Gaussian 16 GINC-DEPAZ02 LAMSABHI Optimization 6Agua-BF3 CONF78 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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9865;-.1259,-.2783,-1.3804;-.4323,2.764,-.6581;-2.8131,-.2034,.8138;-1.8572,1.2961,2.6505;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4377,-3.0782,-.4626;.9688,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.2039;-3.1397,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212281/Gau-9742.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212281/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF78/ #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 CONF78 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 R22 1 1 1 1 3 5 5 6 7 8 9 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 17 14 16 19 18 20 22 1.3729 1.4241 1.3791 1.5111 1.7421 0.991 1.0868 1.6925 1.3478 0.9621 0.9725 1.8693 0.9593 0.9843 0.9876 1.7502 0.9613 0.9625 1.7455 0.9589 0.9682 0.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 1 6 5 17 7 7 12 6 6 14 11 9 9 12 8 8 15 9 9 10 1 1 1 1 1 1 3 5 5 5 6 9 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 13 21 12 15 15 14 16 16 19 12 18 18 15 20 20 10 22 22 109.3861 113.5602 107.8933 109.6197 108.2989 107.9348 123.6007 111.1951 118.6019 112.3216 163.0639 160.0293 110.4387 106.2473 104.6927 106.5023 99.8504 105.0204 162.7434 100.5806 106.0312 111.8242 101.4927 104.1342 100.8262 126.2704 101.8825 106.4182 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|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 5 11 3 5 11 3 7 12 22 7 12 22 11 17 21 11 17 21 8 3 8 8 3 8 -1 -1 -1 -2 -2 -2 177.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4804 176.1744 180.8923 169.1664 171.8322 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 D28 D29 D30 D31 D32 D33 2 4 5 2 2 3 3 4 4 1 1 1 7 1 1 6 6 5 5 21 21 17 17 7 7 15 15 7 12 6 11 11 20 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 9 9 9 9 11 11 11 11 11 11 13 15 15 15 3 3 3 5 5 5 5 5 5 21 21 6 6 11 11 11 11 13 13 17 17 21 21 17 17 17 17 15 15 14 19 19 19 22 22 22 6 7 6 7 6 7 9 10 13 13 12 15 12 15 14 16 12 18 10 22 9 18 9 18 19 19 16 8 20 8 160.9422 35.8222 -81.7077 49.2692 -178.2439 -69.0348 63.452 172.3609 -55.1522 91.2785 -134.7298 -2.2573 -137.8394 -79.0878 33.3389 52.7284 165.1551 63.838 -45.1749 -3.502 -120.0639 -177.4773 -56.6367 66.4323 176.3993 -43.3559 66.611 -51.5059 65.3945 -105.3213 74.5135 -32.4994 107.013 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|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 456 302 683.1745098547 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= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00226 0.00320 0.00416 0.00491 0.00821 0.01038 0.01420 0.01526 0.01907 0.02098 0.02554 0.03141 0.03994 0.04203 0.04286 0.04608 0.05035 0.05660 0.05838 0.06137 0.06305 0.06883 0.07317 0.07889 0.08293 0.10172 0.10658 0.10731 0.11639 0.11868 0.12524 0.13351 0.14030 0.14933 0.16068 0.16280 0.18351 0.19016 0.20063 0.20804 0.24278 0.28636 0.33330 0.37263 0.41426 0.48096 0.49128 0.49606 0.50657 0.51278 0.51913 0.53108 0.54552 0.54964 0.55203 0.55515 0.55779 0.57396 0.70487 -1.31712956e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D28 D29 D30 D31 D32 D33 2.62441 2.69229 2.62408 2.86032 3.27938 1.86789 2.02111 3.25162 2.64052 1.82925 1.84454 3.51827 1.81833 1.85616 1.86600 3.36934 1.81864 1.83066 3.35807 1.81676 1.83531 1.84896 1.91813 1.98417 1.87110 1.91204 1.89110 1.88453 2.23248 1.95453 2.05002 2.00276 2.72289 2.75867 1.97081 1.82439 1.82066 2.15677 1.66153 1.85817 2.79166 1.81354 1.86695 2.14809 1.78624 1.81332 1.79116 2.20611 1.77927 1.86015 3.03970 2.94164 3.00843 3.12073 2.93744 2.93532 2.67801 0.48613 -1.56588 0.63864 3.01123 -1.43071 0.94187 2.78294 -1.12766 1.70783 -2.22102 -0.43621 -2.83072 -1.25303 0.69938 1.12248 3.07489 2.02699 0.04252 -0.28235 -2.57849 -2.90679 -0.79111 1.20535 -3.02312 -0.67572 1.37898 -0.77734 1.29563 -1.88554 1.04678 -0.82970 1.87648 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00012 0.00004 -0.00007 -0.00017 0.00053 -0.00006 0.00020 0.00053 -0.00051 -0.00003 0.00000 -0.00006 -0.00001 0.00004 -0.00002 -0.00064 -0.00002 -0.00001 -0.00026 -0.00001 -0.00003 -0.00005 -0.00011 -0.00008 0.00010 -0.00002 0.00004 0.00009 0.00010 0.00009 -0.00025 0.00020 -0.00017 -0.00050 0.00011 -0.00000 0.00001 0.00054 -0.00023 0.00005 0.00046 0.00025 0.00003 0.00027 0.00002 0.00002 -0.00011 -0.00046 0.00034 0.00000 -0.00005 0.00029 -0.00002 0.00011 -0.00001 -0.00018 -0.00019 0.00000 -0.00011 0.00003 0.00019 0.00009 0.00025 0.00005 0.00020 -0.00029 -0.00064 0.00109 0.00114 -0.00025 -0.00022 -0.00022 -0.00018 -0.00086 -0.00095 -0.00019 -0.00069 0.00043 0.00046 0.00035 0.00078 0.00026 0.00070 -0.00093 -0.00080 -0.00002 0.00093 0.00094 -0.00000 -0.00006 0.00004 -0.00001 -0.00000 0.00002 -0.00004 0.00010 0.00023 -0.00019 0.00002 -0.00002 0.00028 0.00000 -0.00000 0.00003 -0.00010 -0.00000 -0.00000 -0.00018 -0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00006 0.00002 -0.00004 -0.00000 -0.00006 -0.00020 0.00015 -0.00010 -0.00003 -0.00016 -0.00009 -0.00013 0.00008 0.00015 -0.00011 -0.00004 -0.00002 -0.00006 0.00002 0.00009 -0.00011 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00015 0.00010 -0.00029 -0.00020 0.00018 0.00019 0.00032 0.00024 0.00025 0.00014 -0.00009 0.00014 -0.00008 0.00013 -0.00009 -0.00002 0.00002 -0.00017 -0.00006 0.00010 0.00009 -0.00004 -0.00006 0.00020 0.00027 -0.00009 -0.00018 -0.00012 -0.00020 0.00006 0.00014 0.00013 0.00021 0.00002 -0.00010 0.00009 -0.00005 -0.00002 -0.00003 0.00006 0.00008 -0.00008 -0.00017 0.00055 -0.00010 0.00030 0.00076 -0.00070 -0.00001 -0.00001 0.00022 -0.00001 0.00003 0.00002 -0.00074 -0.00003 -0.00001 -0.00044 -0.00001 -0.00003 -0.00005 -0.00008 -0.00005 0.00004 0.00000 0.00000 0.00009 0.00004 -0.00011 -0.00010 0.00010 -0.00019 -0.00066 0.00002 -0.00013 0.00009 0.00069 -0.00034 0.00001 0.00044 0.00019 0.00005 0.00036 -0.00009 0.00002 -0.00010 -0.00051 0.00032 -0.00002 -0.00020 0.00039 -0.00030 -0.00009 0.00017 0.00000 0.00013 0.00024 0.00014 0.00017 0.00010 0.00023 0.00016 0.00018 0.00011 -0.00031 -0.00062 0.00092 0.00108 -0.00015 -0.00013 -0.00026 -0.00024 -0.00066 -0.00068 -0.00029 -0.00087 0.00032 0.00025 0.00040 0.00092 0.00040 0.00092 -0.00091 -0.00090 0.00007 0.00089 0.00092 -0.00003 2.62447 2.69238 2.62401 2.86015 3.27993 1.86779 2.02141 3.25238 2.63982 1.82924 1.84452 3.51849 1.81832 1.85620 1.86602 3.36859 1.81862 1.83065 3.35762 1.81675 1.83528 1.84891 1.91806 1.98412 1.87114 1.91205 1.89110 1.88462 2.23252 1.95442 2.04992 2.00286 2.72270 2.75801 1.97083 1.82426 1.82076 2.15746 1.66119 1.85818 2.79210 1.81373 1.86700 2.14845 1.78615 1.81334 1.79106 2.20560 1.77959 1.86013 3.03950 2.94203 3.00813 3.12064 2.93761 2.93532 2.67815 0.48637 -1.56575 0.63881 3.01132 -1.43048 0.94203 2.78312 -1.12755 1.70752 -2.22164 -0.43529 -2.82964 -1.25317 0.69925 1.12222 3.07464 2.02634 0.04184 -0.28264 -2.57936 -2.90647 -0.79086 1.20576 -3.02220 -0.67533 1.37990 -0.77825 1.29472 -1.88547 1.04767 -0.82878 1.87645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.001571 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.425056e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 17 14 16 19 18 20 22 1.3888 1.4247 1.3886 1.5136 1.7354 0.9884 1.0695 1.7207 1.3973 0.968 0.9761 1.8618 0.9622 0.9822 0.9874 1.783 0.9624 0.9687 1.777 0.9614 0.9712 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 2 2 2 3 3 4 1 1 1 6 5 17 7 7 12 6 6 14 11 9 9 12 8 8 15 9 9 10 1 1 1 1 1 1 3 5 5 5 6 9 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 13 21 12 15 15 14 16 16 19 12 18 18 15 20 20 10 22 22 109.9008 113.6846 107.206 109.5521 108.352 107.9758 127.9116 111.9864 117.4574 114.7496 156.0102 158.0604 112.9191 104.5298 104.3163 123.5738 95.1985 106.4653 159.9504 103.9079 106.9685 123.0767 102.3438 103.8954 102.6259 126.4007 101.9449 106.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 5 11 3 5 11 7 12 22 7 12 11 17 21 11 17 8 3 8 8 3 -1 -1 -1 -2 -2 174.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5435 172.3706 178.8046 168.3031 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 D28 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 7 1 1 6 6 5 5 21 21 17 17 7 7 15 15 7 12 6 11 11 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 9 9 9 9 11 11 11 11 11 11 13 15 15 3 3 3 5 5 5 5 5 5 21 21 6 6 11 11 11 11 13 13 17 17 21 21 17 17 17 17 15 15 14 19 19 22 22 22 6 7 6 7 6 7 9 10 13 13 12 15 12 15 14 16 12 18 10 22 9 18 9 18 19 19 16 8 20 153.4389 27.8532 -89.7185 36.5914 172.5305 -81.9738 53.9653 159.4505 -64.6104 97.8515 -127.2551 -24.993 -162.1884 -71.7931 40.0715 64.3133 176.178 116.1382 2.4363 -16.1775 -147.7365 -166.5468 -45.3275 69.0616 -173.2123 -38.7161 79.01 -44.5384 74.234 -108.0333 59.976 -47.5384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0222350921 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:1.4422,.1476,.1677;2.714,-.3287,.3688;.6319,-.1785,1.2925;1.3923,1.5068,-.0605;.872,-.5492,-1.0459;.9955,-1.5307,-.9864;-.1259,-.2783,-1.3804;-.4322,2.764,-.6581;-2.8132,-.2034,.8138;-1.8572,1.2961,2.6506;-1.3607,.1083,-1.7577;-2.0429,-.3213,-1.1929;1.4376,-3.0782,-.4626;.9689,-3.2314,.3625;-1.4269,1.0699,-1.5428;2.3494,-2.9102,-.204;-3.1398,-.7709,.0946;-4.0366,-.4822,-.084;-1.3788,2.5962,-.6972;-1.6062,2.3139,.2006;-1.7523,1.0295,1.735;-.8681,.6251,1.6654; 0.000000 1.372864 0.000000 1.424117 2.282717 0.000000 1.379099 2.302224 2.291058 0.000000 1.511089 2.333006 2.379669 2.338534 0.000000 2.085288 2.496968 2.674744 3.200208 0.991044 0.000000 2.244284 3.335746 2.779978 2.689487 1.086779 1.726671 0.000000 3.322756 4.529667 3.687136 2.294888 3.581689 4.537695 3.141764 0.000000 4.318446 5.546460 3.478269 4.623333 4.142225 4.416832 3.470032 4.079265 0.000000 4.286047 5.361217 3.196047 4.237209 4.951494 5.418206 4.660949 3.890004 2.556599 0.000000 3.400722 4.616940 3.654600 3.523517 2.433910 2.972021 1.347789 3.020552 2.969674 4.592360 0.000000 3.770575 5.006723 3.654077 4.052754 2.927490 3.276795 1.926627 3.521209 2.152663 4.174048 0.984293 0.000000 3.286778 3.143226 3.483904 4.602768 2.656260 1.692463 3.335619 6.137182 5.287953 6.299377 4.434118 4.499782 0.000000 3.417608 3.386961 3.209192 4.775880 3.031022 2.170877 3.599605 6.240934 4.865796 5.806946 4.590811 4.467547 0.961262 0.000000 3.465296 4.770489 3.719668 3.214954 2.855442 3.597376 1.880605 2.154482 3.016008 4.221400 0.987586 1.561174 5.155498 5.279338 0.000000 3.211114 2.669276 3.556864 4.521756 2.909599 2.085247 3.799752 6.335591 5.917300 6.598261 5.028938 5.193559 0.962522 1.526449 5.647520 0.000000 4.673713 5.876841 4.001416 5.074601 4.176595 4.341253 3.391405 4.515792 0.972538 3.528467 2.714582 1.750158 5.156213 4.796515 3.000588 5.898876 0.000000 5.520626 6.767490 4.876652 5.781830 5.002364 5.218774 4.124992 4.884519 1.542861 3.922968 3.210942 2.287001 6.070353 5.728140 3.368613 6.833022 0.958910 0.000000 3.834292 5.142233 3.962390 3.044876 3.883478 4.769985 3.209235 0.962120 3.489716 3.623011 2.704580 3.032896 6.339234 6.371476 1.745535 6.668082 3.881391 4.112958 0.000000 3.739888 5.067125 3.523257 3.116179 3.986557 4.791596 3.377909 1.522485 2.858308 2.664800 2.959738 3.012816 6.227312 6.116214 2.149209 6.565199 3.446647 3.715709 0.968169 0.000000 3.666011 4.864110 2.709209 3.652490 4.136771 4.638111 3.749850 3.236958 1.869303 0.959279 3.633325 3.237606 5.646116 5.238746 3.294174 6.008774 2.803109 3.288168 2.917119 2.006380 0.000000 2.794468 3.927172 1.742120 2.977583 3.429009 3.892712 3.262493 3.188019 2.279237 1.548887 3.496759 3.232016 4.853776 4.465969 3.286749 5.132774 3.094589 3.784925 3.118966 2.354280 0.974796 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:-1.2459,-.8255,.0989;-2.5852,-1.0455,.3051;-.6575,-.3332,1.2987;-.5624,-1.9453,-.3264;-1.1085,.2364,-.9674;-1.6819,1.0199,-.7687;-.1113,.5254,-1.2884;1.6233,-2.0796,-1.0129;2.3475,1.3931,1.0013;2.2694,-.6439,2.5443;1.1481,.833,-1.657;1.5594,1.4411,-1.0013;-2.7917,2.0716,-.0429;-2.4297,2.2987,.8181;1.6691,-.0028,-1.5847;-3.5068,1.4543,.1421;2.3455,2.151,.3919;3.2665,2.3527,.2172;2.375,-1.48,-.9793;2.4654,-1.2665,-.0393;2.0255,-.3208,1.6747;1.0538,-.3778,1.6221; 1.0257103 0.6316634 0.5362955 -24.65511 -24.64422 -24.63831 -19.17438 -19.16888 -19.16424 -19.15409 -19.14505 -19.14146 -6.86395 -1.20783 -1.16403 -1.15986 -1.07462 -1.06272 -1.05963 -1.04578 -1.03797 -1.02398 -0.59746 -0.59394 -0.58429 -0.58124 -0.56728 -0.55574 -0.55085 -0.53316 -0.51204 -0.49961 -0.45557 -0.45069 -0.44062 -0.43067 -0.42156 -0.42055 -0.40935 -0.40520 -0.39206 -0.38410 -0.37559 -0.37116 -0.36441 -0.35964 -0.34749 -0.34425 -0.33216 -0.02628 -0.00871 0.02215 0.02775 0.04943 0.05908 0.07017 0.09069 0.09780 0.10759 0.10790 0.12155 0.12925 0.13395 0.14260 0.14565 0.14992 0.15717 0.16136 0.17450 0.18393 0.18758 0.19227 0.20526 0.21057 0.21988 0.22016 0.22599 0.23217 0.23818 0.24727 0.25050 0.26127 0.27162 0.28045 0.28385 0.29262 0.30265 0.30478 0.30887 0.31703 0.32115 0.33065 0.34957 0.35184 0.35445 0.37395 0.38779 0.40426 0.42708 0.42985 0.43676 0.46245 0.47199 0.48471 0.48958 0.49753 0.51364 0.51800 0.53055 0.53776 0.54886 0.56431 0.56628 0.58395 0.59119 0.61575 0.63434 0.64757 0.66261 0.66561 0.76106 0.89859 0.92523 0.93463 0.94215 0.95347 0.96433 0.97068 0.97845 1.00235 1.00583 1.01103 1.02075 1.02286 1.03654 1.03994 1.05944 1.09774 1.10081 1.13845 1.17789 1.20338 1.22542 1.25002 1.25348 1.26894 1.27475 1.28744 1.30150 1.31230 1.32446 1.33831 1.35564 1.36628 1.37042 1.38042 1.39051 1.39949 1.40239 1.41940 1.43881 1.44780 1.46697 1.47321 1.48357 1.50329 1.52063 1.54777 1.55792 1.58666 1.61029 1.61609 1.62663 1.65301 1.67229 1.68641 1.70452 1.72304 1.75312 1.76886 1.81487 1.88631 1.94311 1.96693 1.98990 2.00020 2.00811 2.02789 2.04877 2.08077 2.11947 2.17376 2.22053 2.23175 2.26627 2.28333 2.32959 2.33518 2.36313 2.40263 2.44539 2.49462 2.54996 2.55648 2.61175 2.63169 2.64597 2.65455 2.74350 2.75411 2.76914 2.80239 2.90404 3.04657 3.06591 3.07462 3.08281 3.10303 3.11964 3.12832 3.15101 3.16018 3.21628 3.26269 3.26963 3.28704 3.29863 3.30008 3.32615 3.33729 3.45433 3.60581 3.67164 3.67907 3.68649 3.72267 3.77865 3.78497 3.80163 3.80898 3.81895 3.83634 3.84486 3.84570 3.87542 3.88103 3.89159 3.90965 3.92774 3.93004 3.96043 3.98950 4.09265 4.26561 4.27516 4.39536 4.64549 4.66958 4.96642 4.97754 4.98668 4.99336 5.01823 5.08411 5.32406 5.34944 5.36088 5.39260 5.44135 5.50123 5.57383 5.61660 5.64367 5.66212 5.67118 5.87412 6.29850 6.33143 6.35519 6.37626 6.42988 6.45311 6.49251 6.61093 6.66524 14.56146 49.84557 49.84708 49.88621 49.89693 49.93560 49.95335 66.83373 66.84128 66.85812 1-A. 2.3978 2.5122 3.5496 4.9659 -52.0934 -64.9350 -58.9469 -3.0517 5.3230 1.0715 6.5650 -6.2766 -0.2884 -3.0517 5.3230 1.0715 7.3147 -9.0054 33.4081 11.5777 39.9333 30.6520 6.8104 -8.4767 9.4535 -18.1079 -1187.9918 -753.4469 -388.5265 78.0311 39.4314 25.2387 11.0772 58.0226 -3.4951 -343.9999 -278.5083 -184.3943 0.6719 -20.1220 -21.7029 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; 0.000000 1.388779 0.000000 1.424699 2.303361 0.000000 1.388606 2.325139 2.298293 0.000000 1.513618 2.337385 2.383010 2.348738 0.000000 2.094833 2.431491 2.786022 3.193460 0.988445 0.000000 2.219861 3.316924 2.692210 2.738802 1.069524 1.733804 0.000000 3.053153 4.285861 3.400035 2.044767 3.370001 4.352393 3.046513 0.000000 4.358237 5.578925 3.416037 4.666357 4.307220 4.761677 3.607159 4.030591 0.000000 4.333783 5.380928 3.229144 4.265722 5.089180 5.700902 4.783926 3.830914 2.553098 0.000000 3.396476 4.633018 3.544176 3.588739 2.463554 3.056347 1.397301 3.027468 3.035301 4.672747 0.000000 3.773215 5.019330 3.542174 4.109515 3.002971 3.462374 1.996552 3.514926 2.228985 4.253407 0.982239 0.000000 3.233981 2.811465 3.739548 4.493091 2.654343 1.720683 3.431653 5.958531 6.007360 6.844405 4.685960 4.949885 0.000000 3.819970 3.430219 4.004880 5.161599 3.323914 2.391331 3.964687 6.566026 6.041967 6.963980 5.102772 5.195161 0.962385 0.000000 3.429213 4.761006 3.595598 3.245319 2.837819 3.632727 1.902581 2.197782 3.046289 4.283028 0.987445 1.555476 5.328953 5.810373 0.000000 2.889596 2.107045 3.462928 4.129267 2.769453 2.049703 3.713725 5.829578 6.204430 6.669316 5.059745 5.353152 0.968745 1.546980 5.562245 0.000000 4.658134 5.856149 3.864172 5.087383 4.287092 4.627824 3.475347 4.470491 0.976087 3.525016 2.739474 1.782976 5.845891 5.841432 3.004240 6.192069 0.000000 5.591747 6.810432 4.791773 5.934365 5.190784 5.535334 4.318093 5.093356 1.557159 3.978174 3.391132 2.444234 6.746497 6.710653 3.583236 7.130118 0.961387 0.000000 3.656873 4.985043 3.751989 2.881520 3.759385 4.706634 3.173322 0.967998 3.488510 3.612002 2.725717 3.061015 6.367558 6.897846 1.777012 6.352084 3.892718 4.389156 0.000000 3.665823 5.001659 3.397274 3.054483 3.980933 4.870877 3.426620 1.527023 2.848231 2.660036 3.014617 3.064191 6.446165 6.870164 2.203519 6.393621 3.447865 3.940147 0.971204 0.000000 3.702951 4.880264 2.694993 3.684364 4.269325 4.910208 3.872076 3.170701 1.861786 0.962220 3.710754 3.312652 6.168513 6.337838 3.351251 6.077309 2.791112 3.363503 2.898021 1.995070 0.000000 2.842457 3.944842 1.735372 3.025718 3.567286 4.156689 3.374270 3.067473 2.275436 1.555776 3.565932 3.291818 5.321984 5.508773 3.334729 5.161600 3.062269 3.823791 3.061687 2.327056 0.978427 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:-1.1603,-.761,.1204;-2.4839,-.9839,.4769;-.4077,-.3751,1.2669;-.5548,-1.8531,-.487;-1.1494,.3874,-.8655;-1.8277,1.0715,-.6443;-.1974,.7785,-1.1565;1.3431,-1.8482,-1.2481;2.6164,1.2003,1.0608;2.5838,-1.0398,2.2851;1.0869,1.1521,-1.5606;1.581,1.6375,-.8641;-3.285,1.6758,.0427;-3.3097,2.3348,.7437;1.5746,.2989,-1.6562;-3.5468,.8352,.4467;2.5229,2.0514,.5921;3.3974,2.4492,.5558;2.164,-1.3371,-1.2901;2.4391,-1.2608,-.3618;2.2695,-.5744,1.5038;1.2921,-.5851,1.5468; 1.0940188 0.5912322 0.5234737 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= 2.36D-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 9.43381932e-01 9.88381112e-01 1.39651082e+00 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 0.001404179 -0.000543752 -0.003120351 0.005938829 -0.004726632 0.000537773 -0.006099419 -0.001622891 0.004168012 -0.003609108 0.007636142 -0.002048269 -0.000299340 -0.001962620 -0.002058118 -0.000216559 0.002057813 -0.000179701 0.003102785 -0.000578024 0.001512091 0.005065442 0.001076338 0.000688687 0.000588620 0.002403634 0.003215814 -0.000411489 0.000920229 0.002916544 -0.001838128 0.000062091 -0.001821546 -0.000552821 -0.000222337 -0.000383081 -0.001043704 0.000450200 -0.002427435 -0.001467083 -0.001628700 0.002714933 -0.000939580 0.000701156 -0.000377326 0.003792473 0.000272442 0.001025210 0.002029440 -0.001805095 -0.002145581 -0.003926179 -0.000080706 0.000010794 -0.002262361 -0.000552528 -0.002671959 -0.000873189 -0.000703317 0.003791654 -0.002865602 0.000390510 -0.004078427 0.004482792 -0.001543953 0.000730283 0.007636142 0.002546118 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548091840941 -783.548092368328 -0.000000527387 -783.548092362398 0.000000005930 -783.548092380516 -0.000000018118 -783.548092380684 -0.000000000167 -783.548092380690 -0.000000000006 -783.548092381 6 7.811763123573e+02 -3.223053394126e+03 9.764849003840e+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) PT19261.200S Fri Sep 30 02:28:34 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 0.871711 -0.342984 -0.393276 -0.350690 -0.929742 0.487715 0.610870 0.279731 0.351695 0.316451 -0.728376 0.401451 -0.547280 0.279144 0.364513 0.287167 -0.627547 0.274415 -0.562814 0.320870 -0.654281 0.291257 -0.00000 -24.65809 -24.65149 -24.65117 -19.17439 -19.16603 -19.16573 -19.14796 -19.13996 -19.13126 -6.87568 -1.21225 -1.16902 -1.16807 -1.07569 -1.05601 -1.05359 -1.03884 -1.02956 -1.01614 -0.60779 -0.60077 -0.58244 -0.57401 -0.56234 -0.54778 -0.54439 -0.53237 -0.51659 -0.50504 -0.45227 -0.44486 -0.43658 -0.43092 -0.42498 -0.41841 -0.40928 -0.40475 -0.39813 -0.38684 -0.37956 -0.37466 -0.35953 -0.35632 -0.34414 -0.34156 -0.32307 -0.02041 -0.00630 0.02429 0.03187 0.04855 0.06367 0.06986 0.08792 0.10082 0.11036 0.11690 0.13022 0.13293 0.13655 0.14085 0.14849 0.15325 0.16668 0.16771 0.17383 0.17927 0.18968 0.19398 0.20492 0.21270 0.21686 0.22178 0.22279 0.23424 0.24033 0.24286 0.24726 0.25736 0.26902 0.27693 0.28045 0.28869 0.30143 0.30588 0.31134 0.32651 0.33121 0.33554 0.34417 0.34929 0.35965 0.37119 0.39264 0.39542 0.41308 0.42775 0.44438 0.47255 0.48185 0.49067 0.49407 0.50728 0.51264 0.51613 0.52064 0.53411 0.54235 0.55671 0.56364 0.58801 0.59800 0.61839 0.63172 0.65064 0.65355 0.67659 0.75496 0.90192 0.92743 0.93128 0.95254 0.95893 0.96648 0.97187 0.98265 0.99095 1.00802 1.01489 1.01797 1.03029 1.03391 1.04596 1.05716 1.09558 1.10559 1.12820 1.16269 1.21558 1.22920 1.25277 1.25660 1.26866 1.27233 1.29525 1.30755 1.31182 1.33340 1.34486 1.35574 1.36418 1.37002 1.37870 1.38775 1.39547 1.40496 1.41003 1.44563 1.45876 1.46807 1.47006 1.49064 1.50139 1.52549 1.54225 1.55581 1.58467 1.58657 1.60078 1.63131 1.64456 1.67876 1.68924 1.71049 1.72499 1.76711 1.78760 1.81943 1.91338 1.95254 1.96429 1.98144 1.99949 2.02302 2.03946 2.07435 2.09181 2.11053 2.17950 2.21123 2.21196 2.25506 2.25974 2.31157 2.32738 2.35043 2.40489 2.42842 2.47228 2.47814 2.48946 2.60184 2.60450 2.64003 2.66797 2.73506 2.74623 2.75452 2.77400 2.87606 3.04938 3.06933 3.08651 3.09558 3.11459 3.12855 3.13864 3.15793 3.16572 3.20432 3.23516 3.26567 3.28650 3.29569 3.30440 3.33256 3.33969 3.44588 3.61695 3.66181 3.67901 3.68724 3.71739 3.77558 3.77880 3.79867 3.80468 3.81451 3.82719 3.83805 3.85449 3.86674 3.87799 3.89603 3.91192 3.91311 3.92540 3.95311 3.98062 4.07658 4.24219 4.25589 4.37192 4.63855 4.66190 4.95756 4.96769 4.98043 4.98496 5.02727 5.06955 5.32051 5.34488 5.35892 5.39696 5.43677 5.47856 5.59526 5.61317 5.63561 5.64578 5.66462 5.81765 6.29599 6.31666 6.36979 6.37706 6.43066 6.44268 6.48563 6.61458 6.66572 14.53351 49.83989 49.84933 49.88542 49.89907 49.91904 49.95233 66.82628 66.83330 66.84359 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 0.891652 -0.360846 -0.380821 -0.368866 -0.898699 0.485802 0.615836 0.283657 0.352319 0.312331 -0.722030 0.399846 -0.561107 0.278526 0.355980 0.287439 -0.641448 0.282413 -0.577762 0.322648 -0.652356 0.295484 -0.00000 7.99623508e-01 1.00636474e+00 1.55269364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0324 2.5579 3.9466 5.1234 -49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619 7.3622 -3.0226 -4.3397 -4.0214 4.8327 0.1619 25.8241 11.9311 27.9715 4.1072 38.7121 49.6139 2.7905 -10.1968 15.0842 -22.1822 -1316.4682 -617.7782 -409.4968 79.3045 14.7018 -9.1156 9.1060 52.9626 -10.5648 -287.5208 -295.8100 -179.6175 22.0130 -5.9371 -24.7301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5480924 9.025E-9 1.432E-5 1.4256491,1.130276,-2.5559251,-4.0023045,-4.0609882,2.6724049 C01 [X(B1F3H12O6)] -1.3085634 -0.8517159 1.2748596 0.000044330 0.000004874 0.000015321 -0.000026859 0.000010873 -0.000010627 -0.000003136 -0.000006671 0.000002022 -0.000008036 -0.000008560 0.000000205 0.000021839 0.000009207 0.000000319 -0.000009181 0.000028873 0.000005373 -0.000045972 -0.000011725 -0.000014694 0.000007125 -0.000009542 -0.000003597 -0.000031250 -0.000019184 0.000002721 -0.000005349 -0.000003598 -0.000001115 -0.000006655 -0.000012814 -0.000005436 0.000010669 -0.000005731 0.000007471 0.000004026 -0.000031084 0.000004109 0.000004292 0.000002297 0.000002887 0.000028673 0.000019390 0.000011905 -0.000009137 0.000008049 -0.000000250 0.000012253 0.000013196 -0.000013994 0.000001549 -0.000002799 0.000003233 -0.000003480 -0.000002617 -0.000004998 0.000001527 0.000000568 -0.000001668 0.000024338 0.000019076 -0.000000218 -0.000011566 -0.000002079 0.000001031 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; Gaussian 16 GINC-DEPAZ02 LAMSABHI Optimization 6Agua-BF3 CONF78 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; Optimization 6Agua-BF3 CONF78 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/CONF78/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 17 14 16 19 18 20 22 1.3888 1.4247 1.3886 1.5136 1.7354 0.9884 1.0695 1.7207 1.3973 0.968 0.9761 1.8618 0.9622 0.9822 0.9874 1.783 0.9624 0.9687 1.777 0.9614 0.9712 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 A27 A28 2 2 2 3 3 4 1 1 1 6 5 17 7 7 12 6 6 14 11 9 9 12 8 8 15 9 9 10 1 1 1 1 1 1 3 5 5 5 6 9 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 22 6 7 7 13 21 12 15 15 14 16 16 19 12 18 18 15 20 20 10 22 22 109.9008 113.6846 107.206 109.5521 108.352 107.9758 127.9116 111.9864 117.4574 114.7496 156.0102 158.0604 112.9191 104.5298 104.3163 123.5738 95.1985 106.4653 159.9504 103.9079 106.9685 123.0767 102.3438 103.8954 102.6259 126.4007 101.9449 106.5785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 5 11 3 5 11 3 7 12 22 7 12 22 11 17 21 11 17 21 8 3 8 8 3 8 -1 -1 -1 -2 -2 -2 174.162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5435 172.3706 178.8046 168.3031 168.1815 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 D28 D29 D30 D31 D32 D33 2 4 5 2 2 3 3 4 4 1 1 1 7 1 1 6 6 5 5 21 21 17 17 7 7 15 15 7 12 6 11 11 20 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 9 9 9 9 11 11 11 11 11 11 13 15 15 15 3 3 3 5 5 5 5 5 5 21 21 6 6 11 11 11 11 13 13 17 17 21 21 17 17 17 17 15 15 14 19 19 19 22 22 22 6 7 6 7 6 7 9 10 13 13 12 15 12 15 14 16 12 18 10 22 9 18 9 18 19 19 16 8 20 8 153.4389 27.8532 -89.7185 36.5914 172.5305 -81.9738 53.9653 159.4505 -64.6104 97.8515 -127.2551 -24.993 -162.1884 -71.7931 40.0715 64.3133 176.178 116.1382 2.4363 -16.1775 -147.7365 -166.5468 -45.3275 69.0616 -173.2123 -38.7161 79.01 -44.5384 74.234 -108.0333 59.976 -47.5384 107.5144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00078 0.00089 0.00108 0.00187 0.00230 0.00457 0.00534 0.00632 0.00681 0.00715 0.00947 0.01047 0.01195 0.01242 0.01412 0.01587 0.01721 0.01797 0.01894 0.02026 0.02182 0.02390 0.02451 0.02870 0.03241 0.03738 0.04500 0.05037 0.05936 0.05999 0.06440 0.07461 0.08355 0.08675 0.08935 0.09845 0.10222 0.12317 0.12613 0.14295 0.18141 0.24105 0.25328 0.28204 0.29272 0.31968 0.40091 0.42036 0.46426 0.46739 0.47296 0.48511 0.49608 0.51224 0.51416 0.53707 0.54018 0.54236 0.54417 Angle between quadratic step and forces= 68.64 degrees. 1 2 3 0.00142673 0.00000138 0.00000000 0.00000144 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D28 D29 D30 D31 D32 D33 2.62441 2.69229 2.62408 2.86032 3.27938 1.86789 2.02111 3.25162 2.64052 1.82925 1.84454 3.51827 1.81833 1.85616 1.86600 3.36934 1.81864 1.83066 3.35807 1.81676 1.83531 1.84896 1.91813 1.98417 1.87110 1.91204 1.89110 1.88453 2.23248 1.95453 2.05002 2.00276 2.72289 2.75867 1.97081 1.82439 1.82066 2.15677 1.66153 1.85817 2.79166 1.81354 1.86695 2.14809 1.78624 1.81332 1.79116 2.20611 1.77927 1.86015 3.03970 2.94164 3.00843 3.12073 2.93744 2.93532 2.67801 0.48613 -1.56588 0.63864 3.01123 -1.43071 0.94187 2.78294 -1.12766 1.70783 -2.22102 -0.43621 -2.83072 -1.25303 0.69938 1.12248 3.07489 2.02699 0.04252 -0.28235 -2.57849 -2.90679 -0.79111 1.20535 -3.02312 -0.67572 1.37898 -0.77734 1.29563 -1.88554 1.04678 -0.82970 1.87648 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00005 -0.00009 0.00033 -0.00017 0.00095 0.00193 -0.00201 0.00004 -0.00007 0.00181 0.00000 0.00003 0.00020 -0.00089 -0.00001 0.00001 -0.00196 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00013 -0.00003 -0.00002 -0.00001 -0.00009 -0.00031 0.00010 -0.00032 -0.00035 -0.00206 -0.00039 -0.00034 0.00018 -0.00016 -0.00107 -0.00013 0.00091 0.00083 0.00013 0.00116 -0.00037 0.00000 0.00004 -0.00045 -0.00035 -0.00005 -0.00025 0.00033 -0.00030 -0.00009 0.00069 0.00052 0.00042 0.00052 0.00056 0.00098 0.00022 0.00095 0.00019 0.00100 0.00025 0.00035 -0.00027 0.00081 0.00136 -0.00031 -0.00050 -0.00105 -0.00123 -0.00267 -0.00162 -0.00056 -0.00256 0.00032 -0.00040 0.00150 0.00336 0.00170 0.00356 0.00001 -0.00050 0.00160 -0.00041 -0.00031 -0.00010 -0.00010 0.00010 0.00005 -0.00009 0.00033 -0.00017 0.00095 0.00193 -0.00201 0.00004 -0.00007 0.00181 0.00000 0.00003 0.00020 -0.00089 -0.00001 0.00001 -0.00196 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00013 -0.00003 -0.00002 -0.00001 -0.00009 -0.00031 0.00010 -0.00032 -0.00035 -0.00206 -0.00039 -0.00034 0.00018 -0.00016 -0.00107 -0.00013 0.00091 0.00083 0.00013 0.00116 -0.00037 0.00000 0.00004 -0.00045 -0.00035 -0.00005 -0.00025 0.00033 -0.00030 -0.00009 0.00069 0.00052 0.00042 0.00052 0.00056 0.00098 0.00022 0.00095 0.00019 0.00100 0.00025 0.00035 -0.00027 0.00081 0.00136 -0.00031 -0.00050 -0.00105 -0.00123 -0.00267 -0.00162 -0.00056 -0.00256 0.00032 -0.00040 0.00150 0.00336 0.00170 0.00356 0.00001 -0.00050 0.00160 -0.00041 -0.00031 -0.00010 2.62431 2.69239 2.62413 2.86024 3.27970 1.86772 2.02206 3.25355 2.63851 1.82929 1.84446 3.52007 1.81833 1.85619 1.86620 3.36845 1.81864 1.83067 3.35610 1.81675 1.83532 1.84894 1.91811 1.98413 1.87123 1.91201 1.89108 1.88453 2.23239 1.95422 2.05012 2.00244 2.72254 2.75661 1.97041 1.82405 1.82084 2.15661 1.66045 1.85804 2.79257 1.81436 1.86708 2.14925 1.78586 1.81332 1.79120 2.20566 1.77893 1.86009 3.03945 2.94197 3.00813 3.12064 2.93813 2.93584 2.67844 0.48665 -1.56533 0.63962 3.01145 -1.42977 0.94206 2.78394 -1.12742 1.70819 -2.22129 -0.43540 -2.82936 -1.25334 0.69888 1.12143 3.07366 2.02432 0.04090 -0.28291 -2.58105 -2.90647 -0.79152 1.20685 -3.01976 -0.67402 1.38255 -0.77733 1.29512 -1.88394 1.04637 -0.83001 1.87638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.007198 0.001427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861905e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 681.8662085875 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) -0.0221195834 0.000000 1.388779 0.000000 1.424699 2.303361 0.000000 1.388606 2.325139 2.298293 0.000000 1.513618 2.337385 2.383010 2.348738 0.000000 2.094833 2.431491 2.786022 3.193460 0.988445 0.000000 2.219861 3.316924 2.692210 2.738802 1.069524 1.733804 0.000000 3.053153 4.285861 3.400035 2.044767 3.370001 4.352393 3.046513 0.000000 4.358237 5.578925 3.416037 4.666357 4.307220 4.761677 3.607159 4.030591 0.000000 4.333783 5.380928 3.229144 4.265722 5.089180 5.700902 4.783926 3.830914 2.553098 0.000000 3.396476 4.633018 3.544176 3.588739 2.463554 3.056347 1.397301 3.027468 3.035301 4.672747 0.000000 3.773215 5.019330 3.542174 4.109515 3.002971 3.462374 1.996552 3.514926 2.228985 4.253407 0.982239 0.000000 3.233981 2.811465 3.739548 4.493091 2.654343 1.720683 3.431653 5.958531 6.007360 6.844405 4.685960 4.949885 0.000000 3.819970 3.430219 4.004880 5.161599 3.323914 2.391331 3.964687 6.566026 6.041967 6.963980 5.102772 5.195161 0.962385 0.000000 3.429213 4.761006 3.595598 3.245319 2.837819 3.632727 1.902581 2.197782 3.046289 4.283028 0.987445 1.555476 5.328953 5.810373 0.000000 2.889596 2.107045 3.462928 4.129267 2.769453 2.049703 3.713725 5.829578 6.204430 6.669316 5.059745 5.353152 0.968745 1.546980 5.562245 0.000000 4.658134 5.856149 3.864172 5.087383 4.287092 4.627824 3.475347 4.470491 0.976087 3.525016 2.739474 1.782976 5.845891 5.841432 3.004240 6.192069 0.000000 5.591747 6.810432 4.791773 5.934365 5.190784 5.535334 4.318093 5.093356 1.557159 3.978174 3.391132 2.444234 6.746497 6.710653 3.583236 7.130118 0.961387 0.000000 3.656873 4.985043 3.751989 2.881520 3.759385 4.706634 3.173322 0.967998 3.488510 3.612002 2.725717 3.061015 6.367558 6.897846 1.777012 6.352084 3.892718 4.389156 0.000000 3.665823 5.001659 3.397274 3.054483 3.980933 4.870877 3.426620 1.527023 2.848231 2.660036 3.014617 3.064191 6.446165 6.870164 2.203519 6.393621 3.447865 3.940147 0.971204 0.000000 3.702951 4.880264 2.694993 3.684364 4.269325 4.910208 3.872076 3.170701 1.861786 0.962220 3.710754 3.312652 6.168513 6.337838 3.351251 6.077309 2.791112 3.363503 2.898021 1.995070 0.000000 2.842457 3.944842 1.735372 3.025718 3.567286 4.156689 3.374270 3.067473 2.275436 1.555776 3.565932 3.291818 5.321984 5.508773 3.334729 5.161600 3.062269 3.823791 3.061687 2.327056 0.978427 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:-1.1603,-.761,.1204;-2.4839,-.9839,.4769;-.4077,-.3751,1.2669;-.5548,-1.8531,-.487;-1.1494,.3874,-.8655;-1.8277,1.0715,-.6443;-.1974,.7785,-1.1565;1.3431,-1.8482,-1.2481;2.6164,1.2003,1.0608;2.5838,-1.0398,2.2851;1.0869,1.1521,-1.5606;1.581,1.6375,-.8641;-3.285,1.6758,.0427;-3.3097,2.3348,.7437;1.5746,.2989,-1.6562;-3.5468,.8352,.4467;2.5229,2.0514,.5921;3.3974,2.4492,.5558;2.164,-1.3371,-1.2901;2.4391,-1.2608,-.3618;2.2695,-.5744,1.5038;1.2921,-.5851,1.5468; 1.0940188 0.5912322 0.5234737 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= 2.36D-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 -783.548092380701 -783.548092381 1 7.811763142191e+02 -3.223053400633e+03 9.764849050295e+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= 3.11D+01 9.85D-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= 2.15D+00 2.06D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.33D-02 1.87D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.55D-05 1.13D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.33D-07 3.23D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.03D-10 1.15D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 9.26D-14 3.03D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 7.99D-17 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.326 -0.821 65.234 -0.327 0.581 60.446 81.009 0.404 77.649 -0.265 0.756 73.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6175.800S Fri Sep 30 02:46:22 2022 -24.65809 -24.65149 -24.65117 -19.17439 -19.16603 -19.16573 -19.14796 -19.13996 -19.13126 -6.87568 -1.21225 -1.16902 -1.16807 -1.07569 -1.05601 -1.05359 -1.03884 -1.02956 -1.01614 -0.60779 -0.60077 -0.58244 -0.57401 -0.56234 -0.54778 -0.54439 -0.53237 -0.51659 -0.50505 -0.45227 -0.44486 -0.43658 -0.43092 -0.42498 -0.41841 -0.40928 -0.40475 -0.39813 -0.38684 -0.37956 -0.37466 -0.35953 -0.35632 -0.34414 -0.34156 -0.32307 -0.02041 -0.00630 0.02429 0.03187 0.04855 0.06367 0.06986 0.08792 0.10082 0.11036 0.11690 0.13022 0.13293 0.13655 0.14085 0.14849 0.15325 0.16668 0.16771 0.17383 0.17927 0.18968 0.19398 0.20492 0.21270 0.21686 0.22178 0.22279 0.23424 0.24033 0.24286 0.24726 0.25736 0.26902 0.27693 0.28045 0.28869 0.30143 0.30588 0.31134 0.32651 0.33121 0.33554 0.34417 0.34929 0.35965 0.37119 0.39264 0.39542 0.41308 0.42775 0.44438 0.47255 0.48185 0.49067 0.49407 0.50728 0.51264 0.51613 0.52064 0.53411 0.54235 0.55671 0.56364 0.58801 0.59800 0.61839 0.63172 0.65064 0.65355 0.67659 0.75496 0.90192 0.92743 0.93128 0.95254 0.95893 0.96648 0.97187 0.98265 0.99095 1.00802 1.01489 1.01797 1.03029 1.03391 1.04596 1.05716 1.09558 1.10559 1.12820 1.16269 1.21558 1.22920 1.25277 1.25660 1.26866 1.27233 1.29525 1.30755 1.31182 1.33340 1.34486 1.35574 1.36418 1.37002 1.37870 1.38775 1.39547 1.40496 1.41003 1.44563 1.45876 1.46807 1.47006 1.49064 1.50139 1.52549 1.54225 1.55581 1.58467 1.58657 1.60078 1.63131 1.64456 1.67876 1.68924 1.71049 1.72499 1.76711 1.78760 1.81943 1.91338 1.95254 1.96429 1.98144 1.99949 2.02302 2.03946 2.07435 2.09181 2.11053 2.17950 2.21123 2.21196 2.25506 2.25974 2.31157 2.32738 2.35043 2.40489 2.42842 2.47228 2.47814 2.48946 2.60184 2.60450 2.64003 2.66797 2.73506 2.74623 2.75452 2.77400 2.87606 3.04938 3.06933 3.08651 3.09558 3.11459 3.12855 3.13864 3.15793 3.16572 3.20432 3.23516 3.26567 3.28650 3.29569 3.30440 3.33256 3.33969 3.44588 3.61695 3.66181 3.67901 3.68724 3.71739 3.77558 3.77880 3.79867 3.80468 3.81451 3.82719 3.83805 3.85449 3.86674 3.87799 3.89603 3.91192 3.91311 3.92540 3.95311 3.98062 4.07658 4.24219 4.25589 4.37192 4.63855 4.66190 4.95756 4.96769 4.98043 4.98496 5.02727 5.06955 5.32051 5.34488 5.35892 5.39696 5.43677 5.47856 5.59526 5.61317 5.63561 5.64578 5.66462 5.81765 6.29599 6.31666 6.36979 6.37706 6.43066 6.44268 6.48563 6.61458 6.66572 14.53351 49.83989 49.84933 49.88542 49.89907 49.91904 49.95233 66.82628 66.83330 66.84359 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 0.891651 -0.360845 -0.380821 -0.368866 -0.898699 0.485802 0.615837 0.283658 0.352319 0.312331 -0.722030 0.399846 -0.561106 0.278526 0.355980 0.287439 -0.641448 0.282413 -0.577762 0.322648 -0.652356 0.295484 -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 0.891651 -0.360845 -0.380821 -0.368866 0.202940 0.033796 0.004859 -0.006717 0.028543 -0.044540 -0.00000 7.99623295e-01 1.00636514e+00 1.55269358e+00 7.23260078e+01 -8.20835530e-01 6.52340456e+01 -3.26834576e-01 5.81470063e-01 6.04458580e+01 -4.8018 -3.1014 -0.0005 0.0002 0.0003 3.9748 24.7745 48.0533 55.7952 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 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0.000004118 0.000004302 0.000002310 0.000002877 0.000028672 0.000019362 0.000011899 -0.000009136 0.000008042 -0.000000255 0.000012251 0.000013163 -0.000014004 0.000001531 -0.000002796 0.000003225 -0.000003483 -0.000002580 -0.000005040 0.000001516 0.000000547 -0.000001625 0.000024347 0.000019072 -0.000000206 -0.000011582 -0.000002066 0.000001031 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; Gaussian 16 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; 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 CONF78 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 46 681.8662085875 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) -0.0221195834 0.000000 1.388779 0.000000 1.424699 2.303361 0.000000 1.388606 2.325139 2.298293 0.000000 1.513618 2.337385 2.383010 2.348738 0.000000 2.094833 2.431491 2.786022 3.193460 0.988445 0.000000 2.219861 3.316924 2.692210 2.738802 1.069524 1.733804 0.000000 3.053153 4.285861 3.400035 2.044767 3.370001 4.352393 3.046513 0.000000 4.358237 5.578925 3.416037 4.666357 4.307220 4.761677 3.607159 4.030591 0.000000 4.333783 5.380928 3.229144 4.265722 5.089180 5.700902 4.783926 3.830914 2.553098 0.000000 3.396476 4.633018 3.544176 3.588739 2.463554 3.056347 1.397301 3.027468 3.035301 4.672747 0.000000 3.773215 5.019330 3.542174 4.109515 3.002971 3.462374 1.996552 3.514926 2.228985 4.253407 0.982239 0.000000 3.233981 2.811465 3.739548 4.493091 2.654343 1.720683 3.431653 5.958531 6.007360 6.844405 4.685960 4.949885 0.000000 3.819970 3.430219 4.004880 5.161599 3.323914 2.391331 3.964687 6.566026 6.041967 6.963980 5.102772 5.195161 0.962385 0.000000 3.429213 4.761006 3.595598 3.245319 2.837819 3.632727 1.902581 2.197782 3.046289 4.283028 0.987445 1.555476 5.328953 5.810373 0.000000 2.889596 2.107045 3.462928 4.129267 2.769453 2.049703 3.713725 5.829578 6.204430 6.669316 5.059745 5.353152 0.968745 1.546980 5.562245 0.000000 4.658134 5.856149 3.864172 5.087383 4.287092 4.627824 3.475347 4.470491 0.976087 3.525016 2.739474 1.782976 5.845891 5.841432 3.004240 6.192069 0.000000 5.591747 6.810432 4.791773 5.934365 5.190784 5.535334 4.318093 5.093356 1.557159 3.978174 3.391132 2.444234 6.746497 6.710653 3.583236 7.130118 0.961387 0.000000 3.656873 4.985043 3.751989 2.881520 3.759385 4.706634 3.173322 0.967998 3.488510 3.612002 2.725717 3.061015 6.367558 6.897846 1.777012 6.352084 3.892718 4.389156 0.000000 3.665823 5.001659 3.397274 3.054483 3.980933 4.870877 3.426620 1.527023 2.848231 2.660036 3.014617 3.064191 6.446165 6.870164 2.203519 6.393621 3.447865 3.940147 0.971204 0.000000 3.702951 4.880264 2.694993 3.684364 4.269325 4.910208 3.872076 3.170701 1.861786 0.962220 3.710754 3.312652 6.168513 6.337838 3.351251 6.077309 2.791112 3.363503 2.898021 1.995070 0.000000 2.842457 3.944842 1.735372 3.025718 3.567286 4.156689 3.374270 3.067473 2.275436 1.555776 3.565932 3.291818 5.321984 5.508773 3.334729 5.161600 3.062269 3.823791 3.061687 2.327056 0.978427 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:-1.1603,-.761,.1204;-2.4839,-.9839,.4769;-.4077,-.3751,1.2669;-.5548,-1.8531,-.487;-1.1494,.3874,-.8655;-1.8277,1.0715,-.6443;-.1974,.7785,-1.1565;1.3431,-1.8482,-1.2481;2.6164,1.2003,1.0608;2.5838,-1.0398,2.2851;1.0869,1.1521,-1.5606;1.581,1.6375,-.8641;-3.285,1.6758,.0427;-3.3097,2.3348,.7437;1.5746,.2989,-1.6562;-3.5468,.8352,.4467;2.5229,2.0514,.5921;3.3974,2.4492,.5558;2.164,-1.3371,-1.2901;2.4391,-1.2608,-.3618;2.2695,-.5744,1.5038;1.2921,-.5851,1.5468; 1.0940188 0.5912322 0.5234737 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= 2.36D-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 -783.548092380699 -783.548092381 1 7.811763127215e+02 -3.223053403382e+03 9.764849092755e+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. PT106.100S Fri Sep 30 02:46:45 2022 -24.65809 -24.65149 -24.65117 -19.17438 -19.16603 -19.16573 -19.14796 -19.13996 -19.13126 -6.87568 -1.21225 -1.16902 -1.16807 -1.07569 -1.05601 -1.05359 -1.03884 -1.02956 -1.01614 -0.60779 -0.60077 -0.58244 -0.57401 -0.56234 -0.54778 -0.54439 -0.53237 -0.51659 -0.50504 -0.45227 -0.44486 -0.43658 -0.43092 -0.42498 -0.41841 -0.40928 -0.40475 -0.39813 -0.38684 -0.37956 -0.37466 -0.35953 -0.35632 -0.34414 -0.34156 -0.32307 -0.02041 -0.00630 0.02429 0.03187 0.04855 0.06367 0.06986 0.08792 0.10082 0.11036 0.11690 0.13022 0.13293 0.13655 0.14085 0.14849 0.15325 0.16668 0.16771 0.17383 0.17927 0.18968 0.19398 0.20492 0.21270 0.21686 0.22178 0.22279 0.23424 0.24033 0.24286 0.24726 0.25736 0.26902 0.27693 0.28045 0.28869 0.30143 0.30588 0.31134 0.32651 0.33121 0.33554 0.34417 0.34929 0.35965 0.37119 0.39264 0.39542 0.41308 0.42775 0.44438 0.47255 0.48185 0.49067 0.49407 0.50728 0.51264 0.51613 0.52064 0.53411 0.54235 0.55671 0.56364 0.58801 0.59800 0.61839 0.63172 0.65064 0.65355 0.67659 0.75496 0.90192 0.92743 0.93128 0.95254 0.95893 0.96648 0.97187 0.98265 0.99095 1.00802 1.01489 1.01797 1.03029 1.03391 1.04596 1.05716 1.09558 1.10559 1.12820 1.16269 1.21558 1.22920 1.25277 1.25660 1.26866 1.27233 1.29525 1.30755 1.31182 1.33340 1.34486 1.35574 1.36418 1.37002 1.37870 1.38775 1.39547 1.40496 1.41003 1.44563 1.45876 1.46807 1.47006 1.49064 1.50139 1.52549 1.54225 1.55581 1.58467 1.58657 1.60078 1.63131 1.64456 1.67876 1.68924 1.71049 1.72499 1.76711 1.78760 1.81943 1.91338 1.95254 1.96429 1.98144 1.99949 2.02302 2.03946 2.07435 2.09181 2.11053 2.17950 2.21123 2.21196 2.25506 2.25974 2.31157 2.32738 2.35043 2.40489 2.42842 2.47228 2.47814 2.48946 2.60184 2.60450 2.64003 2.66797 2.73506 2.74623 2.75452 2.77400 2.87606 3.04938 3.06933 3.08651 3.09558 3.11459 3.12855 3.13864 3.15793 3.16572 3.20432 3.23516 3.26567 3.28650 3.29569 3.30440 3.33256 3.33969 3.44588 3.61695 3.66181 3.67901 3.68724 3.71739 3.77558 3.77880 3.79867 3.80468 3.81451 3.82719 3.83805 3.85449 3.86674 3.87799 3.89603 3.91192 3.91311 3.92540 3.95311 3.98062 4.07658 4.24219 4.25589 4.37192 4.63855 4.66190 4.95756 4.96769 4.98043 4.98496 5.02727 5.06955 5.32051 5.34488 5.35892 5.39696 5.43677 5.47856 5.59526 5.61317 5.63561 5.64578 5.66462 5.81765 6.29599 6.31666 6.36979 6.37706 6.43066 6.44268 6.48563 6.61458 6.66572 14.53351 49.83989 49.84933 49.88542 49.89907 49.91904 49.95233 66.82628 66.83330 66.84359 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 0.891652 -0.360846 -0.380821 -0.368866 -0.898698 0.485802 0.615836 0.283657 0.352318 0.312331 -0.722030 0.399846 -0.561107 0.278526 0.355980 0.287439 -0.641448 0.282413 -0.577762 0.322648 -0.652356 0.295484 -0.00000 2.0324 2.5579 3.9466 5.1234 -49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619 7.3622 -3.0226 -4.3397 -4.0214 4.8327 0.1619 25.8241 11.9311 27.9715 4.1072 38.7121 49.6139 2.7905 -10.1968 15.0842 -22.1822 -1316.4682 -617.7782 -409.4968 79.3045 14.7018 -9.1156 9.1060 52.9626 -10.5648 -287.5208 -295.8100 -179.6175 22.0130 -5.9371 -24.7301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5480924 RMSD=3.062e-09 Dipole=-1.3085632,-0.8517161,1.2748597 Quadrupole=1.4256483,1.1302769,-2.5559252,-4.0023045,-4.0609884,2.6724047 PG=C01 [X(B1F3H12O6)] 0 1.3094040945 0.044985472 0.2253893234 0 2.5374826468 -0.5262435783 0.5323529875 0 0.3804887023 -0.2088071958 1.2753760765 0 1.3745287262 1.4106382246 -0.0174623321 0 0.803605729 -0.6294238422 -1.031741683 0 1.0333144505 -1.590546601 -1.0541158507 0 -0.1917443653 -0.3994532272 -1.3483995845 0 -0.2110729272 2.5566713586 -0.6120620174 0 -3.0011215531 0.0528039261 0.8684577573 0 -1.9520078759 1.5517843419 2.6491111637 0 -1.4572271527 0.0408234528 -1.744834382 0 -2.1781322349 -0.3018882041 -1.1724379599 0 1.9408637335 -2.9994561728 -0.6641420609 0 1.5818335177 -3.7444803953 -0.171982067 0 -1.4475172942 1.0125794702 -1.5697836898 0 2.5545171587 -2.546128917 -0.0671572717 0 -3.3079585412 -0.5683593602 0.1808876154 0 -4.2588820921 -0.4514231802 0.1012958474 0 -1.1716301262 2.5551449701 -0.7318404279 0 -1.5173856642 2.3780129881 0.1582800879 0 -1.8526547785 1.2231786391 1.7502150607 0 -1.0056570619 0.7340825764 1.7237887618 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; 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 CONF78 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 46 681.8662085875 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) -0.0221195834 0.000000 1.388779 0.000000 1.424699 2.303361 0.000000 1.388606 2.325139 2.298293 0.000000 1.513618 2.337385 2.383010 2.348738 0.000000 2.094833 2.431491 2.786022 3.193460 0.988445 0.000000 2.219861 3.316924 2.692210 2.738802 1.069524 1.733804 0.000000 3.053153 4.285861 3.400035 2.044767 3.370001 4.352393 3.046513 0.000000 4.358237 5.578925 3.416037 4.666357 4.307220 4.761677 3.607159 4.030591 0.000000 4.333783 5.380928 3.229144 4.265722 5.089180 5.700902 4.783926 3.830914 2.553098 0.000000 3.396476 4.633018 3.544176 3.588739 2.463554 3.056347 1.397301 3.027468 3.035301 4.672747 0.000000 3.773215 5.019330 3.542174 4.109515 3.002971 3.462374 1.996552 3.514926 2.228985 4.253407 0.982239 0.000000 3.233981 2.811465 3.739548 4.493091 2.654343 1.720683 3.431653 5.958531 6.007360 6.844405 4.685960 4.949885 0.000000 3.819970 3.430219 4.004880 5.161599 3.323914 2.391331 3.964687 6.566026 6.041967 6.963980 5.102772 5.195161 0.962385 0.000000 3.429213 4.761006 3.595598 3.245319 2.837819 3.632727 1.902581 2.197782 3.046289 4.283028 0.987445 1.555476 5.328953 5.810373 0.000000 2.889596 2.107045 3.462928 4.129267 2.769453 2.049703 3.713725 5.829578 6.204430 6.669316 5.059745 5.353152 0.968745 1.546980 5.562245 0.000000 4.658134 5.856149 3.864172 5.087383 4.287092 4.627824 3.475347 4.470491 0.976087 3.525016 2.739474 1.782976 5.845891 5.841432 3.004240 6.192069 0.000000 5.591747 6.810432 4.791773 5.934365 5.190784 5.535334 4.318093 5.093356 1.557159 3.978174 3.391132 2.444234 6.746497 6.710653 3.583236 7.130118 0.961387 0.000000 3.656873 4.985043 3.751989 2.881520 3.759385 4.706634 3.173322 0.967998 3.488510 3.612002 2.725717 3.061015 6.367558 6.897846 1.777012 6.352084 3.892718 4.389156 0.000000 3.665823 5.001659 3.397274 3.054483 3.980933 4.870877 3.426620 1.527023 2.848231 2.660036 3.014617 3.064191 6.446165 6.870164 2.203519 6.393621 3.447865 3.940147 0.971204 0.000000 3.702951 4.880264 2.694993 3.684364 4.269325 4.910208 3.872076 3.170701 1.861786 0.962220 3.710754 3.312652 6.168513 6.337838 3.351251 6.077309 2.791112 3.363503 2.898021 1.995070 0.000000 2.842457 3.944842 1.735372 3.025718 3.567286 4.156689 3.374270 3.067473 2.275436 1.555776 3.565932 3.291818 5.321984 5.508773 3.334729 5.161600 3.062269 3.823791 3.061687 2.327056 0.978427 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:-1.1603,-.761,.1204;-2.4839,-.9839,.4769;-.4077,-.3751,1.2669;-.5548,-1.8531,-.487;-1.1494,.3874,-.8655;-1.8277,1.0715,-.6443;-.1974,.7785,-1.1565;1.3431,-1.8482,-1.2481;2.6164,1.2003,1.0608;2.5838,-1.0398,2.2851;1.0869,1.1521,-1.5606;1.581,1.6375,-.8641;-3.285,1.6758,.0427;-3.3097,2.3348,.7437;1.5746,.2989,-1.6562;-3.5468,.8352,.4467;2.5229,2.0514,.5921;3.3974,2.4492,.5558;2.164,-1.3371,-1.2901;2.4391,-1.2608,-.3618;2.2695,-.5744,1.5038;1.2921,-.5851,1.5468; 1.0940188 0.5912322 0.5234737 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= 2.36D-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 -783.548092380699 -783.548092381 1 7.811763127215e+02 -3.223053403382e+03 9.764849092755e+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 7.4761 165.84 0.0298 0.000 46 47 0.66590 46 48 -0.21317 -783.273350779 2 Singlet-A 7.8138 158.67 0.0265 0.000 45 47 0.62931 45 48 -0.22829 45 49 -0.17383 3 Singlet-A 7.9965 155.05 0.0373 0.000 43 47 -0.10750 44 47 0.48225 46 47 -0.15853 46 48 -0.45081 4 Singlet-A 8.0823 153.40 0.0512 0.000 43 47 0.46207 43 48 0.36794 44 47 -0.12862 46 48 -0.30747 5 Singlet-A 8.1112 152.86 0.0084 0.000 43 47 0.25960 43 48 0.17076 44 47 0.47374 46 47 0.11197 46 48 0.37874 6 Singlet-A 8.1720 151.72 0.0623 0.000 42 47 0.60211 42 48 -0.30540 7 Singlet-A 8.5110 145.68 0.0036 0.000 45 47 0.27025 45 48 0.62253 45 49 0.12302 8 Singlet-A 8.5294 145.36 0.0036 0.000 41 47 -0.13171 44 48 0.66416 9 Singlet-A 8.7398 141.86 0.0087 0.000 40 47 -0.10107 41 47 0.36760 43 47 -0.29488 43 48 0.32457 44 48 0.16654 46 49 0.29105 46 50 0.17333 10 Singlet-A 8.7519 141.67 0.0148 0.000 41 47 -0.21557 43 47 0.18390 43 48 -0.18685 46 49 0.40888 46 50 0.43072 11 Singlet-A 8.7645 141.46 0.0281 0.000 46 49 -0.47129 46 50 0.49799 12 Singlet-A 8.8535 140.04 0.0155 0.000 45 47 0.12008 45 48 -0.19959 45 49 0.61505 45 51 0.17637 13 Singlet-A 8.9045 139.24 0.0067 0.000 40 47 0.15976 41 47 0.50400 41 48 0.10816 43 47 0.22747 43 48 -0.36855 14 Singlet-A 8.9644 138.31 0.0043 0.000 40 47 -0.39550 42 47 0.28346 42 48 0.46368 43 48 -0.14235 15 Singlet-A 9.0188 137.47 0.0035 0.000 39 47 -0.13042 40 47 0.52641 42 47 0.16480 42 48 0.37163 16 Singlet-A 9.1710 135.19 0.0256 0.000 39 47 0.65677 40 47 0.10934 17 Singlet-A 9.2658 133.81 0.0034 0.000 41 48 0.60008 44 49 0.31009 18 Singlet-A 9.3061 133.23 0.0029 0.000 41 47 0.10475 41 48 -0.31512 44 49 0.59695 44 50 -0.10321 19 Singlet-A 9.4174 131.65 0.0089 0.000 36 47 -0.11495 40 48 0.60133 42 49 -0.16310 44 50 -0.21268 20 Singlet-A 9.4225 131.58 0.0157 0.000 40 48 0.19841 42 49 -0.10290 44 49 0.12460 44 50 0.60361 46 51 -0.11604 PT5774.200S Fri Sep 30 03:02:32 2022 -24.65809 -24.65149 -24.65117 -19.17438 -19.16603 -19.16573 -19.14796 -19.13996 -19.13126 -6.87568 -1.21225 -1.16902 -1.16807 -1.07569 -1.05601 -1.05359 -1.03884 -1.02956 -1.01614 -0.60779 -0.60077 -0.58244 -0.57401 -0.56234 -0.54778 -0.54439 -0.53237 -0.51659 -0.50504 -0.45227 -0.44486 -0.43658 -0.43092 -0.42498 -0.41841 -0.40928 -0.40475 -0.39813 -0.38684 -0.37956 -0.37466 -0.35953 -0.35632 -0.34414 -0.34156 -0.32307 -0.02041 -0.00630 0.02429 0.03187 0.04855 0.06367 0.06986 0.08792 0.10082 0.11036 0.11690 0.13022 0.13293 0.13655 0.14085 0.14849 0.15325 0.16668 0.16771 0.17383 0.17927 0.18968 0.19398 0.20492 0.21270 0.21686 0.22178 0.22279 0.23424 0.24033 0.24286 0.24726 0.25736 0.26902 0.27693 0.28045 0.28869 0.30143 0.30588 0.31134 0.32651 0.33121 0.33554 0.34417 0.34929 0.35965 0.37119 0.39264 0.39542 0.41308 0.42775 0.44438 0.47255 0.48185 0.49067 0.49407 0.50728 0.51264 0.51613 0.52064 0.53411 0.54235 0.55671 0.56364 0.58801 0.59800 0.61839 0.63172 0.65064 0.65355 0.67659 0.75496 0.90192 0.92743 0.93128 0.95254 0.95893 0.96648 0.97187 0.98265 0.99095 1.00802 1.01489 1.01797 1.03029 1.03391 1.04596 1.05716 1.09558 1.10559 1.12820 1.16269 1.21558 1.22920 1.25277 1.25660 1.26866 1.27233 1.29525 1.30755 1.31182 1.33340 1.34486 1.35574 1.36418 1.37002 1.37870 1.38775 1.39547 1.40496 1.41003 1.44563 1.45876 1.46807 1.47006 1.49064 1.50139 1.52549 1.54225 1.55581 1.58467 1.58657 1.60078 1.63131 1.64456 1.67876 1.68924 1.71049 1.72499 1.76711 1.78760 1.81943 1.91338 1.95254 1.96429 1.98144 1.99949 2.02302 2.03946 2.07435 2.09181 2.11053 2.17950 2.21123 2.21196 2.25506 2.25974 2.31157 2.32738 2.35043 2.40489 2.42842 2.47228 2.47814 2.48946 2.60184 2.60450 2.64003 2.66797 2.73506 2.74623 2.75452 2.77400 2.87606 3.04938 3.06933 3.08651 3.09558 3.11459 3.12855 3.13864 3.15793 3.16572 3.20432 3.23516 3.26567 3.28650 3.29569 3.30440 3.33256 3.33969 3.44588 3.61695 3.66181 3.67901 3.68724 3.71739 3.77558 3.77880 3.79867 3.80468 3.81451 3.82719 3.83805 3.85449 3.86674 3.87799 3.89603 3.91192 3.91311 3.92540 3.95311 3.98062 4.07658 4.24219 4.25589 4.37192 4.63855 4.66190 4.95756 4.96769 4.98043 4.98496 5.02727 5.06955 5.32051 5.34488 5.35892 5.39696 5.43677 5.47856 5.59526 5.61317 5.63561 5.64578 5.66462 5.81765 6.29599 6.31666 6.36979 6.37706 6.43066 6.44268 6.48563 6.61458 6.66572 14.53351 49.83989 49.84933 49.88542 49.89907 49.91904 49.95233 66.82628 66.83330 66.84359 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 0.891652 -0.360846 -0.380821 -0.368866 -0.898698 0.485802 0.615836 0.283657 0.352318 0.312331 -0.722030 0.399846 -0.561107 0.278526 0.355980 0.287439 -0.641448 0.282413 -0.577762 0.322648 -0.652356 0.295484 -0.00000 2.0324 2.5579 3.9466 5.1234 -49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619 7.3622 -3.0226 -4.3397 -4.0214 4.8327 0.1619 25.8241 11.9311 27.9715 4.1072 38.7121 49.6139 2.7905 -10.1968 15.0842 -22.1822 -1316.4682 -617.7782 -409.4968 79.3045 14.7018 -9.1156 9.1060 52.9626 -10.5648 -287.5208 -295.8100 -179.6175 22.0130 -5.9371 -24.7301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5480924 RMSD=3.062e-09 PG=C01 [X(B1F3H12O6)] 0 1.3094040945 0.044985472 0.2253893234 0 2.5374826468 -0.5262435783 0.5323529875 0 0.3804887023 -0.2088071958 1.2753760765 0 1.3745287262 1.4106382246 -0.0174623321 0 0.803605729 -0.6294238422 -1.031741683 0 1.0333144505 -1.590546601 -1.0541158507 0 -0.1917443653 -0.3994532272 -1.3483995845 0 -0.2110729272 2.5566713586 -0.6120620174 0 -3.0011215531 0.0528039261 0.8684577573 0 -1.9520078759 1.5517843419 2.6491111637 0 -1.4572271527 0.0408234528 -1.744834382 0 -2.1781322349 -0.3018882041 -1.1724379599 0 1.9408637335 -2.9994561728 -0.6641420609 0 1.5818335177 -3.7444803953 -0.171982067 0 -1.4475172942 1.0125794702 -1.5697836898 0 2.5545171587 -2.546128917 -0.0671572717 0 -3.3079585412 -0.5683593602 0.1808876154 0 -4.2588820921 -0.4514231802 0.1012958474 0 -1.1716301262 2.5551449701 -0.7318404279 0 -1.5173856642 2.3780129881 0.1582800879 0 -1.8526547785 1.2231786391 1.7502150607 0 -1.0056570619 0.7340825764 1.7237887618 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:1.3094,.045,.2254;2.5375,-.5262,.5324;.3805,-.2088,1.2754;1.3745,1.4106,-.0175;.8036,-.6294,-1.0317;1.0333,-1.5905,-1.0541;-.1917,-.3995,-1.3484;-.2111,2.5567,-.6121;-3.0011,.0528,.8685;-1.952,1.5518,2.6491;-1.4572,.0408,-1.7448;-2.1781,-.3019,-1.1724;1.9409,-2.9995,-.6641;1.5818,-3.7445,-.172;-1.4475,1.0126,-1.5698;2.5545,-2.5461,-.0672;-3.308,-.5684,.1809;-4.2589,-.4514,.1013;-1.1716,2.5551,-.7318;-1.5174,2.378,.1583;-1.8527,1.2232,1.7502;-1.0057,.7341,1.7238; 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 CONF78 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 46 681.8662085875 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) -0.0221195834 0.000000 1.388779 0.000000 1.424699 2.303361 0.000000 1.388606 2.325139 2.298293 0.000000 1.513618 2.337385 2.383010 2.348738 0.000000 2.094833 2.431491 2.786022 3.193460 0.988445 0.000000 2.219861 3.316924 2.692210 2.738802 1.069524 1.733804 0.000000 3.053153 4.285861 3.400035 2.044767 3.370001 4.352393 3.046513 0.000000 4.358237 5.578925 3.416037 4.666357 4.307220 4.761677 3.607159 4.030591 0.000000 4.333783 5.380928 3.229144 4.265722 5.089180 5.700902 4.783926 3.830914 2.553098 0.000000 3.396476 4.633018 3.544176 3.588739 2.463554 3.056347 1.397301 3.027468 3.035301 4.672747 0.000000 3.773215 5.019330 3.542174 4.109515 3.002971 3.462374 1.996552 3.514926 2.228985 4.253407 0.982239 0.000000 3.233981 2.811465 3.739548 4.493091 2.654343 1.720683 3.431653 5.958531 6.007360 6.844405 4.685960 4.949885 0.000000 3.819970 3.430219 4.004880 5.161599 3.323914 2.391331 3.964687 6.566026 6.041967 6.963980 5.102772 5.195161 0.962385 0.000000 3.429213 4.761006 3.595598 3.245319 2.837819 3.632727 1.902581 2.197782 3.046289 4.283028 0.987445 1.555476 5.328953 5.810373 0.000000 2.889596 2.107045 3.462928 4.129267 2.769453 2.049703 3.713725 5.829578 6.204430 6.669316 5.059745 5.353152 0.968745 1.546980 5.562245 0.000000 4.658134 5.856149 3.864172 5.087383 4.287092 4.627824 3.475347 4.470491 0.976087 3.525016 2.739474 1.782976 5.845891 5.841432 3.004240 6.192069 0.000000 5.591747 6.810432 4.791773 5.934365 5.190784 5.535334 4.318093 5.093356 1.557159 3.978174 3.391132 2.444234 6.746497 6.710653 3.583236 7.130118 0.961387 0.000000 3.656873 4.985043 3.751989 2.881520 3.759385 4.706634 3.173322 0.967998 3.488510 3.612002 2.725717 3.061015 6.367558 6.897846 1.777012 6.352084 3.892718 4.389156 0.000000 3.665823 5.001659 3.397274 3.054483 3.980933 4.870877 3.426620 1.527023 2.848231 2.660036 3.014617 3.064191 6.446165 6.870164 2.203519 6.393621 3.447865 3.940147 0.971204 0.000000 3.702951 4.880264 2.694993 3.684364 4.269325 4.910208 3.872076 3.170701 1.861786 0.962220 3.710754 3.312652 6.168513 6.337838 3.351251 6.077309 2.791112 3.363503 2.898021 1.995070 0.000000 2.842457 3.944842 1.735372 3.025718 3.567286 4.156689 3.374270 3.067473 2.275436 1.555776 3.565932 3.291818 5.321984 5.508773 3.334729 5.161600 3.062269 3.823791 3.061687 2.327056 0.978427 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:-1.1603,-.761,.1204;-2.4839,-.9839,.4769;-.4077,-.3751,1.2669;-.5548,-1.8531,-.487;-1.1494,.3874,-.8655;-1.8277,1.0715,-.6443;-.1974,.7785,-1.1565;1.3431,-1.8482,-1.2481;2.6164,1.2003,1.0608;2.5838,-1.0398,2.2851;1.0869,1.1521,-1.5606;1.581,1.6375,-.8641;-3.285,1.6758,.0427;-3.3097,2.3348,.7437;1.5746,.2989,-1.6562;-3.5468,.8352,.4467;2.5229,2.0514,.5921;3.3974,2.4492,.5558;2.164,-1.3371,-1.2901;2.4391,-1.2608,-.3618;2.2695,-.5744,1.5038;1.2921,-.5851,1.5468; 1.0940188 0.5912322 0.5234737 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= 5.02D-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 -783.552832598083 -783.590355491254 -0.037522893170 -783.590557103069 -0.000201611815 -783.590842814600 -0.000285711531 -783.590861220894 -0.000018406295 -783.590862401556 -0.000001180662 -783.590862484492 -0.000000082935 -783.590862496691 -0.000000012200 -783.590862496701 -0.000000000010 -783.590862496753 -0.000000000052 -783.590862497 10 7.810506815568e+02 -3.223258121814e+03 9.767724887567e+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. PT2488.700S Fri Sep 30 03:08:20 2022 -24.65450 -24.64855 -24.64831 -19.17123 -19.16488 -19.16265 -19.14681 -19.13892 -19.13017 -6.86390 -1.20705 -1.16462 -1.16352 -1.07218 -1.05225 -1.05069 -1.03610 -1.02694 -1.01348 -0.60417 -0.59609 -0.57842 -0.57112 -0.55949 -0.54557 -0.54108 -0.52856 -0.51229 -0.50117 -0.45083 -0.44283 -0.43525 -0.42922 -0.42250 -0.41717 -0.40811 -0.40338 -0.39625 -0.38577 -0.37773 -0.37325 -0.35736 -0.35559 -0.34322 -0.34106 -0.32269 -0.01979 -0.00612 0.02384 0.03118 0.04789 0.06319 0.06883 0.08659 0.09951 0.10904 0.11643 0.12749 0.13059 0.13418 0.13968 0.14618 0.15194 0.16256 0.16604 0.17222 0.17713 0.18652 0.19121 0.19907 0.21065 0.21181 0.21516 0.21941 0.22823 0.23483 0.24044 0.24393 0.25250 0.25763 0.27162 0.27450 0.28066 0.29254 0.29659 0.30453 0.31180 0.31728 0.32514 0.33616 0.33787 0.35000 0.36803 0.38517 0.38588 0.38865 0.40172 0.41755 0.42626 0.44467 0.45027 0.45958 0.46945 0.47514 0.48024 0.48863 0.49505 0.50139 0.50661 0.52410 0.52859 0.54037 0.55148 0.56187 0.57732 0.58438 0.59468 0.60534 0.61216 0.63189 0.63939 0.65103 0.65449 0.67632 0.68539 0.70394 0.71122 0.72758 0.73783 0.74164 0.76228 0.78035 0.78796 0.79412 0.80798 0.82239 0.83866 0.84164 0.84927 0.86440 0.87855 0.88658 0.89662 0.90444 0.91062 0.92007 0.94293 0.95433 0.96239 0.97618 0.98725 0.99588 0.99892 1.00682 1.01501 1.01830 1.02868 1.04225 1.04787 1.06157 1.07779 1.08830 1.09236 1.10585 1.11380 1.12505 1.12556 1.13520 1.15193 1.15457 1.16826 1.18492 1.20679 1.21442 1.22269 1.22415 1.24244 1.25069 1.26365 1.27204 1.27498 1.28927 1.29346 1.30043 1.30679 1.30772 1.31938 1.34599 1.35625 1.36351 1.36476 1.37595 1.39106 1.40350 1.42498 1.42941 1.44138 1.44795 1.45927 1.46642 1.48578 1.49758 1.51161 1.51365 1.52252 1.53169 1.54031 1.56449 1.58699 1.59993 1.60669 1.61525 1.62617 1.63991 1.65457 1.68306 1.69283 1.72379 1.72671 1.74558 1.75078 1.76761 1.79539 1.84639 1.85262 1.86246 1.89428 1.92482 1.94142 1.96178 1.96617 2.00731 2.03232 2.06877 2.08269 2.10471 2.12999 2.17524 2.19601 2.21655 2.25581 2.30674 2.33384 2.35483 2.42795 2.51393 2.58473 2.59312 2.61262 2.68438 2.69007 2.69889 2.72286 2.72959 2.74720 2.77594 2.78492 2.81014 2.83352 2.89145 2.89571 2.95593 2.98412 3.00460 3.09068 3.11206 3.12648 3.14774 3.19442 3.21692 3.22273 3.24021 3.28117 3.29957 3.31019 3.32231 3.33483 3.35368 3.35767 3.36924 3.39791 3.40609 3.41091 3.42793 3.44384 3.44617 3.45659 3.47155 3.49782 3.51385 3.52934 3.53761 3.55805 3.57249 3.62337 3.66702 3.67696 3.75580 3.79183 3.81584 3.83514 3.93925 3.97903 3.98200 4.00847 4.04920 4.08426 4.08846 4.11487 4.13395 4.14144 4.18154 4.21228 4.24332 4.25472 4.26538 4.26807 4.33785 4.34772 4.37943 4.46162 4.55766 4.60567 4.61720 4.62545 4.64109 4.65738 4.68042 4.68961 4.69420 4.70503 4.71195 4.72732 4.74989 4.75570 4.77419 4.79144 4.79820 4.82379 4.83321 4.85740 4.86162 4.92572 4.93792 4.95835 4.97433 4.99403 5.02080 5.02290 5.02724 5.05234 5.07074 5.08429 5.10465 5.11244 5.13136 5.13713 5.16765 5.17416 5.20037 5.21060 5.22875 5.24180 5.27093 5.27702 5.28384 5.28579 5.31009 5.31949 5.32155 5.33879 5.35901 5.36529 5.37406 5.41083 5.42705 5.43450 5.46218 5.47162 5.50125 5.51636 5.54106 5.55268 5.58175 5.58991 5.60294 5.61841 5.63019 5.65577 5.67358 5.69099 5.71318 5.74075 5.74536 5.76018 5.76590 5.77817 5.82266 5.82895 5.91542 6.08364 6.41720 6.43997 6.49768 6.53155 6.54241 6.56797 6.64199 6.64730 6.64883 6.66165 6.67886 6.69915 6.71708 6.74277 6.75747 6.82282 6.86949 6.89102 6.91857 6.94165 6.95479 6.96901 6.98429 6.99699 7.00441 7.00671 7.02328 7.05300 7.06311 7.07349 7.12034 7.13845 7.18477 7.24219 7.33161 7.36253 7.43143 7.45282 7.47781 7.65450 8.02063 8.04282 14.32866 14.33026 14.34355 14.36407 14.37104 14.38141 14.39605 14.40606 14.42013 14.42697 14.43244 14.43792 14.45249 14.46162 14.46735 14.46880 14.47113 14.59532 14.64329 14.65079 14.65349 14.67310 14.68271 14.78866 14.92615 15.03862 15.04299 15.04453 15.05290 15.09403 16.00366 19.34308 19.34632 19.36123 19.36256 19.39208 19.39481 19.39855 19.43125 19.45549 19.46208 19.50967 19.57557 19.59152 19.61273 19.64329 49.96913 49.97174 50.01017 50.03463 50.04800 50.11253 66.98578 67.06606 67.08220 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 1.179644 -0.468836 -0.428988 -0.376366 -1.053995 0.456456 0.722945 0.287515 0.373429 0.269591 -0.762249 0.400691 -0.543645 0.230027 0.353333 0.308775 -0.630030 0.237964 -0.569348 0.297285 -0.618139 0.333941 -0.00000 1.9576 2.6171 3.6224 4.8789 -49.3798 -59.2989 -60.7008 -4.0188 4.6907 0.0634 7.0800 -2.8391 -4.2410 -4.0188 4.6907 0.0634 25.1671 13.0320 26.0874 3.5764 37.4494 46.5233 3.0268 -10.0096 14.2798 -20.9694 -1315.5098 -612.7428 -406.8729 73.8383 16.0368 -7.5343 8.9695 49.7151 -10.8746 -285.5551 -294.0138 -178.0597 19.6584 -5.5260 -25.2527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5908625 RMSD=2.634e-09 Dipole=-1.285061,-0.8510498,1.1440167 Quadrupole=1.2853977,1.1705767,-2.4559744,-3.888919,-3.9128134,2.680154 PG=C01 [X(B1F3H12O6)] 0 1.3094040945 0.044985472 0.2253893234 0 2.5374826468 -0.5262435783 0.5323529875 0 0.3804887023 -0.2088071958 1.2753760765 0 1.3745287262 1.4106382246 -0.0174623321 0 0.803605729 -0.6294238422 -1.031741683 0 1.0333144505 -1.590546601 -1.0541158507 0 -0.1917443653 -0.3994532272 -1.3483995845 0 -0.2110729272 2.5566713586 -0.6120620174 0 -3.0011215531 0.0528039261 0.8684577573 0 -1.9520078759 1.5517843419 2.6491111637 0 -1.4572271527 0.0408234528 -1.744834382 0 -2.1781322349 -0.3018882041 -1.1724379599 0 1.9408637335 -2.9994561728 -0.6641420609 0 1.5818335177 -3.7444803953 -0.171982067 0 -1.4475172942 1.0125794702 -1.5697836898 0 2.5545171587 -2.546128917 -0.0671572717 0 -3.3079585412 -0.5683593602 0.1808876154 0 -4.2588820921 -0.4514231802 0.1012958474 0 -1.1716301262 2.5551449701 -0.7318404279 0 -1.5173856642 2.3780129881 0.1582800879 0 -1.8526547785 1.2231786391 1.7502150607 0 -1.0056570619 0.7340825764 1.7237887618