Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-BF3 CONF30 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.7831;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6145,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212266/Gau-3204.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212266/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF30/ #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 CONF30 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 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4 1.3889 1.3664 1.5331 1.0479 0.9951 1.4314 1.6608 0.9608 0.9636 1.7071 0.9857 0.9933 0.9597 1.6662 0.9984 0.9617 1.6097 0.966 0.9678 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.0262 111.8524 108.8488 113.7027 106.5688 106.5846 114.8826 114.4131 111.7674 100.4762 118.1111 106.9472 109.0957 106.6894 106.7338 103.7175 103.6172 112.5557 108.9414 103.9004 102.5276 107.9978 106.7807 117.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 14 6 7 10 12 14 13 11 21 19 21 13 11 21 19 21 4 2 4 1 2 4 2 4 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.4202 171.7296 168.6488 172.46 178.2442 177.3799 183.4327 177.874 176.8192 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 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 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 8 20 8 20 10 22 10 22 14 22 14 22 -87.6623 43.5956 154.8885 -73.8536 33.1382 164.3961 30.4725 145.6231 159.9722 -84.8772 83.2827 -30.9749 -48.3835 -162.6411 -96.0538 11.8865 141.9811 -110.0786 -0.0381 119.6935 113.2809 -126.9875 -58.5677 174.7375 51.0694 -75.6253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 684.0340858083 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= 1.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00207 0.00241 0.00408 0.00655 0.00760 0.00968 0.01111 0.01514 0.01765 0.02051 0.02593 0.02776 0.03079 0.03245 0.03893 0.04808 0.04955 0.05438 0.05805 0.06182 0.06768 0.07198 0.08364 0.08405 0.09046 0.09699 0.09975 0.10816 0.11471 0.12546 0.13097 0.13788 0.14703 0.15776 0.17349 0.18100 0.23617 0.25125 0.25293 0.28878 0.29884 0.40635 0.42273 0.45854 0.48180 0.48700 0.50408 0.50990 0.52672 0.54100 0.54431 0.55237 0.55541 0.55717 0.56162 0.56278 0.58519 1.37432 9.57859 -9.62656910e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.66386 2.64773 2.58678 2.91206 1.94935 1.87403 2.82843 3.21511 1.81883 1.83253 3.26319 1.86556 1.87882 1.81900 3.17924 1.87332 1.82060 3.16281 1.83426 1.84165 1.81494 1.90481 1.96425 1.88383 1.99219 1.85668 1.85532 1.97571 1.98697 1.94544 1.78465 2.10449 1.87092 1.93875 1.92643 1.86941 1.85445 1.80424 1.99917 2.07769 1.84710 1.80419 1.90047 1.88415 2.26686 3.10436 2.94036 2.91893 2.89818 2.94262 3.12330 3.06753 3.19008 3.10070 3.06625 -1.38940 0.85618 2.85140 -1.18620 0.72182 2.96740 0.54016 2.59799 2.74743 -1.47792 1.51942 -0.54168 -0.73899 -2.80010 -1.97339 0.01514 2.11989 -2.17477 -0.06226 2.25511 1.99434 -1.97148 -0.91917 2.83708 1.01258 -1.51436 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00016 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00012 0.00010 -0.00008 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 0.00009 -0.00007 0.00011 -0.00003 -0.00003 0.00011 0.00029 0.00001 -0.00001 -0.00043 0.00004 0.00000 -0.00001 0.00006 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00008 -0.00001 -0.00005 -0.00002 -0.00001 -0.00035 0.00004 -0.00002 -0.00023 0.00017 -0.00004 -0.00002 -0.00004 0.00008 -0.00009 0.00003 -0.00024 -0.00064 -0.00005 -0.00018 0.00023 0.00006 0.00109 -0.00007 -0.00021 -0.00008 0.00028 -0.00011 0.00016 -0.00005 0.00003 0.00013 -0.00019 0.00001 -0.00030 0.00001 -0.00030 0.00009 -0.00022 0.00011 -0.00007 -0.00043 -0.00061 0.00035 0.00027 0.00055 0.00048 0.00055 0.00012 0.00041 -0.00002 -0.00069 0.00111 -0.00073 0.00106 0.00065 -0.00135 0.00052 -0.00149 0.00006 -0.00003 -0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00009 -0.00000 -0.00000 -0.00012 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00009 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00005 0.00004 0.00007 -0.00000 0.00008 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00037 -0.00003 0.00001 -0.00013 0.00002 0.00000 -0.00011 0.00001 0.00018 0.00001 0.00002 -0.00007 -0.00001 -0.00011 0.00003 0.00015 0.00017 0.00009 0.00017 0.00010 0.00013 0.00005 0.00012 0.00020 0.00010 0.00017 0.00029 0.00030 0.00040 0.00041 0.00001 -0.00018 -0.00011 -0.00030 -0.00025 -0.00037 -0.00028 -0.00040 -0.00018 -0.00007 -0.00016 -0.00006 -0.00007 0.00007 -0.00007 0.00005 -0.00003 -0.00002 0.00012 0.00020 0.00000 -0.00002 -0.00055 0.00004 0.00002 -0.00000 0.00001 -0.00004 -0.00001 -0.00012 0.00000 -0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00031 -0.00001 -0.00007 -0.00019 0.00024 -0.00005 0.00006 -0.00008 0.00007 -0.00012 0.00004 -0.00027 -0.00101 -0.00008 -0.00017 0.00010 0.00008 0.00109 -0.00018 -0.00020 0.00011 0.00029 -0.00010 0.00008 -0.00006 -0.00008 0.00016 -0.00004 0.00018 -0.00021 0.00019 -0.00020 0.00023 -0.00016 0.00023 0.00013 -0.00033 -0.00043 0.00063 0.00057 0.00095 0.00089 0.00056 -0.00006 0.00031 -0.00031 -0.00094 0.00074 -0.00101 0.00066 0.00047 -0.00143 0.00035 -0.00154 2.66379 2.64779 2.58671 2.91210 1.94933 1.87401 2.82855 3.21531 1.81884 1.83251 3.26265 1.86560 1.87883 1.81899 3.17925 1.87328 1.82058 3.16269 1.83427 1.84164 1.81492 1.90482 1.96429 1.88382 1.99216 1.85666 1.85533 1.97540 1.98696 1.94537 1.78446 2.10474 1.87087 1.93882 1.92635 1.86948 1.85433 1.80428 1.99890 2.07668 1.84702 1.80402 1.90057 1.88423 2.26794 3.10418 2.94016 2.91904 2.89847 2.94252 3.12339 3.06747 3.19000 3.10086 3.06621 -1.38922 0.85597 2.85159 -1.18640 0.72204 2.96724 0.54039 2.59812 2.74710 -1.47835 1.52006 -0.54111 -0.73804 -2.79921 -1.97283 0.01508 2.12020 -2.17508 -0.06320 2.25584 1.99333 -1.97082 -0.91870 2.83565 1.01294 -1.51590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000032 0.001785 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.811994e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4097 1.4011 1.3689 1.541 1.0316 0.9917 1.4967 1.7014 0.9625 0.9697 1.7268 0.9872 0.9942 0.9626 1.6824 0.9913 0.9634 1.6737 0.9707 0.9746 0.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.1376 112.543 107.9356 114.144 106.3797 106.3021 113.1997 113.8452 111.4657 102.2528 120.5787 107.1958 111.0825 110.3761 107.1095 106.2521 103.3753 114.544 119.0431 105.8312 103.3724 108.8891 107.9536 129.8814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 10 12 14 6 7 10 12 13 11 21 19 21 13 11 21 19 4 2 4 1 2 4 2 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 168.4703 167.2425 166.0534 168.5997 178.9521 175.7564 182.778 177.657 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 14 22 14 -79.6069 49.0555 163.3732 -67.9644 41.3572 170.0196 30.9486 148.8539 157.4162 -84.6785 87.0566 -31.036 -42.3412 -160.4338 -113.0671 0.8672 121.4607 -124.605 -3.5671 129.208 114.2673 -112.9576 -52.6644 162.5527 58.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0223602410 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.783;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6146,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; 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0.000000 1.409655 0.000000 1.401117 2.290257 0.000000 1.368864 2.310944 2.325061 0.000000 1.540994 2.387401 2.357019 2.330810 0.000000 2.165913 2.812511 3.261238 2.488260 1.031553 0.000000 2.143296 2.583103 2.678897 3.210477 0.991695 1.672206 0.000000 3.866537 3.412984 3.237930 5.133557 4.387463 5.270113 3.903035 0.000000 3.053530 1.929303 3.969395 3.912797 3.170467 3.257500 2.913870 3.922830 0.000000 4.315567 3.662284 5.502611 4.803337 3.793163 3.285049 3.617412 5.935029 2.204433 0.000000 3.441900 3.351371 3.619357 4.703331 2.678821 3.261290 1.701365 3.255813 3.011616 3.914776 0.000000 3.356322 3.212963 3.205552 4.708511 2.993738 3.773995 2.145018 2.308461 3.204228 4.571079 0.994227 0.000000 3.414498 3.828170 4.650810 3.288697 2.527779 1.496739 3.045510 6.618199 3.877997 3.049963 4.425141 5.076645 0.000000 3.834954 3.895097 5.133241 3.854142 3.027740 2.071324 3.326311 6.685114 3.478700 2.201275 4.423927 5.133960 0.991320 0.000000 4.263731 4.299111 4.325715 5.490067 3.321626 3.853020 2.342528 3.832056 3.899236 4.523434 0.962572 1.575085 4.941545 4.960720 0.000000 3.516215 3.972958 4.797729 3.013997 2.991709 2.042681 3.694360 7.035114 4.277529 3.581917 5.176960 5.726886 0.963418 1.572527 5.765674 0.000000 3.785834 2.826248 4.680856 4.669220 3.546824 3.523586 3.106527 4.368768 0.969731 1.726807 2.885317 3.289348 3.984884 3.431728 3.631880 4.535178 0.000000 3.692420 2.957724 4.394263 4.757413 3.228011 3.377246 2.558274 3.908989 1.522506 2.305758 1.975838 2.469670 4.078095 3.669459 2.675042 4.755281 0.970650 0.000000 3.470797 3.330932 2.752895 4.785062 3.764757 4.708019 3.239646 0.962486 3.948659 5.775935 2.657607 1.682382 6.124145 6.284730 3.163816 6.592406 4.343181 3.745459 0.000000 2.736601 2.841964 1.824820 3.974846 3.270617 4.254285 2.988785 1.545289 3.917594 5.747044 2.957820 2.130392 5.703209 5.975836 3.573486 6.064891 4.471601 3.981338 0.974557 0.000000 4.687777 4.233999 5.967207 4.938962 4.064966 3.335122 4.054171 6.775705 3.058900 0.987210 4.603898 5.324121 2.650951 1.673685 5.151762 3.111743 2.697749 3.206218 6.552033 6.437246 0.000000 5.610078 5.130798 6.857238 5.889759 4.891751 4.157570 4.785209 7.466751 3.777252 1.575285 5.139768 5.923345 3.382763 2.405209 5.571548 3.875826 3.232678 3.699118 7.251250 7.219953 0.960425 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:-.7713,-1.2282,-.2576;-.5186,-.3248,-1.3098;-2.144,-1.2343,.0229;-.2423,-2.4687,-.4926;-.0718,-.6921,1.0065;.9399,-.8924,1.027;-.2561,.2647,1.1914;-3.2522,1.6722,-.8764;.609,1.2372,-1.4156;2.6693,1.3488,-.6396;-.7475,1.8935,1.1919;-1.6491,1.842,.7759;2.4027,-1.2084,1.0011;2.9117,-.5022,.5269;-.8431,2.3759,2.0193;2.5591,-2.0346,.531;1.104,1.9711,-1.0197;.5678,2.2128,-.2475;-3.0694,1.3584,.015;-2.9677,.392,-.059;3.4487,.8104,-.3619;4.1786,1.4114,-.193; 1.0058640 0.6746681 0.5021792 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= 1.50D-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 6.11779276e-01 1.59418576e+00 8.84365177e-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 0.001637036 -0.001512701 -0.002031107 -0.009638599 0.002212392 0.003233952 0.001739591 0.006497251 -0.005738118 0.003772709 -0.005369179 0.003231339 -0.002405272 -0.001247569 -0.001844298 0.000527916 0.003400944 -0.000758926 0.002018646 -0.000854530 0.001706652 -0.000788563 0.002615725 0.002682009 0.004925038 0.003212401 0.001288972 -0.001780402 0.001784634 -0.000044580 -0.001005661 -0.001918498 0.003051300 -0.000121840 0.001730444 -0.001057639 -0.000418365 -0.001579710 -0.000273729 0.000868315 -0.000775792 0.000126013 -0.001736375 -0.000272608 -0.002767206 0.002146618 -0.001331569 0.001693314 -0.002065254 -0.002241168 0.001453453 0.000582789 0.001427276 -0.004589500 -0.001721270 -0.000984552 -0.001618127 0.005204624 -0.001739485 0.001220261 0.001567243 -0.000881549 0.000572924 -0.003308923 -0.002172155 0.000463040 0.009638599 0.002673755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551656530932 -783.551657150207 -0.000000619276 -783.551657144942 0.000000005265 -783.551657160986 -0.000000016044 -783.551657161138 -0.000000000151 -783.551657161162 -0.000000000024 -783.551657161 6 7.811775569576e+02 -3.223786013471e+03 9.767945633276e+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) PT12909.800S Fri Sep 30 01:43:22 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 0.939406 -0.409625 -0.368427 -0.352548 -0.926798 0.587208 0.482876 0.258124 0.259562 0.411333 -0.782482 0.427062 -0.690325 0.453707 0.302904 0.279626 -0.537124 0.321515 -0.527495 0.287579 -0.700318 0.284240 -0.00000 -24.65544 -24.65303 -24.64426 -19.18477 -19.17152 -19.15814 -19.15320 -19.13963 -19.13570 -6.87468 -1.21097 -1.16840 -1.16525 -1.08477 -1.06171 -1.04460 -1.04284 -1.03097 -1.01835 -0.61203 -0.59934 -0.58500 -0.57101 -0.56857 -0.55544 -0.55074 -0.53031 -0.51318 -0.50419 -0.47145 -0.45060 -0.44247 -0.42409 -0.41881 -0.41318 -0.40855 -0.40450 -0.39297 -0.38715 -0.37712 -0.37408 -0.36872 -0.35315 -0.34984 -0.34036 -0.33061 -0.02237 0.00343 0.02041 0.02997 0.04946 0.05682 0.07241 0.08576 0.09066 0.10206 0.11716 0.12257 0.13346 0.13747 0.14367 0.15005 0.15406 0.15785 0.16837 0.17533 0.18705 0.19382 0.19730 0.20511 0.21291 0.21567 0.21928 0.22378 0.23467 0.24587 0.25421 0.25866 0.26417 0.26743 0.27254 0.27615 0.28248 0.28878 0.29829 0.30489 0.30783 0.31664 0.33261 0.34257 0.34945 0.36180 0.37320 0.37762 0.38261 0.41750 0.42520 0.44547 0.47456 0.47692 0.48578 0.49473 0.50310 0.50957 0.51163 0.53869 0.54428 0.54777 0.55320 0.55787 0.58046 0.58184 0.60020 0.61834 0.63752 0.64967 0.67907 0.76458 0.89770 0.90813 0.92426 0.93782 0.94545 0.96344 0.97477 0.99443 1.00504 1.01320 1.01832 1.03022 1.03143 1.05189 1.05816 1.06676 1.08759 1.09896 1.13234 1.14674 1.20631 1.22495 1.24788 1.25042 1.27632 1.28806 1.29464 1.31102 1.31961 1.33358 1.34411 1.35801 1.37094 1.37388 1.38787 1.39713 1.40165 1.41085 1.41521 1.42730 1.43759 1.44537 1.47567 1.49434 1.49990 1.52258 1.53613 1.55857 1.57059 1.59392 1.60204 1.62301 1.65864 1.66575 1.69144 1.70722 1.72667 1.74335 1.80228 1.80940 1.86899 1.93636 1.95402 1.99277 2.00081 2.00794 2.02109 2.06386 2.08700 2.16109 2.20668 2.20739 2.26193 2.27011 2.29013 2.30536 2.32729 2.34704 2.37883 2.40980 2.44991 2.51232 2.52525 2.55888 2.59903 2.65731 2.67016 2.69811 2.73324 2.75852 2.82309 2.85178 3.04315 3.08425 3.09238 3.10092 3.11303 3.11919 3.14600 3.15524 3.18542 3.19800 3.21856 3.25506 3.27581 3.28120 3.28563 3.29233 3.36195 3.42005 3.62966 3.65117 3.66992 3.70630 3.72407 3.75865 3.77183 3.79533 3.80080 3.81504 3.82996 3.83402 3.86169 3.86947 3.88066 3.89018 3.89689 3.91018 3.91400 3.96212 3.98349 4.07707 4.25136 4.26581 4.38738 4.63715 4.65361 4.94677 4.96133 4.97523 4.99150 5.00886 5.06083 5.31619 5.34591 5.36930 5.39844 5.44464 5.47745 5.60235 5.62803 5.64168 5.64821 5.66315 5.76123 6.31095 6.32734 6.35995 6.39772 6.41909 6.45193 6.47382 6.62867 6.64724 14.54868 49.85041 49.86280 49.87051 49.90087 49.90836 49.93768 66.82165 66.83653 66.84872 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 0.930154 -0.406117 -0.361263 -0.337665 -0.881927 0.575527 0.479855 0.268794 0.263581 0.402708 -0.774362 0.423953 -0.685165 0.437830 0.306830 0.278414 -0.555136 0.324762 -0.573324 0.296492 -0.710154 0.296212 -0.00000 4.98683311e-01 1.59920602e+00 7.09444077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2675 4.0648 1.8032 4.6239 -53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967 4.9430 -2.2953 -2.6477 -5.3608 3.6787 4.1967 39.9271 12.3805 5.6738 12.0322 19.4882 -16.8515 -19.0339 14.1401 16.4787 9.0714 -1224.9396 -834.9345 -289.8378 78.8920 73.0355 -47.9246 37.7731 -9.5087 42.5847 -300.9981 -298.5109 -171.8417 -14.1738 11.7529 -16.4531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5516572 6.379E-9 1.293E-5 -4.2524716,5.29969,-1.0472183,0.6314952,3.8703974,-2.0579223 C01 [X(B1F3H12O6)] -1.6154781 -0.261911 -0.7944112 0.000030170 -0.000020652 -0.000034661 0.000003167 0.000013149 0.000020963 -0.000019952 -0.000002764 0.000001619 -0.000014368 0.000006725 -0.000000637 0.000026116 0.000006772 0.000010845 0.000001986 0.000013596 -0.000007698 -0.000020611 0.000001539 0.000004454 -0.000012093 -0.000012034 -0.000000331 -0.000015052 -0.000010210 -0.000002323 0.000013204 0.000015984 -0.000013447 0.000021898 -0.000010969 -0.000012098 -0.000002870 0.000014294 0.000002848 -0.000012882 0.000001306 0.000002568 -0.000005383 0.000003657 0.000012496 -0.000007761 0.000004910 -0.000000782 -0.000000198 0.000000747 -0.000000100 -0.000002885 -0.000002956 0.000019348 0.000001759 -0.000012004 0.000003101 0.000032810 -0.000003124 -0.000002711 -0.000005951 0.000002273 -0.000007009 -0.000010779 -0.000023275 -0.000013092 -0.000000324 0.000013035 0.000016646 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:1.3365,.3835,.1996;.3303,.9109,1.0343;1.8646,1.4133,-.5902;2.2771,-.3265,.8959;.6737,-.6127,-.7714;.491,-1.5344,-.3459;-.1333,-.2552,-1.2235;-.4913,3.616,-.8778;-1.5391,.4729,1.2227;-2.3409,-1.5783,1.3184;-1.4648,.6439,-1.7832;-1.117,1.575,-1.7563;.247,-2.85,.3248;-.6285,-2.8564,.7896;-1.8182,.4975,-2.6665;.9228,-3.0174,.9908;-2.3728,.0969,.9004;-2.3456,.275,-.0534;-.2031,2.9692,-1.5297;.6511,2.6287,-1.2069;-2.1067,-2.5201,1.499;-2.9193,-3.0321,1.5015; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-BF3 CONF30 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:1.3365,.3836,.1996;.3303,.9109,1.0343;1.8646,1.4133,-.5902;2.2771,-.3265,.8959;.6737,-.6127,-.7714;.491,-1.5344,-.3459;-.1333,-.2552,-1.2235;-.4913,3.616,-.8778;-1.5391,.4729,1.2227;-2.3409,-1.5783,1.3184;-1.4648,.6439,-1.7832;-1.117,1.575,-1.7563;.247,-2.85,.3248;-.6285,-2.8564,.7896;-1.8182,.4975,-2.6665;.9228,-3.0174,.9908;-2.3728,.0969,.9004;-2.3456,.275,-.0534;-.2031,2.9692,-1.5297;.6511,2.6287,-1.2069;-2.1067,-2.5201,1.499;-2.9193,-3.0321,1.5015; Optimization 6Agua-BF3 CONF30 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/CONF30/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 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4097 1.4011 1.3689 1.541 1.0316 0.9917 1.4967 1.7014 0.9625 0.9697 1.7268 0.9872 0.9942 0.9626 1.6824 0.9913 0.9634 1.6737 0.9707 0.9746 0.9604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 14 22 22 109.1376 112.543 107.9356 114.144 106.3797 106.3021 113.1997 113.8452 111.4657 102.2528 120.5787 107.1958 111.0825 110.3761 107.1095 106.2521 103.3753 114.544 119.0431 105.8312 103.3724 108.8891 107.9536 129.8814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 14 6 7 10 12 14 13 11 21 19 21 13 11 21 19 21 4 2 4 1 2 4 2 4 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4703 167.2425 166.0534 168.5997 178.9521 175.7564 182.778 177.657 175.6832 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 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 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 8 20 8 20 10 22 10 22 14 22 14 22 -79.6069 49.0555 163.3732 -67.9644 41.3572 170.0196 30.9486 148.8539 157.4162 -84.6785 87.0566 -31.036 -42.3412 -160.4338 -113.0671 0.8672 121.4607 -124.605 -3.5671 129.208 114.2673 -112.9576 -52.6644 162.5527 58.0167 -86.7662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00114 0.00166 0.00273 0.00476 0.00571 0.00748 0.00832 0.00989 0.01049 0.01353 0.01449 0.01547 0.01770 0.01944 0.02035 0.02122 0.02413 0.02529 0.02767 0.02836 0.03207 0.03280 0.03556 0.03742 0.03958 0.05444 0.05973 0.06268 0.06786 0.07097 0.08383 0.08875 0.10303 0.10476 0.11695 0.12408 0.12944 0.19540 0.20267 0.21117 0.28379 0.31995 0.35039 0.35868 0.41343 0.42793 0.43940 0.44221 0.46357 0.48258 0.49712 0.50767 0.53526 0.53804 0.53921 0.54588 0.61105 1.14525 2.28374 Angle between quadratic step and forces= 84.30 degrees. 1 2 3 0.00134796 0.00001028 0.00000000 0.00000430 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.66386 2.64773 2.58678 2.91206 1.94935 1.87403 2.82843 3.21511 1.81883 1.83253 3.26319 1.86556 1.87882 1.81900 3.17924 1.87332 1.82060 3.16281 1.83426 1.84165 1.81494 1.90481 1.96425 1.88383 1.99219 1.85668 1.85532 1.97571 1.98697 1.94544 1.78465 2.10449 1.87092 1.93875 1.92643 1.86941 1.85445 1.80424 1.99917 2.07769 1.84710 1.80419 1.90047 1.88415 2.26686 3.10436 2.94036 2.91893 2.89818 2.94262 3.12330 3.06753 3.19008 3.10070 3.06625 -1.38940 0.85618 2.85140 -1.18620 0.72182 2.96740 0.54016 2.59799 2.74743 -1.47792 1.51942 -0.54168 -0.73899 -2.80010 -1.97339 0.01514 2.11989 -2.17477 -0.06226 2.25511 1.99434 -1.97148 -0.91917 2.83708 1.01258 -1.51436 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00016 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00012 0.00010 -0.00008 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00003 -0.00007 -0.00013 -0.00017 0.00010 0.00057 -0.00085 0.00001 -0.00002 -0.00082 0.00002 0.00009 0.00000 -0.00036 -0.00007 -0.00001 -0.00007 0.00000 -0.00002 -0.00005 -0.00006 -0.00010 0.00003 0.00009 -0.00004 0.00009 0.00012 -0.00003 -0.00019 0.00022 0.00068 0.00005 0.00087 0.00004 -0.00001 0.00014 0.00003 -0.00038 -0.00190 -0.00008 -0.00021 -0.00016 0.00030 0.00387 0.00016 0.00003 0.00004 0.00006 -0.00080 0.00018 -0.00001 -0.00011 0.00035 -0.00008 0.00071 0.00052 0.00078 0.00060 0.00066 0.00047 -0.00048 0.00014 -0.00048 0.00014 0.00041 -0.00020 0.00043 -0.00018 0.00195 0.00082 0.00088 -0.00024 -0.00017 0.00510 0.00014 0.00541 0.00001 -0.00629 -0.00003 -0.00633 0.00015 -0.00003 -0.00007 -0.00013 -0.00017 0.00010 0.00057 -0.00085 0.00001 -0.00002 -0.00082 0.00002 0.00009 0.00000 -0.00036 -0.00007 -0.00001 -0.00007 0.00000 -0.00002 -0.00005 -0.00006 -0.00010 0.00003 0.00009 -0.00004 0.00009 0.00012 -0.00003 -0.00019 0.00022 0.00068 0.00005 0.00087 0.00004 -0.00001 0.00014 0.00003 -0.00038 -0.00190 -0.00008 -0.00021 -0.00017 0.00029 0.00387 0.00016 0.00003 0.00004 0.00006 -0.00080 0.00018 -0.00001 -0.00011 0.00035 -0.00008 0.00071 0.00052 0.00078 0.00060 0.00066 0.00047 -0.00048 0.00014 -0.00048 0.00014 0.00041 -0.00020 0.00043 -0.00018 0.00195 0.00082 0.00088 -0.00024 -0.00017 0.00511 0.00013 0.00542 0.00000 -0.00629 -0.00003 -0.00633 2.66402 2.64770 2.58671 2.91193 1.94919 1.87413 2.82899 3.21426 1.81885 1.83250 3.26237 1.86557 1.87890 1.81900 3.17888 1.87325 1.82059 3.16274 1.83426 1.84163 1.81489 1.90475 1.96414 1.88386 1.99228 1.85663 1.85541 1.97582 1.98695 1.94526 1.78487 2.10518 1.87097 1.93963 1.92647 1.86940 1.85459 1.80427 1.99879 2.07580 1.84702 1.80398 1.90031 1.88444 2.27073 3.10452 2.94040 2.91898 2.89824 2.94182 3.12348 3.06752 3.18997 3.10105 3.06617 -1.38869 0.85670 2.85218 -1.18560 0.72247 2.96787 0.53968 2.59813 2.74695 -1.47778 1.51984 -0.54188 -0.73856 -2.80028 -1.97145 0.01596 2.12077 -2.17501 -0.06243 2.26021 1.99448 -1.96607 -0.91916 2.83079 1.01255 -1.52069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000032 0.008018 0.001349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.863281e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 682.2844014200 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) -0.0221653950 0.000000 1.409655 0.000000 1.401117 2.290257 0.000000 1.368864 2.310944 2.325061 0.000000 1.540994 2.387401 2.357019 2.330810 0.000000 2.165913 2.812511 3.261238 2.488260 1.031553 0.000000 2.143296 2.583103 2.678897 3.210477 0.991695 1.672206 0.000000 3.866537 3.412984 3.237930 5.133557 4.387463 5.270113 3.903035 0.000000 3.053530 1.929303 3.969395 3.912797 3.170467 3.257500 2.913870 3.922830 0.000000 4.315567 3.662284 5.502611 4.803337 3.793163 3.285049 3.617412 5.935029 2.204433 0.000000 3.441900 3.351371 3.619357 4.703331 2.678821 3.261290 1.701365 3.255813 3.011616 3.914776 0.000000 3.356322 3.212963 3.205552 4.708511 2.993738 3.773995 2.145018 2.308461 3.204228 4.571079 0.994227 0.000000 3.414498 3.828170 4.650810 3.288697 2.527779 1.496739 3.045510 6.618199 3.877997 3.049963 4.425141 5.076645 0.000000 3.834954 3.895097 5.133241 3.854142 3.027740 2.071324 3.326311 6.685114 3.478700 2.201275 4.423927 5.133960 0.991320 0.000000 4.263731 4.299111 4.325715 5.490067 3.321626 3.853020 2.342528 3.832056 3.899236 4.523434 0.962572 1.575085 4.941545 4.960720 0.000000 3.516215 3.972958 4.797729 3.013997 2.991709 2.042681 3.694360 7.035114 4.277529 3.581917 5.176960 5.726886 0.963418 1.572527 5.765674 0.000000 3.785834 2.826248 4.680856 4.669220 3.546824 3.523586 3.106527 4.368768 0.969731 1.726807 2.885317 3.289348 3.984884 3.431728 3.631880 4.535178 0.000000 3.692420 2.957724 4.394263 4.757413 3.228011 3.377246 2.558274 3.908989 1.522506 2.305758 1.975838 2.469670 4.078095 3.669459 2.675042 4.755281 0.970650 0.000000 3.470797 3.330932 2.752895 4.785062 3.764757 4.708019 3.239646 0.962486 3.948659 5.775935 2.657607 1.682382 6.124145 6.284730 3.163816 6.592406 4.343181 3.745459 0.000000 2.736601 2.841964 1.824820 3.974846 3.270617 4.254285 2.988785 1.545289 3.917594 5.747044 2.957820 2.130392 5.703209 5.975836 3.573486 6.064891 4.471601 3.981338 0.974557 0.000000 4.687777 4.233999 5.967207 4.938962 4.064966 3.335122 4.054171 6.775705 3.058900 0.987210 4.603898 5.324121 2.650951 1.673685 5.151762 3.111743 2.697749 3.206218 6.552033 6.437246 0.000000 5.610078 5.130798 6.857238 5.889759 4.891751 4.157570 4.785209 7.466751 3.777252 1.575285 5.139768 5.923345 3.382763 2.405209 5.571548 3.875826 3.232678 3.699118 7.251250 7.219953 0.960425 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:-.7713,-1.2282,-.2576;-.5186,-.3248,-1.3098;-2.144,-1.2343,.0229;-.2423,-2.4687,-.4926;-.0718,-.6921,1.0065;.9399,-.8924,1.027;-.2561,.2647,1.1914;-3.2522,1.6722,-.8764;.609,1.2372,-1.4156;2.6693,1.3488,-.6396;-.7475,1.8935,1.1919;-1.6491,1.842,.7759;2.4027,-1.2084,1.0011;2.9117,-.5022,.5269;-.8431,2.3759,2.0193;2.5591,-2.0346,.531;1.104,1.9711,-1.0197;.5678,2.2128,-.2475;-3.0694,1.3584,.015;-2.9677,.392,-.059;3.4487,.8104,-.3619;4.1786,1.4114,-.193; 1.0058640 0.6746681 0.5021792 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= 1.50D-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 -783.551657161155 -783.551657161 1 7.811775513949e+02 -3.223786000795e+03 9.767945562136e+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= 3.18D+01 1.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.98D+00 1.98D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.05D-02 1.83D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.61D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.19D-07 3.09D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-13 3.34D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 7.84D-17 1.62D-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 66.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.348 -1.807 67.323 0.778 -0.179 58.073 80.790 -1.218 79.786 0.722 0.800 72.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3550.800S Fri Sep 30 01:51:30 2022 -24.65544 -24.65303 -24.64426 -19.18477 -19.17152 -19.15814 -19.15320 -19.13963 -19.13570 -6.87468 -1.21097 -1.16840 -1.16525 -1.08477 -1.06171 -1.04460 -1.04284 -1.03097 -1.01835 -0.61203 -0.59934 -0.58500 -0.57101 -0.56857 -0.55544 -0.55074 -0.53031 -0.51318 -0.50419 -0.47145 -0.45060 -0.44247 -0.42409 -0.41881 -0.41318 -0.40855 -0.40450 -0.39297 -0.38715 -0.37712 -0.37408 -0.36872 -0.35315 -0.34984 -0.34036 -0.33061 -0.02237 0.00343 0.02041 0.02997 0.04946 0.05682 0.07241 0.08576 0.09066 0.10206 0.11716 0.12257 0.13346 0.13747 0.14367 0.15005 0.15406 0.15785 0.16837 0.17533 0.18705 0.19382 0.19730 0.20511 0.21291 0.21567 0.21928 0.22378 0.23467 0.24587 0.25421 0.25866 0.26417 0.26743 0.27254 0.27615 0.28248 0.28878 0.29829 0.30489 0.30783 0.31664 0.33261 0.34257 0.34945 0.36180 0.37320 0.37762 0.38261 0.41750 0.42520 0.44547 0.47456 0.47692 0.48578 0.49473 0.50310 0.50957 0.51163 0.53869 0.54428 0.54777 0.55320 0.55787 0.58046 0.58184 0.60020 0.61834 0.63752 0.64967 0.67907 0.76458 0.89770 0.90813 0.92426 0.93782 0.94545 0.96344 0.97477 0.99443 1.00504 1.01320 1.01832 1.03022 1.03143 1.05189 1.05816 1.06676 1.08759 1.09896 1.13234 1.14674 1.20631 1.22495 1.24788 1.25042 1.27632 1.28806 1.29464 1.31102 1.31961 1.33358 1.34411 1.35801 1.37094 1.37388 1.38787 1.39713 1.40165 1.41085 1.41521 1.42730 1.43759 1.44537 1.47567 1.49434 1.49990 1.52258 1.53613 1.55857 1.57059 1.59392 1.60204 1.62301 1.65864 1.66575 1.69144 1.70722 1.72667 1.74335 1.80228 1.80940 1.86899 1.93636 1.95402 1.99277 2.00081 2.00794 2.02109 2.06386 2.08700 2.16109 2.20668 2.20739 2.26193 2.27011 2.29013 2.30536 2.32729 2.34704 2.37883 2.40980 2.44991 2.51232 2.52525 2.55888 2.59903 2.65731 2.67016 2.69811 2.73324 2.75852 2.82309 2.85178 3.04315 3.08425 3.09238 3.10092 3.11303 3.11919 3.14600 3.15524 3.18542 3.19800 3.21856 3.25506 3.27581 3.28120 3.28563 3.29233 3.36195 3.42005 3.62966 3.65117 3.66992 3.70630 3.72407 3.75865 3.77183 3.79533 3.80080 3.81504 3.82996 3.83402 3.86169 3.86947 3.88066 3.89018 3.89689 3.91018 3.91400 3.96212 3.98349 4.07707 4.25136 4.26581 4.38738 4.63715 4.65361 4.94677 4.96133 4.97523 4.99150 5.00886 5.06083 5.31619 5.34591 5.36930 5.39844 5.44464 5.47745 5.60235 5.62803 5.64168 5.64821 5.66315 5.76123 6.31095 6.32734 6.35995 6.39772 6.41909 6.45193 6.47382 6.62867 6.64724 14.54868 49.85041 49.86280 49.87051 49.90087 49.90836 49.93768 66.82165 66.83653 66.84872 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 0.930154 -0.406116 -0.361263 -0.337665 -0.881926 0.575527 0.479855 0.268794 0.263581 0.402708 -0.774362 0.423953 -0.685165 0.437830 0.306830 0.278414 -0.555136 0.324762 -0.573324 0.296492 -0.710154 0.296212 -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 0.930154 -0.406116 -0.361263 -0.337665 0.173455 -0.043578 0.031080 0.033208 -0.008038 -0.011235 0.00000 4.98683175e-01 1.59920588e+00 7.09444336e-01 7.33476588e+01 -1.80677079e+00 6.73230847e+01 7.77548876e-01 -1.79140066e-01 5.80731101e+01 -3.0627 -0.0009 -0.0005 0.0012 4.6134 6.6918 37.0965 43.3325 50.1389 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 37.0905 43.3233 50.1370 60.5105 64.4470 94.1096 97.1318 138.0351 170.5024 181.8126 187.1821 216.9151 235.9849 252.4257 275.9606 293.1375 307.0457 326.6853 365.3015 375.4269 395.3136 402.0045 444.9308 455.2726 487.9288 490.7855 502.8207 534.4658 562.2429 587.7627 659.2356 685.6499 727.7364 835.9773 878.9457 902.4918 939.9532 997.7705 1051.0410 1109.0845 1163.4050 1326.0560 1637.5126 1641.4368 1665.6866 1670.2733 1699.4534 1759.4591 2604.4577 3223.2186 3294.8773 3334.5855 3396.9904 3651.2012 3707.4034 3765.7369 3859.2427 3871.7200 3877.6620 3898.6652 6.0053 6.7438 6.2554 5.5268 6.5279 8.0594 7.1755 6.6693 4.9057 1.8190 2.0860 6.1678 6.7421 1.1220 5.6691 5.4755 5.8168 1.5974 1.9568 1.5291 1.8348 1.5817 1.1324 1.1102 2.5046 4.9760 3.6752 1.5687 1.3667 1.0671 1.0977 1.1264 8.9161 1.0789 1.5452 2.3573 1.0986 1.1956 3.1076 2.3941 1.3059 1.5077 1.0808 1.0782 1.0702 1.0717 1.0746 1.0612 1.0902 1.0680 1.0648 1.0688 1.0635 1.0577 1.0486 1.0785 1.0665 1.0663 1.0704 1.0675 0.0049 0.0075 0.0093 0.0119 0.0160 0.0421 0.0399 0.0749 0.0840 0.0354 0.0431 0.1710 0.2212 0.0421 0.2544 0.2772 0.3231 0.1004 0.1538 0.1270 0.1689 0.1506 0.1321 0.1356 0.3513 0.7062 0.5475 0.2640 0.2545 0.2172 0.2811 0.3120 2.7821 0.4442 0.7033 1.1312 0.5719 0.7013 2.0226 1.7351 1.0414 1.5620 1.7076 1.7116 1.7494 1.7616 1.8286 1.9355 4.3570 6.5371 6.8109 7.0024 7.2308 8.3076 8.4920 9.0110 9.3583 9.4178 9.4824 9.5601 0.7102 1.5597 1.4270 7.6769 3.6737 2.4544 3.8222 2.4897 11.3252 54.5717 55.1012 16.9928 46.0787 92.8024 2.5668 41.0730 36.5481 40.3469 58.7365 185.7338 37.2697 11.0923 56.1118 64.3691 15.3496 3.4667 3.7147 79.7601 56.6804 159.9109 210.6724 136.8391 33.9158 160.5682 40.4952 270.4112 74.8030 151.4675 416.3278 164.6876 382.9865 194.6970 71.3346 86.6254 22.3192 60.6947 62.0358 58.6712 2365.9927 873.8043 735.7158 1334.9336 901.4486 380.4366 230.1773 302.2594 91.1898 79.9549 96.5223 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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:1.3365,.3836,.1996;.3303,.9109,1.0343;1.8646,1.4133,-.5902;2.2771,-.3265,.8959;.6737,-.6127,-.7714;.491,-1.5344,-.3459;-.1333,-.2552,-1.2235;-.4913,3.616,-.8778;-1.5391,.4729,1.2227;-2.3409,-1.5783,1.3184;-1.4648,.6439,-1.7832;-1.117,1.575,-1.7563;.247,-2.85,.3248;-.6285,-2.8564,.7896;-1.8182,.4975,-2.6665;.9228,-3.0174,.9908;-2.3728,.0969,.9004;-2.3456,.275,-.0534;-.2031,2.9692,-1.5297;.6511,2.6287,-1.2069;-2.1067,-2.5201,1.499;-2.9193,-3.0321,1.5015; 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 CONF30 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 46 682.2844014200 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) -0.0221653950 0.000000 1.409655 0.000000 1.401117 2.290257 0.000000 1.368864 2.310944 2.325061 0.000000 1.540994 2.387401 2.357019 2.330810 0.000000 2.165913 2.812511 3.261238 2.488260 1.031553 0.000000 2.143296 2.583103 2.678897 3.210477 0.991695 1.672206 0.000000 3.866537 3.412984 3.237930 5.133557 4.387463 5.270113 3.903035 0.000000 3.053530 1.929303 3.969395 3.912797 3.170467 3.257500 2.913870 3.922830 0.000000 4.315567 3.662284 5.502611 4.803337 3.793163 3.285049 3.617412 5.935029 2.204433 0.000000 3.441900 3.351371 3.619357 4.703331 2.678821 3.261290 1.701365 3.255813 3.011616 3.914776 0.000000 3.356322 3.212963 3.205552 4.708511 2.993738 3.773995 2.145018 2.308461 3.204228 4.571079 0.994227 0.000000 3.414498 3.828170 4.650810 3.288697 2.527779 1.496739 3.045510 6.618199 3.877997 3.049963 4.425141 5.076645 0.000000 3.834954 3.895097 5.133241 3.854142 3.027740 2.071324 3.326311 6.685114 3.478700 2.201275 4.423927 5.133960 0.991320 0.000000 4.263731 4.299111 4.325715 5.490067 3.321626 3.853020 2.342528 3.832056 3.899236 4.523434 0.962572 1.575085 4.941545 4.960720 0.000000 3.516215 3.972958 4.797729 3.013997 2.991709 2.042681 3.694360 7.035114 4.277529 3.581917 5.176960 5.726886 0.963418 1.572527 5.765674 0.000000 3.785834 2.826248 4.680856 4.669220 3.546824 3.523586 3.106527 4.368768 0.969731 1.726807 2.885317 3.289348 3.984884 3.431728 3.631880 4.535178 0.000000 3.692420 2.957724 4.394263 4.757413 3.228011 3.377246 2.558274 3.908989 1.522506 2.305758 1.975838 2.469670 4.078095 3.669459 2.675042 4.755281 0.970650 0.000000 3.470797 3.330932 2.752895 4.785062 3.764757 4.708019 3.239646 0.962486 3.948659 5.775935 2.657607 1.682382 6.124145 6.284730 3.163816 6.592406 4.343181 3.745459 0.000000 2.736601 2.841964 1.824820 3.974846 3.270617 4.254285 2.988785 1.545289 3.917594 5.747044 2.957820 2.130392 5.703209 5.975836 3.573486 6.064891 4.471601 3.981338 0.974557 0.000000 4.687777 4.233999 5.967207 4.938962 4.064966 3.335122 4.054171 6.775705 3.058900 0.987210 4.603898 5.324121 2.650951 1.673685 5.151762 3.111743 2.697749 3.206218 6.552033 6.437246 0.000000 5.610078 5.130798 6.857238 5.889759 4.891751 4.157570 4.785209 7.466751 3.777252 1.575285 5.139768 5.923345 3.382763 2.405209 5.571548 3.875826 3.232678 3.699118 7.251250 7.219953 0.960425 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:-.7713,-1.2282,-.2576;-.5186,-.3248,-1.3098;-2.144,-1.2343,.0229;-.2423,-2.4687,-.4926;-.0718,-.6921,1.0065;.9399,-.8924,1.027;-.2561,.2647,1.1914;-3.2522,1.6722,-.8764;.609,1.2372,-1.4156;2.6693,1.3488,-.6396;-.7475,1.8935,1.1919;-1.6491,1.842,.7759;2.4027,-1.2084,1.0011;2.9117,-.5022,.5269;-.8431,2.3759,2.0193;2.5591,-2.0346,.531;1.104,1.9711,-1.0197;.5678,2.2128,-.2475;-3.0694,1.3584,.015;-2.9677,.392,-.059;3.4487,.8104,-.3619;4.1786,1.4114,-.193; 1.0058640 0.6746681 0.5021792 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= 1.50D-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 -783.551657161172 -783.551657161 1 7.811775597794e+02 -3.223786004770e+03 9.767945518046e+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. PT61S Fri Sep 30 01:51:39 2022 -24.65544 -24.65303 -24.64426 -19.18477 -19.17152 -19.15814 -19.15320 -19.13963 -19.13570 -6.87468 -1.21097 -1.16840 -1.16525 -1.08477 -1.06171 -1.04460 -1.04284 -1.03097 -1.01835 -0.61203 -0.59934 -0.58500 -0.57101 -0.56857 -0.55544 -0.55074 -0.53031 -0.51318 -0.50419 -0.47145 -0.45060 -0.44247 -0.42409 -0.41881 -0.41318 -0.40855 -0.40450 -0.39297 -0.38715 -0.37712 -0.37408 -0.36872 -0.35315 -0.34984 -0.34036 -0.33061 -0.02237 0.00343 0.02041 0.02997 0.04946 0.05682 0.07241 0.08576 0.09066 0.10206 0.11716 0.12257 0.13346 0.13747 0.14367 0.15005 0.15406 0.15785 0.16837 0.17533 0.18705 0.19382 0.19730 0.20511 0.21291 0.21567 0.21928 0.22378 0.23467 0.24587 0.25421 0.25866 0.26417 0.26743 0.27254 0.27615 0.28248 0.28878 0.29829 0.30489 0.30783 0.31664 0.33261 0.34257 0.34945 0.36180 0.37320 0.37762 0.38261 0.41750 0.42520 0.44547 0.47456 0.47692 0.48578 0.49473 0.50310 0.50957 0.51163 0.53869 0.54428 0.54777 0.55320 0.55787 0.58046 0.58184 0.60020 0.61834 0.63752 0.64967 0.67907 0.76458 0.89770 0.90813 0.92426 0.93782 0.94545 0.96344 0.97477 0.99443 1.00504 1.01320 1.01832 1.03022 1.03143 1.05189 1.05816 1.06676 1.08759 1.09896 1.13234 1.14674 1.20631 1.22495 1.24788 1.25042 1.27632 1.28806 1.29464 1.31102 1.31961 1.33358 1.34411 1.35801 1.37094 1.37388 1.38787 1.39713 1.40165 1.41085 1.41521 1.42730 1.43759 1.44537 1.47567 1.49434 1.49990 1.52258 1.53613 1.55857 1.57059 1.59392 1.60204 1.62301 1.65864 1.66575 1.69144 1.70722 1.72667 1.74335 1.80228 1.80940 1.86899 1.93636 1.95402 1.99277 2.00081 2.00794 2.02109 2.06386 2.08700 2.16109 2.20668 2.20739 2.26193 2.27011 2.29013 2.30536 2.32729 2.34704 2.37883 2.40980 2.44991 2.51232 2.52525 2.55888 2.59903 2.65731 2.67016 2.69811 2.73324 2.75852 2.82309 2.85178 3.04315 3.08425 3.09238 3.10092 3.11303 3.11919 3.14600 3.15524 3.18542 3.19800 3.21856 3.25506 3.27581 3.28120 3.28563 3.29233 3.36195 3.42005 3.62966 3.65117 3.66992 3.70630 3.72407 3.75865 3.77183 3.79533 3.80080 3.81504 3.82996 3.83402 3.86169 3.86947 3.88066 3.89018 3.89689 3.91018 3.91400 3.96212 3.98349 4.07707 4.25135 4.26581 4.38738 4.63715 4.65361 4.94677 4.96133 4.97523 4.99150 5.00886 5.06083 5.31619 5.34591 5.36930 5.39844 5.44464 5.47745 5.60235 5.62803 5.64168 5.64821 5.66315 5.76123 6.31095 6.32734 6.35995 6.39772 6.41909 6.45193 6.47382 6.62867 6.64724 14.54868 49.85041 49.86280 49.87051 49.90087 49.90836 49.93768 66.82165 66.83653 66.84872 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 0.930154 -0.406117 -0.361263 -0.337665 -0.881927 0.575527 0.479855 0.268794 0.263581 0.402708 -0.774362 0.423953 -0.685165 0.437830 0.306830 0.278414 -0.555136 0.324762 -0.573324 0.296492 -0.710154 0.296212 -0.00000 1.2675 4.0648 1.8032 4.6239 -53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967 4.9430 -2.2953 -2.6477 -5.3608 3.6787 4.1967 39.9271 12.3805 5.6738 12.0322 19.4882 -16.8515 -19.0339 14.1401 16.4787 9.0714 -1224.9396 -834.9345 -289.8378 78.8920 73.0356 -47.9246 37.7731 -9.5087 42.5847 -300.9981 -298.5109 -171.8417 -14.1738 11.7529 -16.4531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5516572 RMSD=1.526e-09 Dipole=-1.615478,-0.261911,-0.7944113 Quadrupole=-4.2524718,5.2996908,-1.047219,0.6314956,3.8703972,-2.0579221 PG=C01 [X(B1F3H12O6)] 0 1.3365187132 0.3835497824 0.1996074125 0 0.33033763 0.9108859781 1.0342598124 0 1.8645520967 1.4133273552 -0.5902447583 0 2.2771469923 -0.3265469444 0.8958609235 0 0.6737349499 -0.612669116 -0.7714366949 0 0.490960179 -1.5344217599 -0.3459162914 0 -0.1332910458 -0.2552199548 -1.2235411892 0 -0.491276171 3.6159557647 -0.8778099659 0 -1.5391309504 0.4729458226 1.2226863666 0 -2.340936404 -1.5782660615 1.3184107116 0 -1.4648262949 0.6439410394 -1.7831530678 0 -1.1170104756 1.5749574964 -1.7563176186 0 0.2470327863 -2.8500466564 0.3247992637 0 -0.6285227471 -2.8564108301 0.7896397412 0 -1.8181581415 0.4975084885 -2.666475267 0 0.9227511312 -3.017416073 0.9908075864 0 -2.3728325883 0.096871613 0.9003694775 0 -2.3456230665 0.2750054637 -0.053407124 0 -0.2030945072 2.9691685182 -1.5297276703 0 0.651106993 2.6287490976 -1.2069039464 0 -2.1066642752 -2.5201151708 1.4990217276 0 -2.9192581302 -3.0320739002 1.501471049 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:1.3365,.3836,.1996;.3303,.9109,1.0343;1.8646,1.4133,-.5902;2.2771,-.3265,.8959;.6737,-.6127,-.7714;.491,-1.5344,-.3459;-.1333,-.2552,-1.2235;-.4913,3.616,-.8778;-1.5391,.4729,1.2227;-2.3409,-1.5783,1.3184;-1.4648,.6439,-1.7832;-1.117,1.575,-1.7563;.247,-2.85,.3248;-.6285,-2.8564,.7896;-1.8182,.4975,-2.6665;.9228,-3.0174,.9908;-2.3728,.0969,.9004;-2.3456,.275,-.0534;-.2031,2.9692,-1.5297;.6511,2.6287,-1.2069;-2.1067,-2.5201,1.499;-2.9193,-3.0321,1.5015; 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 CONF30 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 46 682.2844014200 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) -0.0221653950 0.000000 1.409655 0.000000 1.401117 2.290257 0.000000 1.368864 2.310944 2.325061 0.000000 1.540994 2.387401 2.357019 2.330810 0.000000 2.165913 2.812511 3.261238 2.488260 1.031553 0.000000 2.143296 2.583103 2.678897 3.210477 0.991695 1.672206 0.000000 3.866537 3.412984 3.237930 5.133557 4.387463 5.270113 3.903035 0.000000 3.053530 1.929303 3.969395 3.912797 3.170467 3.257500 2.913870 3.922830 0.000000 4.315567 3.662284 5.502611 4.803337 3.793163 3.285049 3.617412 5.935029 2.204433 0.000000 3.441900 3.351371 3.619357 4.703331 2.678821 3.261290 1.701365 3.255813 3.011616 3.914776 0.000000 3.356322 3.212963 3.205552 4.708511 2.993738 3.773995 2.145018 2.308461 3.204228 4.571079 0.994227 0.000000 3.414498 3.828170 4.650810 3.288697 2.527779 1.496739 3.045510 6.618199 3.877997 3.049963 4.425141 5.076645 0.000000 3.834954 3.895097 5.133241 3.854142 3.027740 2.071324 3.326311 6.685114 3.478700 2.201275 4.423927 5.133960 0.991320 0.000000 4.263731 4.299111 4.325715 5.490067 3.321626 3.853020 2.342528 3.832056 3.899236 4.523434 0.962572 1.575085 4.941545 4.960720 0.000000 3.516215 3.972958 4.797729 3.013997 2.991709 2.042681 3.694360 7.035114 4.277529 3.581917 5.176960 5.726886 0.963418 1.572527 5.765674 0.000000 3.785834 2.826248 4.680856 4.669220 3.546824 3.523586 3.106527 4.368768 0.969731 1.726807 2.885317 3.289348 3.984884 3.431728 3.631880 4.535178 0.000000 3.692420 2.957724 4.394263 4.757413 3.228011 3.377246 2.558274 3.908989 1.522506 2.305758 1.975838 2.469670 4.078095 3.669459 2.675042 4.755281 0.970650 0.000000 3.470797 3.330932 2.752895 4.785062 3.764757 4.708019 3.239646 0.962486 3.948659 5.775935 2.657607 1.682382 6.124145 6.284730 3.163816 6.592406 4.343181 3.745459 0.000000 2.736601 2.841964 1.824820 3.974846 3.270617 4.254285 2.988785 1.545289 3.917594 5.747044 2.957820 2.130392 5.703209 5.975836 3.573486 6.064891 4.471601 3.981338 0.974557 0.000000 4.687777 4.233999 5.967207 4.938962 4.064966 3.335122 4.054171 6.775705 3.058900 0.987210 4.603898 5.324121 2.650951 1.673685 5.151762 3.111743 2.697749 3.206218 6.552033 6.437246 0.000000 5.610078 5.130798 6.857238 5.889759 4.891751 4.157570 4.785209 7.466751 3.777252 1.575285 5.139768 5.923345 3.382763 2.405209 5.571548 3.875826 3.232678 3.699118 7.251250 7.219953 0.960425 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:-.7713,-1.2282,-.2576;-.5186,-.3248,-1.3098;-2.144,-1.2343,.0229;-.2423,-2.4687,-.4926;-.0718,-.6921,1.0065;.9399,-.8924,1.027;-.2561,.2647,1.1914;-3.2522,1.6722,-.8764;.609,1.2372,-1.4156;2.6693,1.3488,-.6396;-.7475,1.8935,1.1919;-1.6491,1.842,.7759;2.4027,-1.2084,1.0011;2.9117,-.5022,.5269;-.8431,2.3759,2.0193;2.5591,-2.0346,.531;1.104,1.9711,-1.0197;.5678,2.2128,-.2475;-3.0694,1.3584,.015;-2.9677,.392,-.059;3.4487,.8104,-.3619;4.1786,1.4114,-.193; 1.0058640 0.6746681 0.5021792 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= 1.50D-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 -783.551657161172 -783.551657161 1 7.811775597794e+02 -3.223786004770e+03 9.767945518046e+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 7.5681 163.83 0.0234 0.000 46 47 0.68535 -783.273536070 2 Singlet-A 7.8714 157.51 0.0366 0.000 45 47 0.63119 45 48 0.21872 45 50 0.12218 46 48 0.15701 3 Singlet-A 8.0121 154.75 0.0748 0.000 43 47 0.66076 43 48 -0.21277 4 Singlet-A 8.1247 152.60 0.0375 0.000 44 47 0.64473 44 48 0.24489 5 Singlet-A 8.3258 148.91 0.0269 0.000 42 47 -0.40361 45 47 -0.16219 46 47 -0.10688 46 48 0.48959 46 50 0.11401 6 Singlet-A 8.3783 147.98 0.0357 0.000 42 47 0.52825 42 49 0.11646 45 47 -0.15970 45 48 0.10054 46 48 0.35556 7 Singlet-A 8.5531 144.96 0.0326 0.000 45 47 -0.18218 45 48 0.58057 45 50 0.16946 46 48 -0.25855 8 Singlet-A 8.6649 143.09 0.0229 0.000 40 47 0.15098 41 47 0.31233 44 47 -0.22120 44 48 0.53368 44 49 -0.10543 9 Singlet-A 8.8093 140.74 0.0037 0.000 40 47 0.13420 41 47 0.58745 44 47 0.14878 44 48 -0.29317 10 Singlet-A 8.8605 139.93 0.0058 0.000 45 49 -0.14229 46 48 0.11906 46 49 0.63254 46 50 -0.19755 11 Singlet-A 8.8840 139.56 0.0015 0.000 40 47 0.59321 41 47 -0.20197 43 48 0.21346 43 49 0.16529 12 Singlet-A 8.9112 139.13 0.0045 0.000 40 47 -0.23784 43 47 0.19767 43 48 0.42473 43 49 0.33285 45 50 0.12656 46 50 0.23585 13 Singlet-A 8.9212 138.98 0.0040 0.000 40 47 0.18601 43 48 -0.17811 43 49 -0.13446 45 48 -0.18911 45 50 0.27031 45 51 0.11058 46 49 0.23826 46 50 0.43075 46 51 0.10287 14 Singlet-A 9.1240 135.89 0.0100 0.000 38 47 0.11419 39 47 0.61224 42 48 -0.11652 45 50 0.14832 46 50 -0.15891 15 Singlet-A 9.1703 135.20 0.0149 0.000 39 47 -0.23110 45 48 -0.16369 45 50 0.48246 45 51 0.11158 46 50 -0.36373 16 Singlet-A 9.2667 133.80 0.0010 0.000 45 49 0.67091 46 49 0.13923 17 Singlet-A 9.2802 133.60 0.0173 0.000 35 47 0.10357 38 47 0.49112 39 47 -0.12985 42 48 -0.21449 43 48 -0.23577 43 49 0.28455 18 Singlet-A 9.3420 132.72 0.0021 0.000 38 47 -0.35634 43 48 -0.35116 43 49 0.46946 19 Singlet-A 9.4234 131.57 0.0081 0.000 37 47 -0.12001 38 47 -0.15042 41 48 -0.16347 42 48 -0.39875 44 48 0.15156 44 49 0.39959 44 50 0.25467 20 Singlet-A 9.4476 131.23 0.0017 0.000 38 47 0.21872 41 48 -0.22378 42 48 0.43839 42 49 -0.12568 44 48 0.10275 44 49 0.35956 PT3070.500S Fri Sep 30 01:59:22 2022 -24.65544 -24.65303 -24.64426 -19.18477 -19.17152 -19.15814 -19.15320 -19.13963 -19.13570 -6.87468 -1.21097 -1.16840 -1.16525 -1.08477 -1.06171 -1.04460 -1.04284 -1.03097 -1.01835 -0.61203 -0.59934 -0.58500 -0.57101 -0.56857 -0.55544 -0.55074 -0.53031 -0.51318 -0.50419 -0.47145 -0.45060 -0.44247 -0.42409 -0.41881 -0.41318 -0.40855 -0.40450 -0.39297 -0.38715 -0.37712 -0.37408 -0.36872 -0.35315 -0.34984 -0.34036 -0.33061 -0.02237 0.00343 0.02041 0.02997 0.04946 0.05682 0.07241 0.08576 0.09066 0.10206 0.11716 0.12257 0.13346 0.13747 0.14367 0.15005 0.15406 0.15785 0.16837 0.17533 0.18705 0.19382 0.19730 0.20511 0.21291 0.21567 0.21928 0.22378 0.23467 0.24587 0.25421 0.25866 0.26417 0.26743 0.27254 0.27615 0.28248 0.28878 0.29829 0.30489 0.30783 0.31664 0.33261 0.34257 0.34945 0.36180 0.37320 0.37762 0.38261 0.41750 0.42520 0.44547 0.47456 0.47692 0.48578 0.49473 0.50310 0.50957 0.51163 0.53869 0.54428 0.54777 0.55320 0.55787 0.58046 0.58184 0.60020 0.61834 0.63752 0.64967 0.67907 0.76458 0.89770 0.90813 0.92426 0.93782 0.94545 0.96344 0.97477 0.99443 1.00504 1.01320 1.01832 1.03022 1.03143 1.05189 1.05816 1.06676 1.08759 1.09896 1.13234 1.14674 1.20631 1.22495 1.24788 1.25042 1.27632 1.28806 1.29464 1.31102 1.31961 1.33358 1.34411 1.35801 1.37094 1.37388 1.38787 1.39713 1.40165 1.41085 1.41521 1.42730 1.43759 1.44537 1.47567 1.49434 1.49990 1.52258 1.53613 1.55857 1.57059 1.59392 1.60204 1.62301 1.65864 1.66575 1.69144 1.70722 1.72667 1.74335 1.80228 1.80940 1.86899 1.93636 1.95402 1.99277 2.00081 2.00794 2.02109 2.06386 2.08700 2.16109 2.20668 2.20739 2.26193 2.27011 2.29013 2.30536 2.32729 2.34704 2.37883 2.40980 2.44991 2.51232 2.52525 2.55888 2.59903 2.65731 2.67016 2.69811 2.73324 2.75852 2.82309 2.85178 3.04315 3.08425 3.09238 3.10092 3.11303 3.11919 3.14600 3.15524 3.18542 3.19800 3.21856 3.25506 3.27581 3.28120 3.28563 3.29233 3.36195 3.42005 3.62966 3.65117 3.66992 3.70630 3.72407 3.75865 3.77183 3.79533 3.80080 3.81504 3.82996 3.83402 3.86169 3.86947 3.88066 3.89018 3.89689 3.91018 3.91400 3.96212 3.98349 4.07707 4.25135 4.26581 4.38738 4.63715 4.65361 4.94677 4.96133 4.97523 4.99150 5.00886 5.06083 5.31619 5.34591 5.36930 5.39844 5.44464 5.47745 5.60235 5.62803 5.64168 5.64821 5.66315 5.76123 6.31095 6.32734 6.35995 6.39772 6.41909 6.45193 6.47382 6.62867 6.64724 14.54868 49.85041 49.86280 49.87051 49.90087 49.90836 49.93768 66.82165 66.83653 66.84872 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 0.930154 -0.406117 -0.361263 -0.337665 -0.881927 0.575527 0.479855 0.268794 0.263581 0.402708 -0.774362 0.423953 -0.685165 0.437830 0.306830 0.278414 -0.555136 0.324762 -0.573324 0.296492 -0.710154 0.296212 -0.00000 1.2675 4.0648 1.8032 4.6239 -53.3564 -60.5947 -60.9471 -5.3608 3.6787 4.1967 4.9430 -2.2953 -2.6477 -5.3608 3.6787 4.1967 39.9271 12.3805 5.6738 12.0322 19.4882 -16.8515 -19.0339 14.1401 16.4787 9.0714 -1224.9396 -834.9345 -289.8378 78.8920 73.0356 -47.9246 37.7731 -9.5087 42.5847 -300.9981 -298.5109 -171.8417 -14.1738 11.7529 -16.4531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5516572 RMSD=1.526e-09 PG=C01 [X(B1F3H12O6)] 0 1.3365187132 0.3835497824 0.1996074125 0 0.33033763 0.9108859781 1.0342598124 0 1.8645520967 1.4133273552 -0.5902447583 0 2.2771469923 -0.3265469444 0.8958609235 0 0.6737349499 -0.612669116 -0.7714366949 0 0.490960179 -1.5344217599 -0.3459162914 0 -0.1332910458 -0.2552199548 -1.2235411892 0 -0.491276171 3.6159557647 -0.8778099659 0 -1.5391309504 0.4729458226 1.2226863666 0 -2.340936404 -1.5782660615 1.3184107116 0 -1.4648262949 0.6439410394 -1.7831530678 0 -1.1170104756 1.5749574964 -1.7563176186 0 0.2470327863 -2.8500466564 0.3247992637 0 -0.6285227471 -2.8564108301 0.7896397412 0 -1.8181581415 0.4975084885 -2.666475267 0 0.9227511312 -3.017416073 0.9908075864 0 -2.3728325883 0.096871613 0.9003694775 0 -2.3456230665 0.2750054637 -0.053407124 0 -0.2030945072 2.9691685182 -1.5297276703 0 0.651106993 2.6287490976 -1.2069039464 0 -2.1066642752 -2.5201151708 1.4990217276 0 -2.9192581302 -3.0320739002 1.501471049 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:1.3365,.3836,.1996;.3303,.9109,1.0343;1.8646,1.4133,-.5902;2.2771,-.3265,.8959;.6737,-.6127,-.7714;.491,-1.5344,-.3459;-.1333,-.2552,-1.2235;-.4913,3.616,-.8778;-1.5391,.4729,1.2227;-2.3409,-1.5783,1.3184;-1.4648,.6439,-1.7832;-1.117,1.575,-1.7563;.247,-2.85,.3248;-.6285,-2.8564,.7896;-1.8182,.4975,-2.6665;.9228,-3.0174,.9908;-2.3728,.0969,.9004;-2.3456,.275,-.0534;-.2031,2.9692,-1.5297;.6511,2.6287,-1.2069;-2.1067,-2.5201,1.499;-2.9193,-3.0321,1.5015; 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 CONF30 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 46 682.2844014200 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) -0.0221653950 0.000000 1.409655 0.000000 1.401117 2.290257 0.000000 1.368864 2.310944 2.325061 0.000000 1.540994 2.387401 2.357019 2.330810 0.000000 2.165913 2.812511 3.261238 2.488260 1.031553 0.000000 2.143296 2.583103 2.678897 3.210477 0.991695 1.672206 0.000000 3.866537 3.412984 3.237930 5.133557 4.387463 5.270113 3.903035 0.000000 3.053530 1.929303 3.969395 3.912797 3.170467 3.257500 2.913870 3.922830 0.000000 4.315567 3.662284 5.502611 4.803337 3.793163 3.285049 3.617412 5.935029 2.204433 0.000000 3.441900 3.351371 3.619357 4.703331 2.678821 3.261290 1.701365 3.255813 3.011616 3.914776 0.000000 3.356322 3.212963 3.205552 4.708511 2.993738 3.773995 2.145018 2.308461 3.204228 4.571079 0.994227 0.000000 3.414498 3.828170 4.650810 3.288697 2.527779 1.496739 3.045510 6.618199 3.877997 3.049963 4.425141 5.076645 0.000000 3.834954 3.895097 5.133241 3.854142 3.027740 2.071324 3.326311 6.685114 3.478700 2.201275 4.423927 5.133960 0.991320 0.000000 4.263731 4.299111 4.325715 5.490067 3.321626 3.853020 2.342528 3.832056 3.899236 4.523434 0.962572 1.575085 4.941545 4.960720 0.000000 3.516215 3.972958 4.797729 3.013997 2.991709 2.042681 3.694360 7.035114 4.277529 3.581917 5.176960 5.726886 0.963418 1.572527 5.765674 0.000000 3.785834 2.826248 4.680856 4.669220 3.546824 3.523586 3.106527 4.368768 0.969731 1.726807 2.885317 3.289348 3.984884 3.431728 3.631880 4.535178 0.000000 3.692420 2.957724 4.394263 4.757413 3.228011 3.377246 2.558274 3.908989 1.522506 2.305758 1.975838 2.469670 4.078095 3.669459 2.675042 4.755281 0.970650 0.000000 3.470797 3.330932 2.752895 4.785062 3.764757 4.708019 3.239646 0.962486 3.948659 5.775935 2.657607 1.682382 6.124145 6.284730 3.163816 6.592406 4.343181 3.745459 0.000000 2.736601 2.841964 1.824820 3.974846 3.270617 4.254285 2.988785 1.545289 3.917594 5.747044 2.957820 2.130392 5.703209 5.975836 3.573486 6.064891 4.471601 3.981338 0.974557 0.000000 4.687777 4.233999 5.967207 4.938962 4.064966 3.335122 4.054171 6.775705 3.058900 0.987210 4.603898 5.324121 2.650951 1.673685 5.151762 3.111743 2.697749 3.206218 6.552033 6.437246 0.000000 5.610078 5.130798 6.857238 5.889759 4.891751 4.157570 4.785209 7.466751 3.777252 1.575285 5.139768 5.923345 3.382763 2.405209 5.571548 3.875826 3.232678 3.699118 7.251250 7.219953 0.960425 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:-.7713,-1.2282,-.2576;-.5186,-.3248,-1.3098;-2.144,-1.2343,.0229;-.2423,-2.4687,-.4926;-.0718,-.6921,1.0065;.9399,-.8924,1.027;-.2561,.2647,1.1914;-3.2522,1.6722,-.8764;.609,1.2372,-1.4156;2.6693,1.3488,-.6396;-.7475,1.8935,1.1919;-1.6491,1.842,.7759;2.4027,-1.2084,1.0011;2.9117,-.5022,.5269;-.8431,2.3759,2.0193;2.5591,-2.0346,.531;1.104,1.9711,-1.0197;.5678,2.2128,-.2475;-3.0694,1.3584,.015;-2.9677,.392,-.059;3.4487,.8104,-.3619;4.1786,1.4114,-.193; 1.0058640 0.6746681 0.5021792 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= 3.87D-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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556556581413 -783.593312906978 -0.036756325565 -783.593499536288 -0.000186629310 -783.593760619979 -0.000261083692 -783.593775994320 -0.000015374341 -783.593777025124 -0.000001030804 -783.593777091932 -0.000000066808 -783.593777102755 -0.000000010824 -783.593777102854 -0.000000000099 -783.593777102901 -0.000000000047 -783.593777103 10 7.810565988319e+02 -3.223990441880e+03 9.770778299202e+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. PT1523.800S Fri Sep 30 02:07:58 2022 -24.65285 -24.64942 -24.64176 -19.18106 -19.16919 -19.15639 -19.15216 -19.13848 -19.13441 -6.86299 -1.20592 -1.16428 -1.16070 -1.08078 -1.05863 -1.04212 -1.03990 -1.02846 -1.01590 -0.60798 -0.59466 -0.58170 -0.56860 -0.56541 -0.55288 -0.54753 -0.52667 -0.50913 -0.50046 -0.46941 -0.44935 -0.44073 -0.42160 -0.41701 -0.41132 -0.40741 -0.40305 -0.39155 -0.38573 -0.37553 -0.37250 -0.36710 -0.35212 -0.34918 -0.33978 -0.33003 -0.02207 0.00329 0.01961 0.02924 0.04839 0.05588 0.07183 0.08485 0.08938 0.09989 0.11591 0.12090 0.13270 0.13693 0.14096 0.14772 0.15221 0.15612 0.16641 0.17292 0.18474 0.18897 0.19277 0.19967 0.21002 0.21205 0.21721 0.22153 0.23061 0.23584 0.24323 0.25489 0.25637 0.26145 0.26167 0.26631 0.27277 0.28170 0.29018 0.29385 0.29959 0.31348 0.32018 0.32944 0.34122 0.34850 0.35701 0.37026 0.37264 0.40087 0.41224 0.42063 0.42915 0.43691 0.44959 0.45358 0.46653 0.47038 0.48146 0.48459 0.50120 0.50428 0.50893 0.52270 0.53123 0.53910 0.54456 0.56070 0.57425 0.58278 0.59471 0.60561 0.60920 0.62663 0.63957 0.64871 0.65330 0.66901 0.67950 0.70166 0.71302 0.72151 0.74207 0.75490 0.76365 0.78074 0.78993 0.80287 0.81025 0.81370 0.82071 0.83413 0.85216 0.86205 0.87039 0.87871 0.88378 0.90093 0.92198 0.92498 0.94089 0.94202 0.95679 0.97317 0.98036 0.99149 1.00250 1.01202 1.02244 1.03110 1.03800 1.04658 1.05075 1.07751 1.08169 1.09026 1.10607 1.11038 1.12887 1.13476 1.13808 1.14345 1.15327 1.16129 1.17315 1.17909 1.19580 1.21169 1.22328 1.22428 1.23525 1.24401 1.25158 1.26741 1.27983 1.28533 1.30603 1.31008 1.31849 1.33191 1.33818 1.35091 1.35798 1.36565 1.37005 1.39087 1.40196 1.40361 1.40626 1.42811 1.43885 1.44188 1.45847 1.46605 1.47132 1.49391 1.50085 1.52859 1.53456 1.54437 1.55527 1.56702 1.56983 1.59103 1.59688 1.62027 1.64037 1.64374 1.66360 1.67473 1.68179 1.69974 1.72372 1.73944 1.75308 1.77294 1.77654 1.78703 1.82023 1.84891 1.88272 1.90261 1.94202 1.97211 1.98898 2.03581 2.04816 2.09528 2.11569 2.15466 2.19439 2.19958 2.20610 2.21358 2.25269 2.28924 2.30090 2.31838 2.39198 2.53522 2.56141 2.58145 2.63738 2.68921 2.69420 2.70635 2.72162 2.72647 2.75098 2.77080 2.79083 2.81080 2.83807 2.87217 2.90155 2.93780 3.00642 3.01092 3.07614 3.11460 3.12883 3.17347 3.18920 3.20483 3.23772 3.25308 3.27352 3.28996 3.31487 3.33560 3.34321 3.35084 3.36930 3.37244 3.38989 3.39961 3.41453 3.42678 3.43536 3.45282 3.46248 3.47011 3.48360 3.48661 3.51659 3.55059 3.58045 3.59740 3.64454 3.65675 3.69590 3.75623 3.77433 3.78537 3.81269 3.94824 3.98246 3.99358 4.00584 4.02327 4.04706 4.09514 4.11919 4.13369 4.15236 4.17411 4.18227 4.21008 4.22736 4.27106 4.29974 4.31968 4.33790 4.35316 4.43380 4.59799 4.61221 4.61888 4.62419 4.63951 4.65500 4.67166 4.68977 4.70227 4.70545 4.72755 4.73212 4.75574 4.76595 4.78879 4.80751 4.81984 4.83305 4.83860 4.84680 4.88122 4.92211 4.92952 4.94192 4.95101 4.98387 5.02161 5.05393 5.06980 5.07133 5.08304 5.08656 5.10106 5.11797 5.13810 5.15753 5.16730 5.17905 5.20074 5.21350 5.23061 5.24013 5.25166 5.26829 5.27140 5.28329 5.30126 5.33487 5.34913 5.36863 5.39060 5.41154 5.41849 5.43158 5.45073 5.45996 5.46681 5.49067 5.49650 5.51287 5.53344 5.54183 5.56330 5.57358 5.58839 5.60627 5.62107 5.67038 5.67266 5.70799 5.72279 5.74281 5.74739 5.77535 5.79627 5.81160 5.83448 5.85776 5.90777 6.08341 6.40060 6.45627 6.49129 6.49990 6.53075 6.59872 6.64924 6.65072 6.65472 6.66233 6.66805 6.73079 6.74045 6.75386 6.78484 6.78956 6.87323 6.90198 6.91171 6.92152 6.93425 6.94586 6.96237 6.97625 7.01112 7.02333 7.03375 7.05385 7.05745 7.07578 7.09615 7.15953 7.18887 7.24411 7.32934 7.35820 7.44383 7.47603 7.48996 7.63296 7.99530 8.03452 14.33993 14.34403 14.36323 14.37213 14.38188 14.39231 14.40614 14.41302 14.41896 14.42326 14.42627 14.42914 14.44837 14.45223 14.46267 14.46958 14.48998 14.57825 14.64317 14.64611 14.65836 14.66739 14.67084 14.79194 14.94697 15.01731 15.01778 15.05056 15.05263 15.09073 16.02748 19.32972 19.34427 19.36119 19.37307 19.38674 19.40074 19.40704 19.42361 19.44612 19.47590 19.51892 19.55310 19.58834 19.61036 19.63133 49.98311 49.99689 50.00682 50.01524 50.02991 50.07903 66.99354 67.06892 67.08628 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 1.098111 -0.456863 -0.371242 -0.341812 -0.994147 0.640544 0.479140 0.228253 0.292369 0.445618 -0.749548 0.476941 -0.707350 0.466429 0.263151 0.241651 -0.619039 0.317197 -0.573346 0.319936 -0.695937 0.239945 -0.00000 1.2580 3.9665 1.8265 4.5444 -52.8722 -60.0561 -60.3572 -5.3561 3.4618 3.9932 4.8896 -2.2942 -2.5954 -5.3561 3.4618 3.9932 38.8372 12.2571 5.6171 11.2241 19.0632 -15.8728 -18.1568 13.6924 16.0848 8.3751 -1218.5841 -830.2856 -287.8056 74.0919 68.5195 -46.4370 36.4751 -8.4683 41.1815 -300.0287 -295.8378 -170.4856 -13.5233 11.0641 -16.3869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5937771 RMSD=3.438e-09 Dipole=-1.5775595,-0.2743772,-0.7953692 Quadrupole=-4.2258913,5.1961618,-0.9702705,0.5373688,3.6930028,-2.0958786 PG=C01 [X(B1F3H12O6)] 0 1.3365187132 0.3835497824 0.1996074125 0 0.33033763 0.9108859781 1.0342598124 0 1.8645520967 1.4133273552 -0.5902447583 0 2.2771469923 -0.3265469444 0.8958609235 0 0.6737349499 -0.612669116 -0.7714366949 0 0.490960179 -1.5344217599 -0.3459162914 0 -0.1332910458 -0.2552199548 -1.2235411892 0 -0.491276171 3.6159557647 -0.8778099659 0 -1.5391309504 0.4729458226 1.2226863666 0 -2.340936404 -1.5782660615 1.3184107116 0 -1.4648262949 0.6439410394 -1.7831530678 0 -1.1170104756 1.5749574964 -1.7563176186 0 0.2470327863 -2.8500466564 0.3247992637 0 -0.6285227471 -2.8564108301 0.7896397412 0 -1.8181581415 0.4975084885 -2.666475267 0 0.9227511312 -3.017416073 0.9908075864 0 -2.3728325883 0.096871613 0.9003694775 0 -2.3456230665 0.2750054637 -0.053407124 0 -0.2030945072 2.9691685182 -1.5297276703 0 0.651106993 2.6287490976 -1.2069039464 0 -2.1066642752 -2.5201151708 1.4990217276 0 -2.9192581302 -3.0320739002 1.501471049