.54750 0.55823 0.56627 0.57024 0.59271 0.59464 0.61597 0.63209 0.65292 0.67872 0.76213 0.91534 0.91947 0.93771 0.94611 0.95262 0.95525 0.97197 0.98422 0.99094 1.00206 1.00872 1.01946 1.03790 1.04488 1.06376 1.06457 1.07729 1.08230 1.09314 1.14997 1.22615 1.24166 1.24566 1.27634 1.28073 1.28354 1.29435 1.30247 1.32549 1.33145 1.33751 1.35269 1.35841 1.37117 1.37948 1.38790 1.39734 1.40319 1.41532 1.42939 1.43958 1.45398 1.46423 1.46497 1.48552 1.49939 1.51377 1.54199 1.55925 1.57152 1.60189 1.61393 1.63674 1.64780 1.67822 1.72112 1.72821 1.75587 1.79951 1.83004 1.86427 1.94414 1.96588 1.99480 2.00286 2.01599 2.02277 2.02581 2.05384 2.11333 2.18172 2.23473 2.24665 2.26203 2.27605 2.30089 2.30707 2.35090 2.38462 2.39453 2.45757 2.47120 2.49176 2.57851 2.60563 2.65694 2.67554 2.68679 2.71277 2.73556 2.78838 2.84894 3.07200 3.09335 3.09532 3.10245 3.10722 3.13962 3.14885 3.16564 3.17777 3.20208 3.20709 3.25125 3.28035 3.28785 3.29599 3.29663 3.34217 3.42997 3.63697 3.64700 3.68427 3.69128 3.73258 3.73997 3.77411 3.79257 3.79925 3.81100 3.82939 3.83561 3.86323 3.87404 3.88026 3.88669 3.89433 3.90450 3.90570 3.96421 3.97322 4.08005 4.24534 4.26468 4.37877 4.64022 4.65627 4.93650 4.95809 4.96309 4.97980 5.00520 5.05532 5.31559 5.35366 5.36555 5.37856 5.41596 5.50985 5.58802 5.60663 5.63665 5.64468 5.66292 5.75967 6.29441 6.32555 6.36063 6.39569 6.44019 6.46705 6.48093 6.57658 6.67648 14.53716 49.84707 49.85542 49.87299 49.89315 49.90835 49.93755 66.82103 66.83549 66.84988 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 B F F F O H H H H H O H O H H H O H O H O H 0.891993 -0.370590 -0.378180 -0.379275 -0.876984 0.580801 0.529782 0.282720 0.274661 0.279485 -0.653380 0.395756 -0.709787 0.274928 0.269311 0.438949 -0.567911 0.291903 -0.605199 0.306873 -0.703624 0.427768 -0.00000 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 0.891993 -0.370590 -0.378180 -0.379275 0.233599 0.011686 0.004090 -0.001347 -0.015606 0.003629 -0.00000 2.13054164e-01 1.25718502e+00 2.83176081e-01 7.67664450e+01 -1.37912653e+00 6.47776623e+01 1.61471547e-01 5.27639301e-01 5.71666176e+01 -5.9844 -4.8004 -3.7005 -0.0010 0.0008 0.0012 18.0631 27.7791 35.7824 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0457 27.7711 35.7769 50.0518 67.4726 74.4447 83.4429 105.6834 149.5355 183.9750 200.8423 209.4870 217.2323 230.2579 238.6037 269.4582 273.4301 286.5859 316.6746 328.8049 355.5911 385.2044 389.7284 399.7892 481.8247 493.9644 508.3003 517.8894 523.9790 578.4415 594.9370 645.5308 736.6262 858.4220 898.3567 930.9758 953.3504 980.3333 1046.8264 1071.4274 1147.0783 1319.8952 1633.8854 1652.2259 1664.0478 1678.5982 1697.0490 1765.9352 2828.5550 2962.1744 3262.9068 3381.7091 3411.5599 3680.9957 3740.5411 3836.6527 3867.3103 3883.5735 3884.5728 3891.5725 5.2688 5.3903 6.1818 8.0232 4.7317 5.4922 4.5343 8.1732 5.2310 6.9649 1.6989 1.0821 2.5612 1.3128 4.4863 2.9296 2.9395 1.9046 5.0628 1.1270 5.1984 1.3117 1.0988 3.9570 1.8184 5.2396 3.4368 2.9100 1.0944 1.2718 1.0959 1.1241 11.7858 1.0623 1.0808 7.0785 1.0958 1.0667 2.4025 3.6166 1.6338 1.2995 1.0810 1.0792 1.0732 1.0821 1.0685 1.0643 1.1012 1.0582 1.0669 1.0638 1.0634 1.0562 1.0534 1.0724 1.0667 1.0664 1.0669 1.0720 0.0010 0.0024 0.0047 0.0118 0.0127 0.0179 0.0186 0.0538 0.0689 0.1389 0.0404 0.0280 0.0712 0.0410 0.1505 0.1253 0.1295 0.0922 0.2991 0.0718 0.3873 0.1147 0.0983 0.3726 0.2487 0.7533 0.5232 0.4598 0.1770 0.2507 0.2285 0.2760 3.7679 0.4612 0.5139 3.6147 0.5868 0.6040 1.5512 2.4461 1.2666 1.3339 1.7003 1.7358 1.7509 1.7964 1.8131 1.9555 5.1911 5.4709 6.6922 7.1679 7.2920 8.4317 8.6839 9.3009 9.3999 9.4759 9.4854 9.5649 0.8266 2.2768 1.4893 0.5186 2.7503 9.3346 4.6714 2.8845 3.3904 19.7946 4.9803 106.8783 74.3140 153.3080 22.5209 1.7814 25.5467 95.4011 37.1333 130.4010 10.7425 23.4533 38.9700 50.6146 60.3460 2.7847 17.6113 40.3476 92.5268 64.3994 191.8757 228.1247 5.5885 176.6237 155.5893 431.2295 120.0208 42.2960 89.7750 324.0985 441.2300 118.6006 70.5268 75.4732 56.1184 135.2397 5.0538 80.9096 2936.4046 990.5724 1187.9260 839.0125 782.9675 389.8094 189.1980 89.7631 82.1935 73.2472 75.3877 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6446,.5188,.3183;-.6186,1.0026,.6761;1.5078,1.5756,.0094;1.1624,-.3143,1.3056;.5067,-.3223,-.9457;.1018,-1.2471,-.8232;.0442,.1736,-1.6955;1.9021,3.4172,-2.6852;-1.4952,-.0129,2.524;-1.6798,-3.7994,2.1887;-.5654,1.108,-2.8159;.0059,1.9118,-2.7854;-.5242,-2.6535,-.6722;-1.0673,-3.0124,-1.3797;-1.4629,1.4143,-2.6496;-.9912,-2.8514,.1817;-1.0842,-.7802,2.9421;-.1554,-.6884,2.678;1.1026,3.1345,-2.2318;1.3816,2.7786,-1.3705;-1.8055,-3.0278,1.629;-1.615,-2.2377,2.191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF102 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.8499052607 22 22 22 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) -0.0204313857 0.000000 1.399249 0.000000 1.399033 2.300980 0.000000 1.391740 2.302750 2.317614 0.000000 1.524510 2.377341 2.348718 2.344807 0.000000 2.171671 2.797858 3.261570 2.554690 1.016973 0.000000 2.129576 2.598267 2.648465 3.239589 1.010977 1.668183 0.000000 4.359212 4.845850 3.287496 5.513417 4.353975 5.335195 3.866792 0.000000 3.118795 2.283533 4.226688 2.939113 4.017699 3.908602 4.495428 7.102318 0.000000 5.248638 5.145194 6.618212 4.582969 5.166702 4.331184 5.817531 9.416130 3.805751 0.000000 3.410937 3.493962 3.535374 4.689874 2.587086 3.156436 1.581158 3.381950 5.534941 7.097210 0.000000 3.461385 3.632965 3.190518 4.798858 2.937088 3.719987 2.051961 2.423163 5.843589 7.758879 0.986553 0.000000 3.522883 3.897908 4.741180 3.496812 2.563565 1.546766 3.059861 6.840495 4.258054 3.291347 4.329715 5.058490 0.000000 4.275883 4.532946 5.441525 4.411527 3.146767 2.189191 3.389041 7.201448 4.941543 3.705118 4.392321 5.232107 0.961425 0.000000 3.748638 3.455799 3.990194 5.052138 3.130277 3.587139 2.172817 3.916162 5.366949 7.116044 0.962836 1.556775 4.619337 4.622179 0.000000 3.748778 3.903441 5.086613 3.512552 3.148210 2.185928 3.707701 7.475718 3.714491 2.323908 4.984443 5.699678 0.993206 1.571551 5.141535 0.000000 3.400110 2.920649 4.568296 2.818230 4.225545 3.975120 4.867287 7.629071 0.965702 3.168195 6.081881 6.421801 4.109196 4.864218 6.018857 3.452250 0.000000 2.768662 2.661147 3.874705 1.939058 3.701767 3.554735 4.462086 7.060641 1.508371 3.498778 5.794643 6.052712 3.901411 4.764149 5.874875 3.407132 0.969985 0.000000 3.681677 3.995440 2.759954 4.940787 3.736185 4.710092 3.189815 0.961553 6.266805 8.681104 2.688858 1.733295 6.211290 6.574112 3.117038 6.785365 6.846672 6.348491 0.000000 2.915802 3.368013 1.835025 4.095848 3.249891 4.259603 2.946234 1.551476 5.588900 8.081460 2.944574 2.155386 5.798924 6.287500 3.404226 6.303753 6.110987 5.547322 0.972780 0.000000 4.505465 4.308198 5.898475 4.034295 4.392534 3.580684 4.972161 8.596261 3.160168 0.961444 6.196759 6.867826 2.660279 3.097972 6.177020 1.669918 2.701075 3.048894 7.831771 7.271070 0.000000 4.026295 3.713096 5.390013 3.492408 4.243658 3.607427 4.865395 8.253750 2.252725 1.563041 6.112650 6.679050 3.091997 3.694607 6.065593 2.191557 1.723343 2.183510 7.470409 6.843013 0.988136 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4142,-.7416,-.3477;.1521,-.8949,1.0183;1.6536,-1.3005,-.6775;-.6211,-1.2603,-1.1198;.5026,.7468,-.6651;-.3815,1.2482,-.6995;1.1659,1.2323,-.0764;4.7407,-.2098,-.3811;-1.9773,-1.5867,1.4672;-4.6263,.6901,-.0437;2.3255,1.8333,.8147;3.0828,1.2213,.6556;-1.7083,2.0419,-.7445;-1.7258,2.9586,-.4552;2.164,1.8142,1.7637;-2.5123,1.6012,-.3628;-2.6595,-1.6508,.7867;-2.1365,-1.7679,-.0217;4.006,-.1852,.2388;3.3207,-.7765,-.1175;-3.765,.779,.3743;-3.4564,-.1365,.5817; 1.2875038 0.5071296 0.4251368 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= 292 RedAO= T EigKep= 2.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548178420469 -783.548178420 1 7.811794578539e+02 -3.189206603381e+03 9.596494932313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT89.100S Fri Sep 30 02:56:54 2022 -24.65485 -24.65354 -24.64798 -19.17991 -19.15591 -19.15156 -19.14950 -19.13767 -19.13650 -6.87521 -1.21179 -1.17072 -1.16403 -1.08049 -1.04960 -1.04140 -1.03466 -1.03044 -1.01733 -0.60697 -0.60109 -0.57353 -0.56595 -0.56182 -0.54997 -0.54321 -0.53562 -0.51219 -0.50537 -0.45918 -0.44319 -0.43902 -0.43127 -0.41988 -0.41054 -0.40577 -0.40373 -0.39300 -0.38246 -0.37864 -0.37306 -0.35374 -0.34627 -0.34529 -0.33797 -0.32898 -0.01704 0.00111 0.02234 0.02764 0.04578 0.05523 0.07389 0.08620 0.10781 0.11106 0.12173 0.12579 0.12767 0.13684 0.14488 0.14748 0.15748 0.16183 0.16971 0.17544 0.17679 0.18541 0.19163 0.19390 0.19904 0.21384 0.21792 0.23029 0.24115 0.24614 0.25265 0.25451 0.26043 0.26752 0.27135 0.27833 0.28200 0.29311 0.29956 0.31056 0.31311 0.32128 0.33114 0.34660 0.34832 0.35487 0.36569 0.38145 0.39116 0.40162 0.41994 0.43591 0.45747 0.47193 0.47833 0.48776 0.49301 0.49784 0.50973 0.51821 0.54022 0.54750 0.55823 0.56627 0.57024 0.59271 0.59464 0.61597 0.63209 0.65292 0.67872 0.76213 0.91534 0.91947 0.93771 0.94611 0.95262 0.95525 0.97197 0.98422 0.99094 1.00206 1.00872 1.01946 1.03790 1.04488 1.06376 1.06457 1.07729 1.08230 1.09314 1.14997 1.22615 1.24166 1.24566 1.27634 1.28073 1.28354 1.29435 1.30247 1.32549 1.33145 1.33751 1.35269 1.35841 1.37117 1.37948 1.38790 1.39734 1.40319 1.41532 1.42939 1.43958 1.45398 1.46423 1.46497 1.48552 1.49939 1.51377 1.54199 1.55925 1.57152 1.60189 1.61393 1.63674 1.64780 1.67822 1.72112 1.72821 1.75587 1.79951 1.83004 1.86427 1.94414 1.96588 1.99480 2.00286 2.01599 2.02277 2.02581 2.05384 2.11333 2.18172 2.23473 2.24665 2.26203 2.27605 2.30089 2.30707 2.35090 2.38462 2.39453 2.45757 2.47120 2.49176 2.57851 2.60563 2.65694 2.67554 2.68679 2.71277 2.73556 2.78838 2.84894 3.07200 3.09335 3.09532 3.10245 3.10722 3.13962 3.14885 3.16564 3.17777 3.20208 3.20709 3.25125 3.28035 3.28785 3.29599 3.29663 3.34217 3.42997 3.63697 3.64700 3.68427 3.69128 3.73258 3.73997 3.77411 3.79257 3.79925 3.81100 3.82939 3.83561 3.86323 3.87404 3.88026 3.88669 3.89433 3.90450 3.90570 3.96421 3.97322 4.08005 4.24534 4.26468 4.37877 4.64022 4.65627 4.93650 4.95809 4.96309 4.97980 5.00520 5.05532 5.31559 5.35366 5.36555 5.37856 5.41596 5.50985 5.58802 5.60663 5.63665 5.64468 5.66292 5.75967 6.29441 6.32555 6.36063 6.39569 6.44019 6.46705 6.48093 6.57658 6.67648 14.53716 49.84707 49.85542 49.87299 49.89315 49.90835 49.93755 66.82103 66.83549 66.84988 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 B F F F O H H H H H O H O H H H O H O H O H 0.891992 -0.370589 -0.378180 -0.379275 -0.876984 0.580801 0.529782 0.282720 0.274661 0.279485 -0.653381 0.395756 -0.709787 0.274928 0.269311 0.438949 -0.567911 0.291903 -0.605199 0.306873 -0.703623 0.427768 -0.00000 0.5415 3.1954 0.7198 3.3200 -44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855 10.9258 -4.3444 -6.5814 -3.9843 0.4392 2.0855 16.7425 20.2723 15.6908 -9.1057 8.9572 -40.1202 11.2977 2.2963 2.9635 6.8863 -1416.0406 -613.2063 -230.5173 -82.7590 -31.6618 -88.4665 4.2409 6.6726 17.7873 -489.8746 -388.6049 -151.8104 19.7394 17.1055 28.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF102 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5481784 RMSD=1.181e-09 Dipole=-0.5667628,-0.3672586,-1.1180325 Quadrupole=-2.167756,4.3731974,-2.2054413,4.8305908,-0.5868446,-4.8417081 PG=C01 [X(B1F3H12O6)] 0 0.6446406802 0.5188191891 0.3182852661 0 -0.6186272865 1.0026078988 0.6760562442 0 1.5078022281 1.5756138771 0.0093684677 0 1.1623963967 -0.3143304196 1.3055699359 0 0.5066829661 -0.3223147833 -0.9456732003 0 0.1018064423 -1.2471377177 -0.8231524978 0 0.0442181279 0.173598964 -1.695519497 0 1.9020675155 3.4172089069 -2.6852029819 0 -1.4952352932 -0.0129028825 2.5239796361 0 -1.6798462168 -3.7993554182 2.1886661406 0 -0.5653726491 1.1080443963 -2.8159086887 0 0.0059402274 1.9117595328 -2.7854162037 0 -0.5241866883 -2.6534889763 -0.6721735365 0 -1.0672560001 -3.0123839215 -1.37971049 0 -1.4629426788 1.4142701363 -2.6496338612 0 -0.9912268462 -2.8514368037 0.1817278019 0 -1.0841940751 -0.7802456398 2.9420822333 0 -0.1553910129 -0.688395501 2.6779609968 0 1.1026139728 3.1345265233 -2.2318280388 0 1.3815533494 2.7786348898 -1.3705299426 0 -1.805465868 -3.0277658522 1.6289835302 0 -1.6149628569 -2.2376630747 2.1909960366 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6446,.5188,.3183;-.6186,1.0026,.6761;1.5078,1.5756,.0094;1.1624,-.3143,1.3056;.5067,-.3223,-.9457;.1018,-1.2471,-.8232;.0442,.1736,-1.6955;1.9021,3.4172,-2.6852;-1.4952,-.0129,2.524;-1.6798,-3.7994,2.1887;-.5654,1.108,-2.8159;.0059,1.9118,-2.7854;-.5242,-2.6535,-.6722;-1.0673,-3.0124,-1.3797;-1.4629,1.4143,-2.6496;-.9912,-2.8514,.1817;-1.0842,-.7802,2.9421;-.1554,-.6884,2.678;1.1026,3.1345,-2.2318;1.3816,2.7786,-1.3705;-1.8055,-3.0278,1.629;-1.615,-2.2377,2.191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF102 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.8499052607 22 22 22 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) -0.0204313857 0.000000 1.399249 0.000000 1.399033 2.300980 0.000000 1.391740 2.302750 2.317614 0.000000 1.524510 2.377341 2.348718 2.344807 0.000000 2.171671 2.797858 3.261570 2.554690 1.016973 0.000000 2.129576 2.598267 2.648465 3.239589 1.010977 1.668183 0.000000 4.359212 4.845850 3.287496 5.513417 4.353975 5.335195 3.866792 0.000000 3.118795 2.283533 4.226688 2.939113 4.017699 3.908602 4.495428 7.102318 0.000000 5.248638 5.145194 6.618212 4.582969 5.166702 4.331184 5.817531 9.416130 3.805751 0.000000 3.410937 3.493962 3.535374 4.689874 2.587086 3.156436 1.581158 3.381950 5.534941 7.097210 0.000000 3.461385 3.632965 3.190518 4.798858 2.937088 3.719987 2.051961 2.423163 5.843589 7.758879 0.986553 0.000000 3.522883 3.897908 4.741180 3.496812 2.563565 1.546766 3.059861 6.840495 4.258054 3.291347 4.329715 5.058490 0.000000 4.275883 4.532946 5.441525 4.411527 3.146767 2.189191 3.389041 7.201448 4.941543 3.705118 4.392321 5.232107 0.961425 0.000000 3.748638 3.455799 3.990194 5.052138 3.130277 3.587139 2.172817 3.916162 5.366949 7.116044 0.962836 1.556775 4.619337 4.622179 0.000000 3.748778 3.903441 5.086613 3.512552 3.148210 2.185928 3.707701 7.475718 3.714491 2.323908 4.984443 5.699678 0.993206 1.571551 5.141535 0.000000 3.400110 2.920649 4.568296 2.818230 4.225545 3.975120 4.867287 7.629071 0.965702 3.168195 6.081881 6.421801 4.109196 4.864218 6.018857 3.452250 0.000000 2.768662 2.661147 3.874705 1.939058 3.701767 3.554735 4.462086 7.060641 1.508371 3.498778 5.794643 6.052712 3.901411 4.764149 5.874875 3.407132 0.969985 0.000000 3.681677 3.995440 2.759954 4.940787 3.736185 4.710092 3.189815 0.961553 6.266805 8.681104 2.688858 1.733295 6.211290 6.574112 3.117038 6.785365 6.846672 6.348491 0.000000 2.915802 3.368013 1.835025 4.095848 3.249891 4.259603 2.946234 1.551476 5.588900 8.081460 2.944574 2.155386 5.798924 6.287500 3.404226 6.303753 6.110987 5.547322 0.972780 0.000000 4.505465 4.308198 5.898475 4.034295 4.392534 3.580684 4.972161 8.596261 3.160168 0.961444 6.196759 6.867826 2.660279 3.097972 6.177020 1.669918 2.701075 3.048894 7.831771 7.271070 0.000000 4.026295 3.713096 5.390013 3.492408 4.243658 3.607427 4.865395 8.253750 2.252725 1.563041 6.112650 6.679050 3.091997 3.694607 6.065593 2.191557 1.723343 2.183510 7.470409 6.843013 0.988136 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4142,-.7416,-.3477;.1521,-.8949,1.0183;1.6536,-1.3005,-.6775;-.6211,-1.2603,-1.1198;.5026,.7468,-.6651;-.3815,1.2482,-.6995;1.1659,1.2323,-.0764;4.7407,-.2098,-.3811;-1.9773,-1.5867,1.4672;-4.6263,.6901,-.0437;2.3255,1.8333,.8147;3.0828,1.2213,.6556;-1.7083,2.0419,-.7445;-1.7258,2.9586,-.4552;2.164,1.8142,1.7637;-2.5123,1.6012,-.3628;-2.6595,-1.6508,.7867;-2.1365,-1.7679,-.0217;4.006,-.1852,.2388;3.3207,-.7765,-.1175;-3.765,.779,.3743;-3.4564,-.1365,.5817; 1.2875038 0.5071296 0.4251368 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= 292 RedAO= T EigKep= 2.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548178420469 -783.548178420 1 7.811794578539e+02 -3.189206603381e+03 9.596494932313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7206 160.59 0.0373 0.000 46 47 0.62036 46 48 0.27492 46 49 -0.10847 -783.264450900 2 Singlet-A 7.9127 156.69 0.0571 0.000 43 47 -0.10710 45 47 0.59182 45 48 0.29921 46 47 -0.12755 3 Singlet-A 7.9849 155.27 0.0642 0.000 44 47 0.60263 44 48 -0.33058 4 Singlet-A 8.0256 154.49 0.0319 0.000 43 47 0.62671 43 48 0.22171 43 49 0.10942 43 50 -0.11247 45 47 0.10063 5 Singlet-A 8.1491 152.15 0.0552 0.000 42 47 0.64008 42 48 -0.18915 44 48 0.10973 6 Singlet-A 8.3253 148.93 0.0178 0.000 46 47 -0.30437 46 48 0.59289 46 49 -0.18180 7 Singlet-A 8.5354 145.26 0.0126 0.000 45 47 -0.34602 45 48 0.54943 45 49 -0.15987 45 51 -0.14126 8 Singlet-A 8.6626 143.13 0.0016 0.000 41 47 0.10145 42 47 -0.14530 44 47 0.34225 44 48 0.50823 44 49 0.15775 44 50 0.17361 9 Singlet-A 8.7084 142.37 0.0154 0.000 41 47 -0.33510 43 47 -0.23162 43 48 0.49316 43 50 -0.12652 44 48 0.11644 46 49 -0.13082 10 Singlet-A 8.7762 141.27 0.0065 0.000 41 47 -0.10862 43 48 0.10016 45 48 -0.10502 46 48 0.20357 46 49 0.55059 46 50 -0.29214 11 Singlet-A 8.8517 140.07 0.0102 0.000 41 47 0.51351 42 47 -0.13239 42 48 -0.23139 43 47 -0.10068 43 48 0.35867 12 Singlet-A 8.9647 138.30 0.0030 0.000 41 47 0.27892 42 47 0.13839 42 48 0.55698 44 48 0.11350 45 49 -0.14392 13 Singlet-A 8.9998 137.76 0.0012 0.000 39 47 0.21091 40 47 0.14951 42 48 0.19109 45 48 0.17672 45 49 0.42592 45 50 -0.19866 45 51 0.10596 46 49 0.15821 46 50 0.12033 46 51 0.19323 14 Singlet-A 9.0492 137.01 0.0024 0.000 40 47 0.67255 45 49 -0.15067 15 Singlet-A 9.1048 136.18 0.0030 0.000 45 49 -0.27478 45 50 0.10008 46 48 0.10149 46 49 0.25089 46 50 0.54523 16 Singlet-A 9.1528 135.46 0.0018 0.000 39 47 0.49360 39 48 0.15453 43 48 -0.12524 43 49 0.31778 43 50 -0.16211 45 49 -0.11362 46 50 -0.15367 17 Singlet-A 9.1594 135.36 0.0014 0.000 39 47 -0.34077 39 48 -0.11713 43 48 -0.10425 43 49 0.44581 43 50 -0.23171 43 51 0.12431 43 52 -0.10897 45 49 0.17391 18 Singlet-A 9.2261 134.38 0.0023 0.000 42 48 0.18010 44 48 -0.22338 44 49 0.41562 44 50 0.41608 19 Singlet-A 9.2523 134.00 0.0041 0.000 45 48 0.16429 45 50 0.39623 45 51 0.31357 45 53 0.12823 46 49 -0.12049 46 50 -0.14655 46 51 0.34888 20 Singlet-A 9.3829 132.14 0.0026 0.000 38 47 0.10345 42 47 -0.11807 42 49 0.37574 42 50 0.43450 44 48 0.11324 44 49 -0.10189 45 49 -0.12262 45 50 -0.16884 46 51 0.15855 PT5429.400S Fri Sep 30 03:08:14 2022 -24.65485 -24.65354 -24.64798 -19.17991 -19.15591 -19.15156 -19.14950 -19.13767 -19.13650 -6.87521 -1.21179 -1.17072 -1.16403 -1.08049 -1.04960 -1.04140 -1.03466 -1.03044 -1.01733 -0.60697 -0.60109 -0.57353 -0.56595 -0.56182 -0.54997 -0.54321 -0.53562 -0.51219 -0.50537 -0.45918 -0.44319 -0.43902 -0.43127 -0.41988 -0.41054 -0.40577 -0.40373 -0.39300 -0.38246 -0.37864 -0.37306 -0.35374 -0.34627 -0.34529 -0.33797 -0.32898 -0.01704 0.00111 0.02234 0.02764 0.04578 0.05523 0.07389 0.08620 0.10781 0.11106 0.12173 0.12579 0.12767 0.13684 0.14488 0.14748 0.15748 0.16183 0.16971 0.17544 0.17679 0.18541 0.19163 0.19390 0.19904 0.21384 0.21792 0.23029 0.24115 0.24614 0.25265 0.25451 0.26043 0.26752 0.27135 0.27833 0.28200 0.29311 0.29956 0.31056 0.31311 0.32128 0.33114 0.34660 0.34832 0.35487 0.36569 0.38145 0.39116 0.40162 0.41994 0.43591 0.45747 0.47193 0.47833 0.48776 0.49301 0.49784 0.50973 0.51821 0.54022 0.54750 0.55823 0.56627 0.57024 0.59271 0.59464 0.61597 0.63209 0.65292 0.67872 0.76213 0.91534 0.91947 0.93771 0.94611 0.95262 0.95525 0.97197 0.98422 0.99094 1.00206 1.00872 1.01946 1.03790 1.04488 1.06376 1.06457 1.07729 1.08230 1.09314 1.14997 1.22615 1.24166 1.24566 1.27634 1.28073 1.28354 1.29435 1.30247 1.32549 1.33145 1.33751 1.35269 1.35841 1.37117 1.37948 1.38790 1.39734 1.40319 1.41532 1.42939 1.43958 1.45398 1.46423 1.46497 1.48552 1.49939 1.51377 1.54199 1.55925 1.57152 1.60189 1.61393 1.63674 1.64780 1.67822 1.72112 1.72821 1.75587 1.79951 1.83004 1.86427 1.94414 1.96588 1.99480 2.00286 2.01599 2.02277 2.02581 2.05384 2.11333 2.18172 2.23473 2.24665 2.26203 2.27605 2.30089 2.30707 2.35090 2.38462 2.39453 2.45757 2.47120 2.49176 2.57851 2.60563 2.65694 2.67554 2.68679 2.71277 2.73556 2.78838 2.84894 3.07200 3.09335 3.09532 3.10245 3.10722 3.13962 3.14885 3.16564 3.17777 3.20208 3.20709 3.25125 3.28035 3.28785 3.29599 3.29663 3.34217 3.42997 3.63697 3.64700 3.68427 3.69128 3.73258 3.73997 3.77411 3.79257 3.79925 3.81100 3.82939 3.83561 3.86323 3.87404 3.88026 3.88669 3.89433 3.90450 3.90570 3.96421 3.97322 4.08005 4.24534 4.26468 4.37877 4.64022 4.65627 4.93650 4.95809 4.96309 4.97980 5.00520 5.05532 5.31559 5.35366 5.36555 5.37856 5.41596 5.50985 5.58802 5.60663 5.63665 5.64468 5.66292 5.75967 6.29441 6.32555 6.36063 6.39569 6.44019 6.46705 6.48093 6.57658 6.67648 14.53716 49.84707 49.85542 49.87299 49.89315 49.90835 49.93755 66.82103 66.83549 66.84988 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 B F F F O H H H H H O H O H H H O H O H O H 0.891992 -0.370589 -0.378180 -0.379275 -0.876984 0.580801 0.529782 0.282720 0.274661 0.279485 -0.653381 0.395756 -0.709787 0.274928 0.269311 0.438949 -0.567911 0.291903 -0.605199 0.306873 -0.703623 0.427768 0.00000 0.5415 3.1954 0.7198 3.3200 -44.8778 -60.1480 -62.3850 -3.9843 0.4392 2.0855 10.9258 -4.3444 -6.5814 -3.9843 0.4392 2.0855 16.7425 20.2723 15.6908 -9.1057 8.9572 -40.1202 11.2977 2.2963 2.9635 6.8863 -1416.0406 -613.2063 -230.5173 -82.7590 -31.6618 -88.4665 4.2409 6.6726 17.7873 -489.8746 -388.6049 -151.8104 19.7394 17.1055 28.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF102 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5481784 RMSD=1.181e-09 PG=C01 [X(B1F3H12O6)] 0 0.6446406802 0.5188191891 0.3182852661 0 -0.6186272865 1.0026078988 0.6760562442 0 1.5078022281 1.5756138771 0.0093684677 0 1.1623963967 -0.3143304196 1.3055699359 0 0.5066829661 -0.3223147833 -0.9456732003 0 0.1018064423 -1.2471377177 -0.8231524978 0 0.0442181279 0.173598964 -1.695519497 0 1.9020675155 3.4172089069 -2.6852029819 0 -1.4952352932 -0.0129028825 2.5239796361 0 -1.6798462168 -3.7993554182 2.1886661406 0 -0.5653726491 1.1080443963 -2.8159086887 0 0.0059402274 1.9117595328 -2.7854162037 0 -0.5241866883 -2.6534889763 -0.6721735365 0 -1.0672560001 -3.0123839215 -1.37971049 0 -1.4629426788 1.4142701363 -2.6496338612 0 -0.9912268462 -2.8514368037 0.1817278019 0 -1.0841940751 -0.7802456398 2.9420822333 0 -0.1553910129 -0.688395501 2.6779609968 0 1.1026139728 3.1345265233 -2.2318280388 0 1.3815533494 2.7786348898 -1.3705299426 0 -1.805465868 -3.0277658522 1.6289835302 0 -1.6149628569 -2.2376630747 2.1909960366 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6446,.5188,.3183;-.6186,1.0026,.6761;1.5078,1.5756,.0094;1.1624,-.3143,1.3056;.5067,-.3223,-.9457;.1018,-1.2471,-.8232;.0442,.1736,-1.6955;1.9021,3.4172,-2.6852;-1.4952,-.0129,2.524;-1.6798,-3.7994,2.1887;-.5654,1.108,-2.8159;.0059,1.9118,-2.7854;-.5242,-2.6535,-.6722;-1.0673,-3.0124,-1.3797;-1.4629,1.4143,-2.6496;-.9912,-2.8514,.1817;-1.0842,-.7802,2.9421;-.1554,-.6884,2.678;1.1026,3.1345,-2.2318;1.3816,2.7786,-1.3705;-1.8055,-3.0278,1.629;-1.615,-2.2377,2.191; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF102 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 664.8499052607 22 22 22 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) -0.0204313857 0.000000 1.399249 0.000000 1.399033 2.300980 0.000000 1.391740 2.302750 2.317614 0.000000 1.524510 2.377341 2.348718 2.344807 0.000000 2.171671 2.797858 3.261570 2.554690 1.016973 0.000000 2.129576 2.598267 2.648465 3.239589 1.010977 1.668183 0.000000 4.359212 4.845850 3.287496 5.513417 4.353975 5.335195 3.866792 0.000000 3.118795 2.283533 4.226688 2.939113 4.017699 3.908602 4.495428 7.102318 0.000000 5.248638 5.145194 6.618212 4.582969 5.166702 4.331184 5.817531 9.416130 3.805751 0.000000 3.410937 3.493962 3.535374 4.689874 2.587086 3.156436 1.581158 3.381950 5.534941 7.097210 0.000000 3.461385 3.632965 3.190518 4.798858 2.937088 3.719987 2.051961 2.423163 5.843589 7.758879 0.986553 0.000000 3.522883 3.897908 4.741180 3.496812 2.563565 1.546766 3.059861 6.840495 4.258054 3.291347 4.329715 5.058490 0.000000 4.275883 4.532946 5.441525 4.411527 3.146767 2.189191 3.389041 7.201448 4.941543 3.705118 4.392321 5.232107 0.961425 0.000000 3.748638 3.455799 3.990194 5.052138 3.130277 3.587139 2.172817 3.916162 5.366949 7.116044 0.962836 1.556775 4.619337 4.622179 0.000000 3.748778 3.903441 5.086613 3.512552 3.148210 2.185928 3.707701 7.475718 3.714491 2.323908 4.984443 5.699678 0.993206 1.571551 5.141535 0.000000 3.400110 2.920649 4.568296 2.818230 4.225545 3.975120 4.867287 7.629071 0.965702 3.168195 6.081881 6.421801 4.109196 4.864218 6.018857 3.452250 0.000000 2.768662 2.661147 3.874705 1.939058 3.701767 3.554735 4.462086 7.060641 1.508371 3.498778 5.794643 6.052712 3.901411 4.764149 5.874875 3.407132 0.969985 0.000000 3.681677 3.995440 2.759954 4.940787 3.736185 4.710092 3.189815 0.961553 6.266805 8.681104 2.688858 1.733295 6.211290 6.574112 3.117038 6.785365 6.846672 6.348491 0.000000 2.915802 3.368013 1.835025 4.095848 3.249891 4.259603 2.946234 1.551476 5.588900 8.081460 2.944574 2.155386 5.798924 6.287500 3.404226 6.303753 6.110987 5.547322 0.972780 0.000000 4.505465 4.308198 5.898475 4.034295 4.392534 3.580684 4.972161 8.596261 3.160168 0.961444 6.196759 6.867826 2.660279 3.097972 6.177020 1.669918 2.701075 3.048894 7.831771 7.271070 0.000000 4.026295 3.713096 5.390013 3.492408 4.243658 3.607427 4.865395 8.253750 2.252725 1.563041 6.112650 6.679050 3.091997 3.694607 6.065593 2.191557 1.723343 2.183510 7.470409 6.843013 0.988136 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4142,-.7416,-.3477;.1521,-.8949,1.0183;1.6536,-1.3005,-.6775;-.6211,-1.2603,-1.1198;.5026,.7468,-.6651;-.3815,1.2482,-.6995;1.1659,1.2323,-.0764;4.7407,-.2098,-.3811;-1.9773,-1.5867,1.4672;-4.6263,.6901,-.0437;2.3255,1.8333,.8147;3.0828,1.2213,.6556;-1.7083,2.0419,-.7445;-1.7258,2.9586,-.4552;2.164,1.8142,1.7637;-2.5123,1.6012,-.3628;-2.6595,-1.6508,.7867;-2.1365,-1.7679,-.0217;4.006,-.1852,.2388;3.3207,-.7765,-.1175;-3.765,.779,.3743;-3.4564,-.1365,.5817; 1.2875038 0.5071296 0.4251368 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= 498 RedAO= T EigKep= 4.98D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553029900414 -783.590304798375 -0.037274897961 -783.590503296864 -0.000198498489 -783.590759326852 -0.000256029988 -783.590774965193 -0.000015638341 -783.590776007181 -0.000001041988 -783.590776074000 -0.000000066818 -783.590776085704 -0.000000011704 -783.590776085771 -0.000000000067 -783.590776085874 -0.000000000103 -783.590776086 10 7.810555044606e+02 -3.189403731420e+03 9.599279769986e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2394.100S Fri Sep 30 03:13:14 2022 -24.65219 -24.65051 -24.64404 -19.17666 -19.15486 -19.15022 -19.14829 -19.13645 -19.13497 -6.86335 -1.20655 -1.16642 -1.15913 -1.07688 -1.04710 -1.03897 -1.03203 -1.02772 -1.01473 -0.60327 -0.59655 -0.57076 -0.56351 -0.55905 -0.54742 -0.54010 -0.53132 -0.50803 -0.50136 -0.45770 -0.44210 -0.43696 -0.42921 -0.41779 -0.40942 -0.40409 -0.40221 -0.39151 -0.38136 -0.37656 -0.37143 -0.35308 -0.34575 -0.34471 -0.33718 -0.32826 -0.01684 0.00100 0.02184 0.02711 0.04507 0.05419 0.07282 0.08428 0.10548 0.10968 0.11969 0.12441 0.12667 0.13566 0.14417 0.14629 0.15407 0.16001 0.16830 0.17246 0.17368 0.18319 0.18655 0.19052 0.19483 0.21022 0.21354 0.22177 0.23089 0.24025 0.24474 0.24801 0.25408 0.26081 0.26499 0.26832 0.27853 0.28110 0.29219 0.29423 0.30505 0.31397 0.32350 0.32712 0.34027 0.34270 0.35489 0.36419 0.37794 0.39024 0.39656 0.41342 0.41548 0.43714 0.45005 0.45801 0.45997 0.46967 0.47701 0.48142 0.48938 0.49383 0.51542 0.52615 0.53142 0.53474 0.54218 0.55467 0.57614 0.57950 0.59363 0.61229 0.61913 0.63185 0.65367 0.65613 0.66329 0.67306 0.68039 0.68634 0.71024 0.71113 0.72892 0.74632 0.76315 0.76772 0.78791 0.80674 0.80838 0.81598 0.82956 0.83280 0.84117 0.84737 0.86043 0.87427 0.88244 0.89307 0.90933 0.93034 0.93297 0.93584 0.95679 0.96016 0.97194 0.99063 0.99980 1.01338 1.02371 1.02603 1.03307 1.04008 1.04866 1.06126 1.07634 1.09232 1.09670 1.10072 1.10920 1.11623 1.12688 1.13208 1.13905 1.15286 1.16019 1.16656 1.17946 1.18854 1.19744 1.20259 1.21725 1.23922 1.24365 1.25899 1.27715 1.27898 1.28382 1.29158 1.30824 1.32053 1.32783 1.33194 1.34920 1.35907 1.36544 1.37966 1.38698 1.40569 1.41057 1.41450 1.42520 1.43806 1.45278 1.46019 1.47527 1.48203 1.49490 1.50921 1.52250 1.54209 1.54563 1.54859 1.56395 1.58132 1.60046 1.61594 1.62020 1.63306 1.64711 1.65609 1.67422 1.68051 1.70780 1.71558 1.72614 1.74952 1.77980 1.78464 1.80489 1.81214 1.83165 1.85179 1.90110 1.92548 1.99056 2.00873 2.01144 2.07790 2.12044 2.14701 2.15397 2.18475 2.20229 2.23150 2.23613 2.24842 2.31560 2.36045 2.38342 2.51222 2.57312 2.57752 2.61920 2.66443 2.67526 2.72972 2.73082 2.74763 2.75157 2.77726 2.79727 2.81675 2.82243 2.83596 2.85799 2.89427 2.98561 3.03932 3.07705 3.11559 3.12600 3.14108 3.16400 3.18891 3.21456 3.22103 3.24178 3.27714 3.28327 3.30337 3.31267 3.32462 3.34425 3.36329 3.37974 3.39344 3.40411 3.41826 3.42784 3.43299 3.45253 3.46493 3.47049 3.48094 3.49953 3.53318 3.56522 3.60854 3.62648 3.66787 3.72298 3.73343 3.76654 3.78290 3.81125 3.84291 3.97520 3.98006 3.99211 4.00262 4.05132 4.06164 4.08762 4.12726 4.14535 4.15892 4.17687 4.19543 4.22650 4.28526 4.29606 4.31147 4.32222 4.33267 4.42185 4.59288 4.60850 4.61688 4.62388 4.63241 4.64077 4.65859 4.67283 4.70652 4.71881 4.72380 4.74713 4.76010 4.77218 4.78688 4.80375 4.82585 4.83457 4.84562 4.87032 4.87615 4.91138 4.92985 4.96250 4.96995 4.99186 5.00628 5.05257 5.06354 5.06482 5.08402 5.08706 5.10129 5.10553 5.13165 5.14874 5.15339 5.16026 5.18592 5.19519 5.20479 5.22090 5.25380 5.25628 5.26444 5.27424 5.27765 5.30417 5.36222 5.37717 5.38805 5.40749 5.42433 5.43303 5.44282 5.45153 5.45509 5.48573 5.50439 5.51399 5.53135 5.56514 5.57575 5.57879 5.59250 5.59833 5.60623 5.66208 5.67467 5.69635 5.71714 5.72320 5.74899 5.77379 5.78770 5.80589 5.83753 5.88564 5.93013 6.08663 6.39816 6.47199 6.49252 6.51334 6.55446 6.57881 6.64604 6.64862 6.65113 6.65687 6.69571 6.72395 6.72777 6.74763 6.77486 6.78573 6.86998 6.90821 6.92446 6.93534 6.94098 6.95098 6.95967 6.98733 6.99725 7.01685 7.02473 7.03006 7.05592 7.06716 7.08608 7.14697 7.18277 7.23826 7.33922 7.36291 7.43747 7.44559 7.47725 7.64322 8.02594 8.04476 14.33922 14.36335 14.36737 14.37332 14.38434 14.38650 14.38701 14.39426 14.41000 14.42058 14.42730 14.43321 14.44436 14.44613 14.46191 14.47032 14.47065 14.57601 14.64567 14.64963 14.65416 14.65790 14.66010 14.79241 14.95138 15.03182 15.03725 15.05030 15.05794 15.09755 16.00841 19.32986 19.35029 19.36992 19.37118 19.37893 19.38979 19.40826 19.44226 19.45370 19.46201 19.47830 19.56823 19.59183 19.61692 19.63818 49.97995 49.99420 50.00763 50.01377 50.02143 50.08495 66.98776 67.07414 67.07736 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 B F F F O H H H H H O H O H H H O H O H O H 1.167443 -0.378649 -0.454796 -0.400646 -1.107437 0.635055 0.593564 0.239063 0.271553 0.237613 -0.673937 0.433182 -0.709269 0.226179 0.229412 0.483546 -0.593391 0.300183 -0.623447 0.371402 -0.712403 0.465781 -0.00000 0.5310 3.2094 0.6978 3.3270 -44.6001 -59.5260 -61.7764 -3.6553 0.5070 1.9688 10.7007 -4.2252 -6.4755 -3.6553 0.5070 1.9688 16.6245 20.2860 15.0960 -9.0220 9.0498 -37.5521 10.7994 2.2039 2.8436 6.6873 -1414.4842 -609.5109 -229.1359 -77.7810 -29.0640 -83.6229 4.3819 6.8589 17.0344 -484.6806 -385.6815 -150.5945 18.3869 15.8430 27.1544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF102 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5907761 RMSD=2.659e-09 Dipole=-0.5620164,-0.3769279,-1.1204472 Quadrupole=-2.237313,4.206877,-1.969564,4.6240216,-0.5892502,-4.777045 PG=C01 [X(B1F3H12O6)] 0 0.6446406802 0.5188191891 0.3182852661 0 -0.6186272865 1.0026078988 0.6760562442 0 1.5078022281 1.5756138771 0.0093684677 0 1.1623963967 -0.3143304196 1.3055699359 0 0.5066829661 -0.3223147833 -0.9456732003 0 0.1018064423 -1.2471377177 -0.8231524978 0 0.0442181279 0.173598964 -1.695519497 0 1.9020675155 3.4172089069 -2.6852029819 0 -1.4952352932 -0.0129028825 2.5239796361 0 -1.6798462168 -3.7993554182 2.1886661406 0 -0.5653726491 1.1080443963 -2.8159086887 0 0.0059402274 1.9117595328 -2.7854162037 0 -0.5241866883 -2.6534889763 -0.6721735365 0 -1.0672560001 -3.0123839215 -1.37971049 0 -1.4629426788 1.4142701363 -2.6496338612 0 -0.9912268462 -2.8514368037 0.1817278019 0 -1.0841940751 -0.7802456398 2.9420822333 0 -0.1553910129 -0.688395501 2.6779609968 0 1.1026139728 3.1345265233 -2.2318280388 0 1.3815533494 2.7786348898 -1.3705299426 0 -1.805465868 -3.0277658522 1.6289835302 0 -1.6149628569 -2.2376630747 2.1909960366