Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 6Agua-BF3 CONF104 water 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 scrf=(smd,Solvent=Water) 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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2225,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.519,-1.5334;.3296,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212327/Gau-26388.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212327/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF104 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3849 1.3945 1.3975 1.4985 1.0475 1.0336 1.4395 1.49 0.9639 0.9626 0.9643 0.9885 0.9641 1.7141 0.9965 0.9639 1.646 0.9821 1.7615 0.9631 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 110.6749 110.3017 108.3459 109.5907 107.7294 110.1536 116.6381 114.4056 109.1675 103.5613 106.7332 104.9983 110.2328 107.621 105.2956 105.3052 104.6375 109.1857 99.4191 104.1219 105.9382 102.7143 103.5477 101.258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3389 172.2301 181.0238 179.4806 180.333 179.4079 181.8554 179.7091 179.4889 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -43.1427 -172.2633 -162.9138 67.9656 77.5936 -51.5271 -38.8336 71.2854 -171.6637 -61.5448 -6.5755 107.9643 125.6291 -119.8311 7.0215 -99.8409 -103.3859 149.7517 96.1397 -15.8492 -19.7487 -131.7376 -130.4473 -23.6834 -18.3596 88.4044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 659.8275932812 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= 2.50D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 57 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00175 0.00225 0.00541 0.00555 0.00795 0.01044 0.01263 0.01817 0.02010 0.02232 0.02415 0.02820 0.02991 0.03373 0.03483 0.03849 0.04899 0.05581 0.05783 0.06283 0.06484 0.07025 0.07354 0.07937 0.08563 0.09470 0.09825 0.10375 0.10757 0.11409 0.12113 0.12598 0.12990 0.13080 0.13360 0.15323 0.16358 0.18415 0.24874 0.25314 0.26518 0.33679 0.39209 0.41157 0.41490 0.45256 0.48086 0.49471 0.49871 0.51489 0.54443 0.54652 0.54786 0.54995 0.55110 0.55604 0.60165 1.14292 2.12735 -3.68568742e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.62993 2.66169 2.67669 2.82316 1.95359 1.93478 2.83582 2.91727 1.83492 1.82480 1.83664 1.86412 1.82569 3.34367 1.87479 1.82534 3.24239 1.86059 3.35674 1.82493 1.82475 1.94135 1.92598 1.89154 1.89891 1.88373 1.92195 2.01371 2.00197 1.91807 1.78718 1.92478 1.84497 1.88666 1.92974 1.84871 1.86473 1.82905 1.79801 1.68506 1.83392 1.96352 1.76093 1.82977 1.93597 3.14507 3.08080 2.91268 3.08513 3.07086 3.14594 3.18115 3.20277 3.19891 3.22762 -0.85034 -3.10637 -2.95464 1.07251 1.25794 -0.99809 -0.36561 1.58943 -2.68775 -0.73272 0.14911 2.16643 2.44543 -1.82044 -0.16952 -2.04359 -2.14610 2.26302 1.02738 -0.88554 -1.04939 -2.96232 -1.25132 0.67838 0.68072 2.61042 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00000 0.00022 0.00012 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00028 0.00001 0.00016 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00004 0.00000 -0.00000 -0.00009 -0.00012 0.00000 -0.00003 -0.00003 -0.00000 -0.00014 -0.00004 -0.00018 0.00016 0.00004 -0.00000 0.00014 0.00004 -0.00011 0.00005 0.00017 0.00004 -0.00015 0.00012 0.00003 0.00003 -0.00007 -0.00018 -0.00002 -0.00047 -0.00043 -0.00044 -0.00041 -0.00048 -0.00044 0.00027 0.00021 0.00032 0.00025 0.00048 0.00045 0.00046 0.00043 -0.00027 -0.00040 -0.00009 -0.00023 -0.00052 -0.00033 -0.00039 -0.00020 0.00054 0.00065 0.00033 0.00043 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00026 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00003 0.00000 -0.00026 -0.00000 -0.00016 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00007 0.00004 -0.00009 0.00002 -0.00001 0.00000 -0.00001 -0.00036 -0.00003 -0.00010 0.00002 -0.00019 -0.00004 -0.00000 0.00014 0.00011 0.00001 0.00017 0.00006 0.00007 -0.00003 0.00034 0.00005 -0.00018 -0.00012 0.00019 0.00021 0.00026 -0.00010 -0.00007 -0.00009 -0.00006 -0.00013 -0.00009 0.00010 0.00011 0.00012 0.00012 0.00012 -0.00016 0.00022 -0.00006 0.00013 0.00015 0.00011 0.00013 0.00006 0.00010 0.00038 0.00042 0.00020 0.00036 0.00003 0.00019 0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00005 0.00023 -0.00013 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00017 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00004 -0.00010 -0.00007 -0.00013 0.00000 -0.00004 -0.00039 -0.00003 -0.00024 -0.00002 -0.00037 0.00012 0.00004 0.00014 0.00026 0.00005 0.00006 0.00011 0.00023 0.00001 0.00019 0.00016 -0.00015 -0.00009 0.00012 0.00003 0.00024 -0.00057 -0.00050 -0.00054 -0.00047 -0.00061 -0.00053 0.00038 0.00032 0.00043 0.00037 0.00061 0.00029 0.00068 0.00037 -0.00014 -0.00025 0.00002 -0.00009 -0.00046 -0.00024 -0.00001 0.00022 0.00074 0.00100 0.00036 0.00063 2.62996 2.66163 2.67668 2.82316 1.95355 1.93484 2.83605 2.91713 1.83492 1.82482 1.83663 1.86413 1.82569 3.34351 1.87481 1.82534 3.24241 1.86060 3.35674 1.82493 1.82475 1.94131 1.92594 1.89153 1.89895 1.88375 1.92198 2.01374 2.00201 1.91797 1.78711 1.92464 1.84498 1.88661 1.92936 1.84868 1.86449 1.82903 1.79764 1.68518 1.83396 1.96366 1.76119 1.82982 1.93603 3.14517 3.08104 2.91269 3.08531 3.07102 3.14580 3.18107 3.20289 3.19893 3.22786 -0.85091 -3.10686 -2.95518 1.07205 1.25733 -0.99863 -0.36523 1.58975 -2.68732 -0.73234 0.14972 2.16672 2.44611 -1.82007 -0.16965 -2.04384 -2.14608 2.26292 1.02692 -0.88578 -1.04940 -2.96211 -1.25058 0.67938 0.68108 2.61104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.001405 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.803681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3917 1.4085 1.4164 1.494 1.0338 1.0238 1.5007 1.5438 0.971 0.9656 0.9719 0.9865 0.9661 1.7694 0.9921 0.9659 1.7158 0.9846 1.7763 0.9657 0.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.231 110.3505 108.3772 108.7997 107.9296 110.1199 115.3772 114.7044 109.8974 102.3977 110.2815 105.7091 108.0974 110.5662 105.9235 106.8412 104.7969 103.0183 96.547 105.0758 112.5013 100.894 104.8379 110.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 8 1 1 1 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5169 166.8841 176.7649 175.9471 180.2494 182.2666 183.5051 183.2839 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -48.7208 -177.9817 -169.2886 61.4504 72.0744 -57.1866 -20.9476 91.0676 -153.997 -41.9817 8.5435 124.1271 140.1127 -104.3037 -9.7127 -117.0889 -122.9625 129.6613 58.8648 -50.7379 -60.1258 -169.7285 -71.6955 38.8681 39.0022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201415472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.1423,.704,.5561;-.5863,.0539,1.6955;-.3741,2.0759,.6502;1.2224,.4713,.3657;-.9222,.1888,-.6151;-1.077,-.8464,-.6575;-.5818,.5189,-1.5334;.3295,3.4193,-1.0848;-.681,-3.7062,1.8355;1.987,-1.2781,1.5533;-.0632,1.0513,-2.8248;.1692,1.9884,-2.6126;-1.3327,-2.2595,-.7574;-.8391,-2.7503,-.0443;.7813,.615,-2.9858;-2.2663,-2.4014,-.5642;-.0402,-3.586,1.1273;.655,-3.0116,1.5164;.5031,3.5624,-2.022;-.229,4.1156,-2.3148;1.8864,-1.9671,2.2204;1.387,-1.5327,2.92; 0.000000 1.384946 0.000000 1.394450 2.286105 0.000000 1.397517 2.283465 2.281312 0.000000 1.498460 2.338774 2.337197 2.375173 0.000000 2.179518 2.566712 3.277785 2.840915 1.047545 0.000000 2.143266 3.262281 2.689864 2.620003 1.033589 1.696067 0.000000 3.207503 4.460409 2.304361 3.404709 3.496302 4.511926 3.073128 0.000000 4.623506 3.763819 5.910253 4.820226 4.608055 3.814485 5.404751 7.766725 0.000000 3.075244 2.901045 4.199899 2.248383 3.913683 3.802865 4.399525 5.636688 3.618420 0.000000 3.399667 4.658560 3.636245 3.488428 2.522880 3.053892 1.489979 2.964765 6.688348 5.366326 0.000000 3.433326 4.782634 3.308929 3.504496 2.901766 3.662194 1.971802 2.099474 7.275779 5.597238 0.988541 0.000000 3.453236 3.453351 4.657868 3.904830 2.486519 1.439512 2.980913 5.926167 3.039904 4.162075 4.104527 4.872601 0.000000 3.574716 3.309750 4.898040 3.846701 2.995161 2.014326 3.601645 6.364988 2.114823 3.564614 4.773421 5.483467 0.996540 0.000000 3.661461 4.909192 4.085280 3.383507 2.950280 3.318128 1.994164 3.417933 6.637482 5.063696 0.964097 1.549185 4.206865 4.754327 0.000000 3.925603 3.735939 5.010154 4.614012 2.918632 1.959951 3.507961 6.394615 3.158224 4.882235 4.678203 5.422066 0.963912 1.558530 4.924577 0.000000 4.329101 3.724209 5.691744 4.316951 4.250050 3.430164 4.921754 7.355601 0.962601 3.101154 6.093001 6.716028 2.642459 1.646026 5.936441 3.036488 0.000000 3.919679 3.312096 5.262292 3.711714 4.156124 3.523333 4.826611 6.944721 1.539163 2.186441 5.989126 6.502700 3.112415 2.176364 5.782609 3.638066 0.982143 0.000000 3.903058 5.226570 3.181198 3.971630 3.923357 4.878166 3.267810 0.963861 8.313559 6.198021 2.696516 1.714061 6.234135 6.750101 3.113458 6.735205 7.830312 7.467378 0.000000 4.459600 5.719052 3.601724 4.751021 4.334659 5.299695 3.697375 1.519729 8.866152 6.997412 3.110854 2.184537 6.654695 7.257248 3.704687 7.048882 8.437877 8.139776 0.963102 0.000000 3.744458 3.236416 4.890953 3.134776 4.536131 4.280218 5.134606 6.508633 3.124693 0.964341 6.194090 6.477147 4.394977 3.629165 5.915547 5.018765 2.743585 1.761490 7.105501 7.876681 0.000000 3.595798 2.812544 4.612501 3.250764 4.559891 4.397798 5.283788 6.455934 3.190023 1.514160 6.464004 6.670168 4.631230 3.901940 6.313332 5.122582 3.076746 2.166299 7.152992 7.868738 0.963114 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:.3475,-.6765,.5295;-.7801,-1.0287,1.2523;1.4863,-1.2692,1.0739;.209,-1.0662,-.8054;.5195,.8094,.6184;-.3459,1.3897,.5104;1.262,1.1906,.0086;3.5068,-.9082,.0263;-4.0851,.638,.5699;-1.9202,-1.5165,-1.3703;2.3635,1.6766,-.8691;3.0562,.9769,-.7807;-1.5047,2.2344,.3849;-2.3024,1.6906,.1379;2.0483,1.6023,-1.7771;-1.7012,2.5919,1.2583;-3.638,.8163,-.2638;-3.3593,-.0673,-.5898;4.1021,-.3485,-.485;4.7458,-.0385,.1609;-2.8499,-1.6558,-1.1554;-2.8189,-2.1488,-.3286; 1.2162596 0.4969690 0.4252247 -24.64537 -24.64525 -24.64515 -19.15134 -19.14067 -19.13749 -19.13690 -19.13577 -19.12800 -6.86028 -1.20699 -1.16142 -1.15972 -1.05644 -1.03630 -1.03218 -1.02515 -1.01667 -1.00833 -0.58763 -0.57589 -0.54528 -0.54443 -0.54156 -0.53962 -0.53582 -0.53173 -0.50871 -0.49913 -0.44489 -0.43050 -0.42749 -0.42133 -0.41527 -0.40612 -0.40162 -0.39927 -0.39052 -0.38489 -0.37252 -0.36063 -0.33993 -0.33645 -0.33315 -0.33186 -0.32582 -0.00595 0.01155 0.02712 0.03165 0.06425 0.07401 0.08778 0.09536 0.11158 0.12387 0.12716 0.13282 0.13835 0.14595 0.15194 0.15446 0.16061 0.16747 0.17296 0.18203 0.18494 0.18739 0.19263 0.20106 0.21098 0.22183 0.22343 0.23956 0.24788 0.25564 0.25814 0.26180 0.26669 0.27085 0.27300 0.28484 0.29511 0.30235 0.30519 0.31165 0.32230 0.32763 0.33736 0.33850 0.35540 0.35785 0.36947 0.38388 0.40152 0.40640 0.44056 0.44870 0.47567 0.47974 0.49278 0.50192 0.50656 0.51585 0.51795 0.54110 0.54416 0.55716 0.56005 0.56939 0.58968 0.60707 0.62451 0.63542 0.65761 0.67800 0.69627 0.75524 0.91907 0.92978 0.94106 0.95307 0.96070 0.96795 0.97753 0.98167 0.99582 0.99999 1.01593 1.01974 1.04446 1.05348 1.05768 1.08891 1.09369 1.10589 1.12156 1.16401 1.21002 1.23164 1.23470 1.25651 1.27358 1.29218 1.29672 1.31860 1.32996 1.34899 1.35651 1.36342 1.36996 1.37898 1.38152 1.39326 1.41080 1.41721 1.42953 1.45375 1.45649 1.46366 1.47006 1.48958 1.50823 1.54146 1.54327 1.57521 1.59379 1.61803 1.62714 1.64247 1.65526 1.67446 1.68127 1.71317 1.73257 1.76334 1.81102 1.81939 1.89022 1.97136 1.98369 1.99493 2.00813 2.01320 2.02164 2.02791 2.05748 2.08103 2.12307 2.15024 2.27039 2.29402 2.30927 2.34131 2.35527 2.36738 2.39833 2.43256 2.59211 2.61242 2.62061 2.64265 2.65632 2.68549 2.70859 2.74170 2.76767 2.80762 2.84701 2.89137 3.07840 3.08628 3.09348 3.11443 3.12964 3.13230 3.14195 3.15197 3.17069 3.22769 3.23535 3.26847 3.29802 3.30870 3.31838 3.32857 3.33175 3.46998 3.57639 3.65033 3.68869 3.69798 3.70547 3.77577 3.80042 3.80274 3.80894 3.82303 3.83146 3.83909 3.87844 3.88353 3.89460 3.89843 3.91541 3.92728 3.93052 3.96510 3.98225 4.10216 4.26199 4.27717 4.39590 4.64833 4.66090 4.97924 4.98199 4.99867 5.01324 5.02075 5.08248 5.34417 5.37650 5.38732 5.39082 5.41990 5.59152 5.60156 5.60739 5.65348 5.66991 5.68895 5.84407 6.29530 6.32809 6.35448 6.37591 6.41701 6.44942 6.46840 6.58119 6.61862 14.56480 49.86327 49.87880 49.89771 49.91227 49.93422 49.96096 66.82927 66.84351 66.84782 1-A. 0.5405 2.5210 2.1666 3.3677 -47.8593 -65.3948 -62.1974 2.0749 -10.5016 3.4094 10.6245 -6.9109 -3.7136 2.0749 -10.5016 3.4094 59.8339 -14.9848 -5.0352 -14.1182 0.6105 81.8525 3.8059 23.3021 17.8578 -11.8666 -1710.6345 -695.2429 -279.6003 45.6263 -54.1436 -19.4406 30.9552 -41.8096 -7.8495 -490.9362 -415.4819 -150.9712 -9.8229 -53.5723 -14.9528 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; 0.000000 1.391700 0.000000 1.408504 2.310933 0.000000 1.416443 2.305255 2.296968 0.000000 1.493950 2.340876 2.347625 2.386213 0.000000 2.150451 2.575530 3.278402 2.784532 1.033796 0.000000 2.135105 3.261498 2.649108 2.664021 1.023844 1.684472 0.000000 2.856286 4.097799 1.926590 3.037319 3.295853 4.274026 2.931256 0.000000 4.042636 3.070295 5.303160 4.254621 4.263314 3.632004 5.153483 6.882412 0.000000 2.861084 2.958219 3.993526 1.853178 3.617871 3.492450 4.051740 4.868804 3.376108 0.000000 3.444031 4.714218 3.575925 3.624481 2.566002 3.109506 1.543751 2.932197 6.601487 5.064793 0.000000 3.399079 4.760023 3.208777 3.488189 2.920747 3.664479 2.002534 2.113146 6.972057 5.110905 0.986450 0.000000 3.452730 3.485736 4.708733 3.816820 2.534438 1.500652 3.036983 5.728607 3.132295 3.839584 4.232465 4.930526 0.000000 3.516518 3.241930 4.871400 3.757281 2.996701 2.039889 3.658996 6.075873 2.199198 3.375876 4.953055 5.544839 0.992097 0.000000 3.885466 5.143670 4.216958 3.746328 3.057818 3.382187 2.085787 3.513621 6.712819 4.945691 0.966114 1.556447 4.270100 4.968090 0.000000 4.046876 3.936597 5.197189 4.629811 3.012390 2.050212 3.541099 6.296883 3.429733 4.724358 4.716644 5.469517 0.965926 1.563039 4.852571 0.000000 4.136476 3.448124 5.497483 4.128692 4.194453 3.440271 4.962808 6.885146 0.965645 3.068094 6.306906 6.741860 2.705892 1.715796 6.288663 3.151975 0.000000 3.816299 3.271364 5.168500 3.514611 4.112363 3.500555 4.808745 6.442884 1.545155 2.180010 6.080637 6.411813 3.056051 2.162047 6.002845 3.716243 0.984582 0.000000 3.623663 4.941511 2.862354 3.608604 3.830725 4.753080 3.230048 0.970999 7.582258 5.376222 2.738098 1.769396 6.154029 6.584704 3.204496 6.742334 7.489667 7.024562 0.000000 4.316491 5.571565 3.351774 4.483793 4.455321 5.420451 3.853569 1.537279 8.333324 6.286895 3.255503 2.317593 6.855580 7.335452 3.828096 7.361147 8.294077 7.876758 0.965712 0.000000 3.734264 3.602908 4.916039 2.821554 4.387193 4.085517 4.861136 5.840153 3.171299 0.971909 5.883824 6.001113 4.102214 3.467952 5.690562 4.958667 2.757105 1.776309 6.331841 7.250036 0.000000 4.136728 3.839214 5.177965 3.244157 5.022315 4.820183 5.551829 6.173510 3.463089 1.535478 6.599488 6.615216 4.920192 4.223309 6.462500 5.729355 3.257393 2.304939 6.724301 7.619457 0.965617 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:.3523,-.5171,.6898;-.7327,-.8123,1.5099;1.5543,-1.0044,1.239;.1708,-1.0905,-.5926;.4671,.9682,.5771;-.4108,1.4644,.3496;1.2202,1.2939,-.0353;3.1196,-.9334,.1181;-3.655,-.053,.953;-1.5198,-1.4209,-1.2759;2.4269,1.7302,-.8936;3.0013,.9284,-.8744;-1.6808,2.1911,.0163;-2.4291,1.5415,.0635;2.1602,1.8388,-1.8157;-1.8716,2.864,.6825;-3.6477,.3337,.0682;-3.2676,-.3672,-.5094;3.7514,-.6429,-.5596;4.596,-.5635,-.0982;-2.4363,-1.5082,-1.5875;-2.6819,-2.419,-1.3812; 1.1851595 0.5154848 0.4622735 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= 2.32D-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 2.12654250e-01 9.91836556e-01 8.52394529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.004029592 -0.001753487 -0.006344162 -0.004051460 -0.005566591 0.007637243 -0.000516398 0.010106839 -0.000940642 0.009862255 -0.002971006 -0.000982025 -0.000764505 -0.000751601 -0.001606569 0.000970899 0.003961464 0.001121336 -0.000626407 -0.000754553 0.004186110 -0.000345889 -0.001674095 0.005298322 -0.002235622 -0.001172735 0.002365924 -0.000038038 0.003707622 -0.003437288 -0.000698063 0.000358192 -0.002648646 0.000206529 0.000698222 0.000006466 0.000185437 -0.002052626 -0.001483376 0.000330432 -0.000115993 -0.000158649 0.001892637 -0.001584410 -0.001255190 -0.002678432 -0.000642537 -0.000235490 0.000654098 -0.001887985 -0.001613779 0.001972265 0.000982533 0.000790017 0.001684504 -0.000270679 -0.001802554 -0.001938705 0.002700991 -0.001737552 0.001553637 -0.002552857 -0.000426239 -0.001389584 0.001235292 0.003266743 0.010106839 0.002938508 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588658758100 -783.588666937826 -0.000008179727 -783.588666994817 -0.000000056991 -783.588667009790 -0.000000014973 -783.588667012944 -0.000000003154 -783.588667012979 -0.000000000035 -783.588667012985 -0.000000000005 -783.588667013 7 7.810557275728e+02 -3.190010234852e+03 9.600062908936e+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) PT45684.300S Fri Sep 30 03:32:21 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 0.934827 -0.413314 -0.440273 -0.407554 -0.933245 0.602432 0.576830 0.327371 0.312146 0.312593 -0.743964 0.440397 -0.786247 0.485887 0.321858 0.332638 -0.749020 0.436898 -0.631761 0.321345 -0.596545 0.296703 -0.00000 -24.65625 -24.65545 -24.65155 -19.16621 -19.13764 -19.13650 -19.13525 -19.13268 -19.12647 -6.87395 -1.21218 -1.16858 -1.16697 -1.06630 -1.03089 -1.02730 -1.02085 -1.01557 -1.00665 -0.59738 -0.58668 -0.54917 -0.54704 -0.54312 -0.53957 -0.53430 -0.52868 -0.51241 -0.50341 -0.44382 -0.43323 -0.43132 -0.42151 -0.41596 -0.40760 -0.40530 -0.40232 -0.39250 -0.38696 -0.37986 -0.36895 -0.34226 -0.33535 -0.33223 -0.32932 -0.32524 -0.00494 0.01413 0.02763 0.03117 0.06852 0.07273 0.08247 0.10056 0.10721 0.12235 0.12520 0.13692 0.14281 0.14535 0.15456 0.15930 0.16258 0.16597 0.17412 0.17898 0.18639 0.18931 0.19423 0.20141 0.21513 0.22680 0.23026 0.23537 0.24018 0.24691 0.25339 0.25947 0.26434 0.26674 0.27847 0.28244 0.28737 0.29324 0.29563 0.30417 0.31491 0.32719 0.33545 0.34412 0.35279 0.35997 0.36671 0.37256 0.39763 0.41023 0.42166 0.44897 0.47040 0.48183 0.49352 0.50287 0.50793 0.51444 0.52110 0.52669 0.54149 0.55682 0.57242 0.58255 0.59541 0.61380 0.62276 0.62908 0.66234 0.66948 0.68831 0.75993 0.93198 0.93446 0.94969 0.95673 0.96714 0.97028 0.98479 0.99139 0.99910 1.00913 1.01776 1.02721 1.04702 1.07456 1.07997 1.08915 1.10334 1.10829 1.12174 1.15963 1.21541 1.24141 1.24685 1.25462 1.27980 1.29376 1.29897 1.30604 1.31607 1.33008 1.33772 1.34459 1.35743 1.36647 1.38428 1.39040 1.39730 1.41111 1.41557 1.42341 1.44017 1.45730 1.46326 1.47373 1.49111 1.52018 1.54708 1.56122 1.58432 1.60428 1.62073 1.62622 1.64166 1.66096 1.69466 1.73480 1.74017 1.75988 1.78174 1.81957 1.87500 1.95787 1.97224 2.00085 2.01012 2.01929 2.02854 2.03339 2.05231 2.10606 2.19241 2.22292 2.27058 2.28137 2.30743 2.33256 2.36763 2.37327 2.39565 2.44520 2.58780 2.59136 2.59878 2.63229 2.64752 2.68903 2.70585 2.72693 2.74005 2.78809 2.83142 2.86842 3.07892 3.08250 3.09182 3.10016 3.11595 3.13367 3.14301 3.16109 3.16458 3.20933 3.22138 3.24838 3.29205 3.30198 3.30636 3.32415 3.32951 3.45912 3.60079 3.66345 3.68710 3.70130 3.72382 3.77277 3.78542 3.79405 3.80054 3.81660 3.83182 3.83676 3.87545 3.88189 3.89716 3.90217 3.90928 3.91269 3.92026 3.94929 3.96662 4.08148 4.23663 4.25269 4.37895 4.63556 4.65361 4.98157 4.98967 4.99243 4.99728 5.01512 5.06765 5.34871 5.36847 5.37675 5.39679 5.41464 5.53884 5.61757 5.63598 5.64294 5.65502 5.67409 5.78170 6.29265 6.33347 6.35227 6.37595 6.42562 6.44514 6.51118 6.61105 6.66153 14.53414 49.86049 49.87118 49.88441 49.90450 49.92729 49.94858 66.82085 66.83069 66.84863 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 0.892700 -0.383217 -0.412391 -0.393294 -0.872413 0.588036 0.571995 0.333102 0.304803 0.333679 -0.732181 0.425268 -0.782634 0.460109 0.325173 0.338078 -0.710741 0.415788 -0.667838 0.326784 -0.683729 0.322923 -0.00000 5.05385124e-01 7.13912919e-01 2.69339041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2846 1.8146 0.6846 2.3263 -52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396 4.8787 3.3342 -8.2129 5.0568 -8.5556 2.6396 100.8350 -8.4295 -1.2878 -39.0468 -27.6309 43.1168 5.8861 18.3671 3.3030 -23.0107 -1663.2098 -526.9623 -384.1712 48.6029 -27.8263 1.1630 56.7107 -58.6257 -27.7418 -388.4308 -380.2916 -149.6583 -5.5764 -11.5066 14.4696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.588667 2.001E-9 7.51E-6 -2.4211955,-3.0109136,5.4321091,5.5544201,2.2404456,-5.3525651 C01 [X(B1F3H12O6)] -0.5827604 0.1959289 -0.6779612 -0.000005256 0.000011613 0.000001278 0.000005634 0.000007723 0.000000562 0.000005223 -0.000013985 0.000006003 0.000001943 0.000001601 -0.000002030 -0.000003328 -0.000012583 0.000006530 -0.000005257 0.000015352 0.000001101 -0.000002864 0.000008541 -0.000012609 0.000001324 -0.000003009 -0.000004931 0.000002280 0.000003679 -0.000000482 0.000005408 -0.000005588 -0.000004446 -0.000008373 0.000001882 0.000001152 -0.000003536 -0.000002133 0.000007105 0.000010881 -0.000025533 0.000000036 0.000000593 0.000001760 0.000008651 -0.000008940 -0.000001243 0.000001336 -0.000007661 0.000016647 0.000005110 0.000007390 -0.000016028 -0.000000385 0.000000861 0.000008290 0.000001156 -0.000011579 0.000004349 -0.000005139 0.000002491 0.000000185 0.000002253 0.000009748 0.000007754 -0.000003715 0.000003018 -0.000009275 -0.000008539 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 6Agua-BF3 CONF104 water 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; Optimization 6Agua-BF3 CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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/water/CONF104/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3917 1.4085 1.4164 1.494 1.0338 1.0238 1.5007 1.5438 0.971 0.9656 0.9719 0.9865 0.9661 1.7694 0.9921 0.9659 1.7158 0.9846 1.7763 0.9657 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.231 110.3505 108.3772 108.7997 107.9296 110.1199 115.3772 114.7044 109.8974 102.3977 110.2815 105.7091 108.0974 110.5662 105.9235 106.8412 104.7969 103.0183 96.547 105.0758 112.5013 100.894 104.8379 110.9228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5169 166.8841 176.7649 175.9471 180.2494 182.2666 183.5051 183.2839 184.9287 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -48.7208 -177.9817 -169.2886 61.4504 72.0744 -57.1866 -20.9476 91.0676 -153.997 -41.9817 8.5435 124.1271 140.1127 -104.3037 -9.7127 -117.0889 -122.9625 129.6613 58.8648 -50.7379 -60.1258 -169.7285 -71.6955 38.8681 39.0022 149.5658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00103 0.00150 0.00363 0.00428 0.00620 0.00691 0.00754 0.00942 0.00982 0.01074 0.01170 0.01219 0.01319 0.01400 0.01700 0.02099 0.02121 0.02273 0.02305 0.02379 0.02517 0.02819 0.03289 0.03582 0.03787 0.04354 0.04959 0.05471 0.06017 0.06799 0.07368 0.07767 0.08106 0.08189 0.08978 0.09781 0.12643 0.13918 0.14432 0.19027 0.19487 0.27201 0.28843 0.32967 0.34614 0.35171 0.39490 0.43421 0.45305 0.46250 0.49135 0.49680 0.52354 0.52436 0.52508 0.52547 0.52586 0.67787 1.60726 Angle between quadratic step and forces= 74.44 degrees. 1 2 0.00071444 0.00000052 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.62993 2.66169 2.67669 2.82316 1.95359 1.93478 2.83582 2.91727 1.83492 1.82480 1.83664 1.86412 1.82569 3.34367 1.87479 1.82534 3.24239 1.86059 3.35674 1.82493 1.82475 1.94135 1.92598 1.89154 1.89891 1.88373 1.92195 2.01371 2.00197 1.91807 1.78718 1.92478 1.84497 1.88666 1.92974 1.84871 1.86473 1.82905 1.79801 1.68506 1.83392 1.96352 1.76093 1.82977 1.93597 3.14507 3.08080 2.91268 3.08513 3.07086 3.14594 3.18115 3.20277 3.19891 3.22762 -0.85034 -3.10637 -2.95464 1.07251 1.25794 -0.99809 -0.36561 1.58943 -2.68775 -0.73272 0.14911 2.16643 2.44543 -1.82044 -0.16952 -2.04359 -2.14610 2.26302 1.02738 -0.88554 -1.04939 -2.96232 -1.25132 0.67838 0.68072 2.61042 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00003 -0.00020 0.00016 0.00086 -0.00063 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00038 -0.00001 0.00001 0.00023 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00005 0.00012 0.00002 0.00009 -0.00024 0.00001 -0.00007 -0.00118 -0.00006 -0.00057 -0.00001 -0.00054 -0.00015 0.00005 0.00073 0.00014 0.00007 -0.00062 0.00024 0.00013 0.00015 0.00009 0.00040 -0.00023 -0.00012 -0.00004 -0.00000 0.00023 -0.00076 -0.00086 -0.00073 -0.00084 -0.00079 -0.00089 0.00055 0.00052 0.00055 0.00052 0.00079 -0.00002 0.00110 0.00028 -0.00023 -0.00037 -0.00005 -0.00018 -0.00060 -0.00020 0.00085 0.00125 0.00126 0.00129 0.00052 0.00055 0.00000 -0.00007 0.00000 0.00003 -0.00020 0.00016 0.00086 -0.00063 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00038 -0.00001 0.00001 0.00023 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00005 0.00012 0.00002 0.00009 -0.00024 0.00001 -0.00007 -0.00118 -0.00006 -0.00057 -0.00001 -0.00054 -0.00015 0.00005 0.00073 0.00014 0.00007 -0.00062 0.00024 0.00013 0.00015 0.00009 0.00040 -0.00023 -0.00012 -0.00004 -0.00000 0.00023 -0.00076 -0.00086 -0.00073 -0.00084 -0.00079 -0.00089 0.00055 0.00052 0.00055 0.00052 0.00079 -0.00002 0.00110 0.00028 -0.00023 -0.00037 -0.00005 -0.00018 -0.00060 -0.00020 0.00085 0.00125 0.00126 0.00129 0.00052 0.00055 2.62994 2.66162 2.67669 2.82319 1.95339 1.93495 2.83668 2.91664 1.83491 1.82481 1.83663 1.86414 1.82569 3.34330 1.87478 1.82534 3.24262 1.86060 3.35678 1.82492 1.82474 1.94132 1.92595 1.89154 1.89895 1.88373 1.92197 2.01367 2.00209 1.91809 1.78726 1.92454 1.84498 1.88659 1.92857 1.84865 1.86416 1.82904 1.79747 1.68491 1.83397 1.96425 1.76108 1.82984 1.93535 3.14530 3.08093 2.91283 3.08522 3.07126 3.14572 3.18103 3.20273 3.19890 3.22785 -0.85109 -3.10723 -2.95538 1.07167 1.25715 -0.99899 -0.36505 1.58995 -2.68720 -0.73219 0.14991 2.16641 2.44652 -1.82016 -0.16975 -2.04395 -2.14615 2.26284 1.02679 -0.88574 -1.04854 -2.96107 -1.25006 0.67967 0.68124 2.61097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.002100 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.100508e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.3693103623 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) -0.0204594835 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391700 0.000000 1.408504 2.310933 0.000000 1.416443 2.305255 2.296968 0.000000 1.493950 2.340876 2.347625 2.386213 0.000000 2.150451 2.575530 3.278402 2.784532 1.033796 0.000000 2.135105 3.261498 2.649108 2.664021 1.023844 1.684472 0.000000 2.856286 4.097799 1.926590 3.037319 3.295853 4.274026 2.931256 0.000000 4.042636 3.070295 5.303160 4.254621 4.263314 3.632004 5.153483 6.882412 0.000000 2.861084 2.958219 3.993526 1.853178 3.617871 3.492450 4.051740 4.868804 3.376108 0.000000 3.444031 4.714218 3.575925 3.624481 2.566002 3.109506 1.543751 2.932197 6.601487 5.064793 0.000000 3.399079 4.760023 3.208777 3.488189 2.920747 3.664479 2.002534 2.113146 6.972057 5.110905 0.986450 0.000000 3.452730 3.485736 4.708733 3.816820 2.534438 1.500652 3.036983 5.728607 3.132295 3.839584 4.232465 4.930526 0.000000 3.516518 3.241930 4.871400 3.757281 2.996701 2.039889 3.658996 6.075873 2.199198 3.375876 4.953055 5.544839 0.992097 0.000000 3.885466 5.143670 4.216958 3.746328 3.057818 3.382187 2.085787 3.513621 6.712819 4.945691 0.966114 1.556447 4.270100 4.968090 0.000000 4.046876 3.936597 5.197189 4.629811 3.012390 2.050212 3.541099 6.296883 3.429733 4.724358 4.716644 5.469517 0.965926 1.563039 4.852571 0.000000 4.136476 3.448124 5.497483 4.128692 4.194453 3.440271 4.962808 6.885146 0.965645 3.068094 6.306906 6.741860 2.705892 1.715796 6.288663 3.151975 0.000000 3.816299 3.271364 5.168500 3.514611 4.112363 3.500555 4.808745 6.442884 1.545155 2.180010 6.080637 6.411813 3.056051 2.162047 6.002845 3.716243 0.984582 0.000000 3.623663 4.941511 2.862354 3.608604 3.830725 4.753080 3.230048 0.970999 7.582258 5.376222 2.738098 1.769396 6.154029 6.584704 3.204496 6.742334 7.489667 7.024562 0.000000 4.316491 5.571565 3.351774 4.483793 4.455321 5.420451 3.853569 1.537279 8.333324 6.286895 3.255503 2.317593 6.855580 7.335452 3.828096 7.361147 8.294077 7.876758 0.965712 0.000000 3.734264 3.602908 4.916039 2.821554 4.387193 4.085517 4.861136 5.840153 3.171299 0.971909 5.883824 6.001113 4.102214 3.467952 5.690562 4.958667 2.757105 1.776309 6.331841 7.250036 0.000000 4.136728 3.839214 5.177965 3.244157 5.022315 4.820183 5.551829 6.173510 3.463089 1.535478 6.599488 6.615216 4.920192 4.223309 6.462500 5.729355 3.257393 2.304939 6.724301 7.619457 0.965617 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:.3523,-.5171,.6898;-.7327,-.8123,1.5099;1.5543,-1.0044,1.239;.1708,-1.0905,-.5926;.4671,.9682,.5771;-.4108,1.4644,.3496;1.2202,1.2939,-.0353;3.1196,-.9334,.1181;-3.655,-.053,.953;-1.5198,-1.4209,-1.2759;2.4269,1.7302,-.8936;3.0013,.9284,-.8744;-1.6808,2.1911,.0163;-2.4291,1.5415,.0635;2.1602,1.8388,-1.8157;-1.8716,2.864,.6825;-3.6477,.3337,.0682;-3.2676,-.3672,-.5094;3.7514,-.6429,-.5596;4.596,-.5635,-.0982;-2.4363,-1.5082,-1.5875;-2.6819,-2.419,-1.3812; 1.1851595 0.5154848 0.4622735 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= 2.32D-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 -783.588667012994 -783.588667013 1 7.810557327329e+02 -3.190010234817e+03 9.600062856985e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.12D+01 1.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D+00 1.52D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.39D-02 2.49D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 7.90D-05 1.08D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.60D-07 3.48D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D-10 1.32D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.02D-13 3.79D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.18D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.219 -0.771 80.447 -1.942 -0.373 76.561 80.785 -0.550 75.294 -1.623 -0.547 73.643 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6481.500S Fri Sep 30 03:47:58 2022 -24.65625 -24.65545 -24.65155 -19.16621 -19.13764 -19.13650 -19.13525 -19.13268 -19.12647 -6.87395 -1.21218 -1.16858 -1.16697 -1.06630 -1.03089 -1.02730 -1.02085 -1.01557 -1.00665 -0.59738 -0.58668 -0.54917 -0.54704 -0.54312 -0.53957 -0.53430 -0.52868 -0.51241 -0.50341 -0.44382 -0.43323 -0.43132 -0.42151 -0.41596 -0.40760 -0.40530 -0.40232 -0.39250 -0.38696 -0.37986 -0.36895 -0.34226 -0.33535 -0.33223 -0.32932 -0.32524 -0.00494 0.01413 0.02763 0.03117 0.06852 0.07273 0.08247 0.10056 0.10721 0.12235 0.12520 0.13692 0.14281 0.14535 0.15456 0.15930 0.16258 0.16597 0.17412 0.17898 0.18639 0.18931 0.19423 0.20141 0.21513 0.22680 0.23026 0.23537 0.24018 0.24691 0.25339 0.25947 0.26434 0.26674 0.27847 0.28244 0.28737 0.29324 0.29563 0.30417 0.31491 0.32719 0.33545 0.34412 0.35279 0.35997 0.36671 0.37256 0.39763 0.41023 0.42166 0.44897 0.47040 0.48183 0.49352 0.50287 0.50793 0.51444 0.52110 0.52669 0.54149 0.55682 0.57242 0.58255 0.59541 0.61380 0.62276 0.62908 0.66234 0.66948 0.68831 0.75993 0.93198 0.93446 0.94969 0.95673 0.96714 0.97028 0.98479 0.99139 0.99910 1.00913 1.01776 1.02721 1.04702 1.07456 1.07997 1.08915 1.10334 1.10829 1.12174 1.15963 1.21541 1.24141 1.24685 1.25462 1.27980 1.29376 1.29897 1.30604 1.31607 1.33008 1.33772 1.34459 1.35743 1.36647 1.38428 1.39040 1.39730 1.41111 1.41557 1.42341 1.44017 1.45730 1.46326 1.47373 1.49111 1.52018 1.54708 1.56122 1.58432 1.60428 1.62073 1.62622 1.64166 1.66096 1.69466 1.73480 1.74017 1.75988 1.78174 1.81957 1.87500 1.95787 1.97224 2.00085 2.01012 2.01929 2.02854 2.03339 2.05231 2.10606 2.19241 2.22292 2.27058 2.28137 2.30743 2.33256 2.36763 2.37327 2.39565 2.44520 2.58780 2.59136 2.59878 2.63229 2.64752 2.68903 2.70585 2.72693 2.74005 2.78809 2.83142 2.86842 3.07892 3.08250 3.09182 3.10016 3.11595 3.13367 3.14301 3.16109 3.16458 3.20933 3.22138 3.24838 3.29205 3.30198 3.30636 3.32415 3.32951 3.45912 3.60079 3.66345 3.68710 3.70130 3.72382 3.77277 3.78542 3.79405 3.80054 3.81660 3.83182 3.83676 3.87545 3.88189 3.89716 3.90217 3.90928 3.91269 3.92026 3.94929 3.96662 4.08148 4.23663 4.25269 4.37895 4.63556 4.65361 4.98157 4.98967 4.99243 4.99728 5.01512 5.06765 5.34871 5.36847 5.37675 5.39679 5.41464 5.53884 5.61757 5.63598 5.64294 5.65502 5.67409 5.78170 6.29265 6.33347 6.35227 6.37595 6.42562 6.44514 6.51118 6.61105 6.66153 14.53414 49.86049 49.87118 49.88441 49.90450 49.92729 49.94858 66.82085 66.83069 66.84863 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 0.892701 -0.383217 -0.412391 -0.393294 -0.872413 0.588036 0.571995 0.333102 0.304803 0.333679 -0.732181 0.425268 -0.782634 0.460109 0.325173 0.338078 -0.710741 0.415788 -0.667838 0.326784 -0.683729 0.322923 -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 0.892701 -0.383217 -0.412391 -0.393294 0.287618 0.018259 0.015553 0.009850 -0.007952 -0.027127 -0.00000 5.05385065e-01 7.13912878e-01 2.69338775e-01 8.62188259e+01 -7.70847758e-01 8.04469206e+01 -1.94204363e+00 -3.73066100e-01 7.65609589e+01 -14.9260 -0.0013 -0.0011 0.0004 13.6461 19.9960 27.5923 39.5512 41.8512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4814 38.8982 41.1751 55.8149 64.6200 74.4958 83.1426 107.8047 137.8774 156.1698 199.8983 211.9804 230.8975 234.4745 243.7847 272.1118 277.2274 302.8078 304.4063 311.8443 342.4058 366.6282 375.0560 385.6338 443.6809 454.2393 491.9368 501.2690 504.5069 515.5187 520.5606 572.2793 739.2479 806.4088 825.5007 833.3736 929.9712 979.3447 991.7734 1029.1470 1132.6414 1342.4275 1600.4047 1605.2451 1619.1823 1628.4542 1643.4039 1725.0636 2452.6124 2679.3250 3249.0050 3376.7899 3410.2923 3685.1715 3704.2506 3817.0944 3818.9403 3822.2480 3830.2438 3834.3224 6.2003 5.3744 5.0838 8.2677 8.6736 5.7831 6.6218 7.6934 6.5753 6.9434 6.6034 5.6909 1.2339 3.4558 7.4580 1.0553 6.6117 1.1072 1.1023 1.1413 2.8320 1.1647 4.5740 1.4908 1.0948 1.2150 3.9476 3.8324 3.1952 1.3047 1.3717 1.1550 10.4104 1.0482 1.0683 1.0755 9.1042 3.4526 1.2889 4.1138 1.2282 1.1227 1.0802 1.0788 1.0708 1.0727 1.0710 1.0578 1.1247 1.0650 1.0677 1.0650 1.0644 1.0555 1.0540 1.0667 1.0661 1.0668 1.0726 1.0741 0.0028 0.0048 0.0051 0.0152 0.0213 0.0189 0.0270 0.0527 0.0736 0.0998 0.1555 0.1507 0.0388 0.1119 0.2611 0.0460 0.2994 0.0598 0.0602 0.0654 0.1956 0.0922 0.3791 0.1306 0.1270 0.1477 0.5629 0.5674 0.4792 0.2043 0.2190 0.2229 3.3520 0.4016 0.4289 0.4401 4.6390 1.9510 0.7469 2.5671 0.9283 1.1920 1.6301 1.6379 1.6541 1.6760 1.7042 1.8546 3.9861 4.5044 6.6406 7.1547 7.2933 8.4455 8.5211 9.1572 9.1610 9.1829 9.2717 9.3042 8.3149 4.7146 12.0498 5.5197 3.0584 1.0141 1.0674 1.1656 34.8377 10.3757 114.0110 57.9202 133.4852 67.2320 46.6449 234.9449 37.6744 82.8560 211.7746 82.1714 8.0576 291.9625 101.7786 36.9741 38.1520 141.3469 58.9277 49.7999 297.3896 42.0757 258.6179 356.4060 6.8156 40.4710 350.3635 213.7484 604.2039 397.1335 248.3593 463.1552 480.2913 50.2523 160.2740 194.9934 46.5034 69.2451 133.5801 129.0373 4200.1068 1826.6788 1465.9302 1078.5611 1003.9446 446.8123 302.7793 153.6265 107.7182 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0.000000602 0.000001753 0.000008682 -0.000008920 -0.000001260 0.000001331 -0.000007679 0.000016645 0.000005107 0.000007393 -0.000016017 -0.000000384 0.000000847 0.000008280 0.000001157 -0.000011598 0.000004347 -0.000005134 0.000002498 0.000000173 0.000002259 0.000009748 0.000007761 -0.000003712 0.000003018 -0.000009275 -0.000008544 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 665.3693103623 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) -0.0204594835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391700 0.000000 1.408504 2.310933 0.000000 1.416443 2.305255 2.296968 0.000000 1.493950 2.340876 2.347625 2.386213 0.000000 2.150451 2.575530 3.278402 2.784532 1.033796 0.000000 2.135105 3.261498 2.649108 2.664021 1.023844 1.684472 0.000000 2.856286 4.097799 1.926590 3.037319 3.295853 4.274026 2.931256 0.000000 4.042636 3.070295 5.303160 4.254621 4.263314 3.632004 5.153483 6.882412 0.000000 2.861084 2.958219 3.993526 1.853178 3.617871 3.492450 4.051740 4.868804 3.376108 0.000000 3.444031 4.714218 3.575925 3.624481 2.566002 3.109506 1.543751 2.932197 6.601487 5.064793 0.000000 3.399079 4.760023 3.208777 3.488189 2.920747 3.664479 2.002534 2.113146 6.972057 5.110905 0.986450 0.000000 3.452730 3.485736 4.708733 3.816820 2.534438 1.500652 3.036983 5.728607 3.132295 3.839584 4.232465 4.930526 0.000000 3.516518 3.241930 4.871400 3.757281 2.996701 2.039889 3.658996 6.075873 2.199198 3.375876 4.953055 5.544839 0.992097 0.000000 3.885466 5.143670 4.216958 3.746328 3.057818 3.382187 2.085787 3.513621 6.712819 4.945691 0.966114 1.556447 4.270100 4.968090 0.000000 4.046876 3.936597 5.197189 4.629811 3.012390 2.050212 3.541099 6.296883 3.429733 4.724358 4.716644 5.469517 0.965926 1.563039 4.852571 0.000000 4.136476 3.448124 5.497483 4.128692 4.194453 3.440271 4.962808 6.885146 0.965645 3.068094 6.306906 6.741860 2.705892 1.715796 6.288663 3.151975 0.000000 3.816299 3.271364 5.168500 3.514611 4.112363 3.500555 4.808745 6.442884 1.545155 2.180010 6.080637 6.411813 3.056051 2.162047 6.002845 3.716243 0.984582 0.000000 3.623663 4.941511 2.862354 3.608604 3.830725 4.753080 3.230048 0.970999 7.582258 5.376222 2.738098 1.769396 6.154029 6.584704 3.204496 6.742334 7.489667 7.024562 0.000000 4.316491 5.571565 3.351774 4.483793 4.455321 5.420451 3.853569 1.537279 8.333324 6.286895 3.255503 2.317593 6.855580 7.335452 3.828096 7.361147 8.294077 7.876758 0.965712 0.000000 3.734264 3.602908 4.916039 2.821554 4.387193 4.085517 4.861136 5.840153 3.171299 0.971909 5.883824 6.001113 4.102214 3.467952 5.690562 4.958667 2.757105 1.776309 6.331841 7.250036 0.000000 4.136728 3.839214 5.177965 3.244157 5.022315 4.820183 5.551829 6.173510 3.463089 1.535478 6.599488 6.615216 4.920192 4.223309 6.462500 5.729355 3.257393 2.304939 6.724301 7.619457 0.965617 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:.3523,-.5171,.6898;-.7327,-.8123,1.5099;1.5543,-1.0044,1.239;.1708,-1.0905,-.5926;.4671,.9682,.5771;-.4108,1.4644,.3496;1.2202,1.2939,-.0353;3.1196,-.9334,.1181;-3.655,-.053,.953;-1.5198,-1.4209,-1.2759;2.4269,1.7302,-.8936;3.0013,.9284,-.8744;-1.6808,2.1911,.0163;-2.4291,1.5415,.0635;2.1602,1.8388,-1.8157;-1.8716,2.864,.6825;-3.6477,.3337,.0682;-3.2676,-.3672,-.5094;3.7514,-.6429,-.5596;4.596,-.5635,-.0982;-2.4363,-1.5082,-1.5875;-2.6819,-2.419,-1.3812; 1.1851595 0.5154848 0.4622735 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= 2.32D-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 -783.588667013000 -783.588667013 1 7.810557259567e+02 -3.190010233289e+03 9.600062909463e+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. PT156.200S Fri Sep 30 03:48:22 2022 -24.65625 -24.65545 -24.65155 -19.16621 -19.13764 -19.13650 -19.13525 -19.13268 -19.12647 -6.87395 -1.21218 -1.16858 -1.16697 -1.06630 -1.03089 -1.02730 -1.02085 -1.01557 -1.00665 -0.59738 -0.58668 -0.54917 -0.54704 -0.54312 -0.53957 -0.53430 -0.52868 -0.51241 -0.50341 -0.44382 -0.43323 -0.43132 -0.42151 -0.41596 -0.40760 -0.40530 -0.40232 -0.39250 -0.38696 -0.37986 -0.36895 -0.34226 -0.33535 -0.33223 -0.32932 -0.32524 -0.00494 0.01413 0.02763 0.03117 0.06852 0.07273 0.08247 0.10056 0.10721 0.12235 0.12520 0.13692 0.14281 0.14535 0.15456 0.15930 0.16258 0.16597 0.17412 0.17898 0.18639 0.18931 0.19423 0.20141 0.21513 0.22680 0.23026 0.23537 0.24018 0.24691 0.25339 0.25947 0.26434 0.26674 0.27847 0.28244 0.28737 0.29324 0.29563 0.30417 0.31491 0.32719 0.33545 0.34412 0.35279 0.35997 0.36671 0.37256 0.39763 0.41023 0.42166 0.44897 0.47040 0.48183 0.49352 0.50287 0.50793 0.51444 0.52110 0.52669 0.54149 0.55682 0.57242 0.58255 0.59541 0.61380 0.62276 0.62908 0.66234 0.66948 0.68831 0.75993 0.93198 0.93446 0.94969 0.95673 0.96714 0.97028 0.98479 0.99139 0.99910 1.00913 1.01776 1.02721 1.04702 1.07456 1.07997 1.08915 1.10334 1.10829 1.12174 1.15963 1.21541 1.24141 1.24685 1.25462 1.27980 1.29376 1.29897 1.30604 1.31607 1.33008 1.33772 1.34459 1.35743 1.36647 1.38428 1.39040 1.39730 1.41111 1.41557 1.42341 1.44017 1.45730 1.46326 1.47373 1.49111 1.52018 1.54708 1.56122 1.58432 1.60428 1.62073 1.62622 1.64166 1.66096 1.69466 1.73480 1.74017 1.75988 1.78174 1.81957 1.87500 1.95787 1.97224 2.00085 2.01012 2.01929 2.02854 2.03339 2.05231 2.10606 2.19241 2.22292 2.27058 2.28137 2.30743 2.33256 2.36763 2.37327 2.39565 2.44520 2.58780 2.59136 2.59878 2.63229 2.64752 2.68903 2.70585 2.72693 2.74005 2.78809 2.83142 2.86842 3.07892 3.08250 3.09182 3.10016 3.11595 3.13367 3.14301 3.16109 3.16458 3.20933 3.22138 3.24838 3.29205 3.30198 3.30636 3.32415 3.32951 3.45912 3.60079 3.66345 3.68710 3.70130 3.72382 3.77277 3.78542 3.79405 3.80054 3.81660 3.83182 3.83676 3.87545 3.88189 3.89716 3.90217 3.90928 3.91269 3.92026 3.94929 3.96662 4.08148 4.23663 4.25269 4.37895 4.63556 4.65361 4.98157 4.98967 4.99243 4.99728 5.01512 5.06765 5.34871 5.36847 5.37675 5.39679 5.41464 5.53884 5.61757 5.63598 5.64294 5.65502 5.67409 5.78170 6.29265 6.33347 6.35227 6.37595 6.42562 6.44514 6.51118 6.61105 6.66153 14.53414 49.86049 49.87118 49.88441 49.90450 49.92729 49.94858 66.82085 66.83069 66.84863 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 0.892700 -0.383217 -0.412391 -0.393294 -0.872413 0.588036 0.571995 0.333102 0.304803 0.333679 -0.732181 0.425268 -0.782634 0.460109 0.325173 0.338078 -0.710741 0.415788 -0.667838 0.326784 -0.683729 0.322923 -0.00000 1.2846 1.8146 0.6846 2.3263 -52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396 4.8787 3.3342 -8.2129 5.0568 -8.5556 2.6396 100.8350 -8.4295 -1.2878 -39.0468 -27.6309 43.1168 5.8861 18.3671 3.3030 -23.0107 -1663.2097 -526.9623 -384.1712 48.6029 -27.8263 1.1630 56.7107 -58.6257 -27.7418 -388.4308 -380.2916 -149.6583 -5.5764 -11.5066 14.4696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.588667 RMSD=1.421e-09 Dipole=-0.5827606,0.195929,-0.6779612 Quadrupole=-2.4211956,-3.0109142,5.4321098,5.5544194,2.2404463,-5.3525649 PG=C01 [X(B1F3H12O6)] 0 -0.4109176395 0.6575668236 0.5112924948 0 -0.9832204764 0.0369202963 1.6176813245 0 -0.6554265501 2.0446495179 0.5213303741 0 0.9887518754 0.4409042254 0.4941491498 0 -1.0339913778 0.0896466364 -0.722049727 0 -1.0753246333 -0.9425280495 -0.762560465 0 -0.6577172371 0.4580393797 -1.6000933432 0 0.2881881304 3.1081340533 -0.7788003622 0 -0.8621877915 -2.9659448246 2.2460624598 0 1.7483129818 -1.0504384753 1.2899089148 0 -0.1207512815 1.1147035671 -2.8899102963 0 0.2513605104 1.9649194124 -2.5556208504 0 -1.1356926237 -2.4404611354 -0.8297027539 0 -0.8606119212 -2.7998567933 0.0531454966 0 0.6327827805 0.6155770712 -3.2311358011 0 -2.0446991188 -2.7376857153 -0.965266341 0 -0.276666985 -3.3377581517 1.5742069665 0 0.5683046819 -2.8425405817 1.6751266579 0 0.7388249422 3.3705765584 -1.5978791519 0 0.2960118301 4.181252162 -1.8795199873 0 2.0640617735 -1.884425508 1.6764011461 0 2.3263880248 -1.6558502355 2.5771533293 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 scrf=(smd,Solvent=Water) 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 665.3693103623 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) -0.0204594835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391700 0.000000 1.408504 2.310933 0.000000 1.416443 2.305255 2.296968 0.000000 1.493950 2.340876 2.347625 2.386213 0.000000 2.150451 2.575530 3.278402 2.784532 1.033796 0.000000 2.135105 3.261498 2.649108 2.664021 1.023844 1.684472 0.000000 2.856286 4.097799 1.926590 3.037319 3.295853 4.274026 2.931256 0.000000 4.042636 3.070295 5.303160 4.254621 4.263314 3.632004 5.153483 6.882412 0.000000 2.861084 2.958219 3.993526 1.853178 3.617871 3.492450 4.051740 4.868804 3.376108 0.000000 3.444031 4.714218 3.575925 3.624481 2.566002 3.109506 1.543751 2.932197 6.601487 5.064793 0.000000 3.399079 4.760023 3.208777 3.488189 2.920747 3.664479 2.002534 2.113146 6.972057 5.110905 0.986450 0.000000 3.452730 3.485736 4.708733 3.816820 2.534438 1.500652 3.036983 5.728607 3.132295 3.839584 4.232465 4.930526 0.000000 3.516518 3.241930 4.871400 3.757281 2.996701 2.039889 3.658996 6.075873 2.199198 3.375876 4.953055 5.544839 0.992097 0.000000 3.885466 5.143670 4.216958 3.746328 3.057818 3.382187 2.085787 3.513621 6.712819 4.945691 0.966114 1.556447 4.270100 4.968090 0.000000 4.046876 3.936597 5.197189 4.629811 3.012390 2.050212 3.541099 6.296883 3.429733 4.724358 4.716644 5.469517 0.965926 1.563039 4.852571 0.000000 4.136476 3.448124 5.497483 4.128692 4.194453 3.440271 4.962808 6.885146 0.965645 3.068094 6.306906 6.741860 2.705892 1.715796 6.288663 3.151975 0.000000 3.816299 3.271364 5.168500 3.514611 4.112363 3.500555 4.808745 6.442884 1.545155 2.180010 6.080637 6.411813 3.056051 2.162047 6.002845 3.716243 0.984582 0.000000 3.623663 4.941511 2.862354 3.608604 3.830725 4.753080 3.230048 0.970999 7.582258 5.376222 2.738098 1.769396 6.154029 6.584704 3.204496 6.742334 7.489667 7.024562 0.000000 4.316491 5.571565 3.351774 4.483793 4.455321 5.420451 3.853569 1.537279 8.333324 6.286895 3.255503 2.317593 6.855580 7.335452 3.828096 7.361147 8.294077 7.876758 0.965712 0.000000 3.734264 3.602908 4.916039 2.821554 4.387193 4.085517 4.861136 5.840153 3.171299 0.971909 5.883824 6.001113 4.102214 3.467952 5.690562 4.958667 2.757105 1.776309 6.331841 7.250036 0.000000 4.136728 3.839214 5.177965 3.244157 5.022315 4.820183 5.551829 6.173510 3.463089 1.535478 6.599488 6.615216 4.920192 4.223309 6.462500 5.729355 3.257393 2.304939 6.724301 7.619457 0.965617 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:.3523,-.5171,.6898;-.7327,-.8123,1.5099;1.5543,-1.0044,1.239;.1708,-1.0905,-.5926;.4671,.9682,.5771;-.4108,1.4644,.3496;1.2202,1.2939,-.0353;3.1196,-.9334,.1181;-3.655,-.053,.953;-1.5198,-1.4209,-1.2759;2.4269,1.7302,-.8936;3.0013,.9284,-.8744;-1.6808,2.1911,.0163;-2.4291,1.5415,.0635;2.1602,1.8388,-1.8157;-1.8716,2.864,.6825;-3.6477,.3337,.0682;-3.2676,-.3672,-.5094;3.7514,-.6429,-.5596;4.596,-.5635,-.0982;-2.4363,-1.5082,-1.5875;-2.6819,-2.419,-1.3812; 1.1851595 0.5154848 0.4622735 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= 2.32D-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 -783.588667013000 -783.588667013 1 7.810557259567e+02 -3.190010233289e+03 9.600062909463e+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 7.8650 157.64 0.0562 0.000 46 47 0.64022 46 48 -0.26674 -783.299631792 2 Singlet-A 7.9371 156.21 0.0577 0.000 45 47 0.64401 45 48 -0.22419 45 50 -0.10714 3 Singlet-A 8.0411 154.19 0.0765 0.000 44 47 0.60162 44 48 0.33777 4 Singlet-A 8.1336 152.43 0.0807 0.000 42 48 -0.13901 43 47 0.65271 43 49 0.12188 44 47 0.11132 5 Singlet-A 8.3098 149.20 0.0405 0.000 42 47 0.64622 42 49 0.12945 43 48 -0.21649 6 Singlet-A 8.6002 144.16 0.0058 0.000 46 47 0.28299 46 48 0.62855 7 Singlet-A 8.7057 142.42 0.0134 0.000 43 47 0.10234 44 47 -0.34480 44 48 0.58479 44 51 -0.11239 8 Singlet-A 8.7137 142.29 0.0169 0.000 45 47 0.26266 45 48 0.62514 45 49 0.11652 9 Singlet-A 8.8311 140.39 0.0035 0.000 41 47 0.21877 42 47 0.23513 43 48 0.59612 10 Singlet-A 8.9219 138.97 0.0030 0.000 42 48 0.10998 45 48 0.14660 46 49 0.59575 46 50 0.25070 11 Singlet-A 8.9906 137.90 0.0161 0.000 42 48 0.18098 45 48 -0.15643 45 49 0.52546 45 50 0.29855 46 49 0.10542 12 Singlet-A 9.0138 137.55 0.0105 0.000 42 48 0.59096 43 47 0.14691 43 49 -0.13551 45 49 -0.17432 46 49 -0.15592 13 Singlet-A 9.0583 136.87 0.0184 0.000 41 47 0.63733 43 48 -0.21920 14 Singlet-A 9.0850 136.47 0.0014 0.000 45 49 0.12015 46 49 -0.24530 46 50 0.61936 15 Singlet-A 9.1313 135.78 0.0048 0.000 42 48 0.21327 43 49 0.32866 44 49 0.50004 44 50 -0.18900 46 50 -0.12221 16 Singlet-A 9.1674 135.24 0.0171 0.000 43 49 0.50632 44 49 -0.31182 44 50 0.23465 45 49 0.11817 45 50 -0.14434 17 Singlet-A 9.1779 135.09 0.0033 0.000 43 49 0.15113 45 49 -0.34151 45 50 0.57415 18 Singlet-A 9.2514 134.02 0.0023 0.000 41 47 0.10653 42 49 0.35088 43 50 0.46889 44 49 0.17903 44 50 0.26082 19 Singlet-A 9.2912 133.44 0.0027 0.000 42 49 -0.23800 43 50 -0.19468 44 49 0.24959 44 50 0.56273 20 Singlet-A 9.3380 132.77 0.0077 0.000 40 47 0.68162 PT5181S Fri Sep 30 03:59:13 2022 -24.65625 -24.65545 -24.65155 -19.16621 -19.13764 -19.13650 -19.13525 -19.13268 -19.12647 -6.87395 -1.21218 -1.16858 -1.16697 -1.06630 -1.03089 -1.02730 -1.02085 -1.01557 -1.00665 -0.59738 -0.58668 -0.54917 -0.54704 -0.54312 -0.53957 -0.53430 -0.52868 -0.51241 -0.50341 -0.44382 -0.43323 -0.43132 -0.42151 -0.41596 -0.40760 -0.40530 -0.40232 -0.39250 -0.38696 -0.37986 -0.36895 -0.34226 -0.33535 -0.33223 -0.32932 -0.32524 -0.00494 0.01413 0.02763 0.03117 0.06852 0.07273 0.08247 0.10056 0.10721 0.12235 0.12520 0.13692 0.14281 0.14535 0.15456 0.15930 0.16258 0.16597 0.17412 0.17898 0.18639 0.18931 0.19423 0.20141 0.21513 0.22680 0.23026 0.23537 0.24018 0.24691 0.25339 0.25947 0.26434 0.26674 0.27847 0.28244 0.28737 0.29324 0.29563 0.30417 0.31491 0.32719 0.33545 0.34412 0.35279 0.35997 0.36671 0.37256 0.39763 0.41023 0.42166 0.44897 0.47040 0.48183 0.49352 0.50287 0.50793 0.51444 0.52110 0.52669 0.54149 0.55682 0.57242 0.58255 0.59541 0.61380 0.62276 0.62908 0.66234 0.66948 0.68831 0.75993 0.93198 0.93446 0.94969 0.95673 0.96714 0.97028 0.98479 0.99139 0.99910 1.00913 1.01776 1.02721 1.04702 1.07456 1.07997 1.08915 1.10334 1.10829 1.12174 1.15963 1.21541 1.24141 1.24685 1.25462 1.27980 1.29376 1.29897 1.30604 1.31607 1.33008 1.33772 1.34459 1.35743 1.36647 1.38428 1.39040 1.39730 1.41111 1.41557 1.42341 1.44017 1.45730 1.46326 1.47373 1.49111 1.52018 1.54708 1.56122 1.58432 1.60428 1.62073 1.62622 1.64166 1.66096 1.69466 1.73480 1.74017 1.75988 1.78174 1.81957 1.87500 1.95787 1.97224 2.00085 2.01012 2.01929 2.02854 2.03339 2.05231 2.10606 2.19241 2.22292 2.27058 2.28137 2.30743 2.33256 2.36763 2.37327 2.39565 2.44520 2.58780 2.59136 2.59878 2.63229 2.64752 2.68903 2.70585 2.72693 2.74005 2.78809 2.83142 2.86842 3.07892 3.08250 3.09182 3.10016 3.11595 3.13367 3.14301 3.16109 3.16458 3.20933 3.22138 3.24838 3.29205 3.30198 3.30636 3.32415 3.32951 3.45912 3.60079 3.66345 3.68710 3.70130 3.72382 3.77277 3.78542 3.79405 3.80054 3.81660 3.83182 3.83676 3.87545 3.88189 3.89716 3.90217 3.90928 3.91269 3.92026 3.94929 3.96662 4.08148 4.23663 4.25269 4.37895 4.63556 4.65361 4.98157 4.98967 4.99243 4.99728 5.01512 5.06765 5.34871 5.36847 5.37675 5.39679 5.41464 5.53884 5.61757 5.63598 5.64294 5.65502 5.67409 5.78170 6.29265 6.33347 6.35227 6.37595 6.42562 6.44514 6.51118 6.61105 6.66153 14.53414 49.86049 49.87118 49.88441 49.90450 49.92729 49.94858 66.82085 66.83069 66.84863 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 0.892700 -0.383217 -0.412391 -0.393294 -0.872413 0.588036 0.571995 0.333102 0.304803 0.333679 -0.732181 0.425268 -0.782634 0.460109 0.325173 0.338078 -0.710741 0.415788 -0.667838 0.326784 -0.683729 0.322923 -0.00000 1.2846 1.8146 0.6846 2.3263 -52.7281 -54.2725 -65.8196 5.0568 -8.5556 2.6396 4.8787 3.3342 -8.2129 5.0568 -8.5556 2.6396 100.8350 -8.4295 -1.2878 -39.0468 -27.6309 43.1168 5.8861 18.3671 3.3030 -23.0107 -1663.2097 -526.9623 -384.1712 48.6029 -27.8263 1.1630 56.7107 -58.6257 -27.7418 -388.4308 -380.2916 -149.6583 -5.5764 -11.5066 14.4696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.588667 RMSD=1.421e-09 PG=C01 [X(B1F3H12O6)] 0 -0.4109176395 0.6575668236 0.5112924948 0 -0.9832204764 0.0369202963 1.6176813245 0 -0.6554265501 2.0446495179 0.5213303741 0 0.9887518754 0.4409042254 0.4941491498 0 -1.0339913778 0.0896466364 -0.722049727 0 -1.0753246333 -0.9425280495 -0.762560465 0 -0.6577172371 0.4580393797 -1.6000933432 0 0.2881881304 3.1081340533 -0.7788003622 0 -0.8621877915 -2.9659448246 2.2460624598 0 1.7483129818 -1.0504384753 1.2899089148 0 -0.1207512815 1.1147035671 -2.8899102963 0 0.2513605104 1.9649194124 -2.5556208504 0 -1.1356926237 -2.4404611354 -0.8297027539 0 -0.8606119212 -2.7998567933 0.0531454966 0 0.6327827805 0.6155770712 -3.2311358011 0 -2.0446991188 -2.7376857153 -0.965266341 0 -0.276666985 -3.3377581517 1.5742069665 0 0.5683046819 -2.8425405817 1.6751266579 0 0.7388249422 3.3705765584 -1.5978791519 0 0.2960118301 4.181252162 -1.8795199873 0 2.0640617735 -1.884425508 1.6764011461 0 2.3263880248 -1.6558502355 2.5771533293 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.4109,.6576,.5113;-.9832,.0369,1.6177;-.6554,2.0446,.5213;.9888,.4409,.4941;-1.034,.0896,-.722;-1.0753,-.9425,-.7626;-.6577,.458,-1.6001;.2882,3.1081,-.7788;-.8622,-2.9659,2.2461;1.7483,-1.0504,1.2899;-.1208,1.1147,-2.8899;.2514,1.9649,-2.5556;-1.1357,-2.4405,-.8297;-.8606,-2.7999,.0531;.6328,.6156,-3.2311;-2.0447,-2.7377,-.9653;-.2767,-3.3378,1.5742;.5683,-2.8425,1.6751;.7388,3.3706,-1.5979;.296,4.1813,-1.8795;2.0641,-1.8844,1.6764;2.3264,-1.6559,2.5772; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 665.3693103623 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) -0.0204594835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391700 0.000000 1.408504 2.310933 0.000000 1.416443 2.305255 2.296968 0.000000 1.493950 2.340876 2.347625 2.386213 0.000000 2.150451 2.575530 3.278402 2.784532 1.033796 0.000000 2.135105 3.261498 2.649108 2.664021 1.023844 1.684472 0.000000 2.856286 4.097799 1.926590 3.037319 3.295853 4.274026 2.931256 0.000000 4.042636 3.070295 5.303160 4.254621 4.263314 3.632004 5.153483 6.882412 0.000000 2.861084 2.958219 3.993526 1.853178 3.617871 3.492450 4.051740 4.868804 3.376108 0.000000 3.444031 4.714218 3.575925 3.624481 2.566002 3.109506 1.543751 2.932197 6.601487 5.064793 0.000000 3.399079 4.760023 3.208777 3.488189 2.920747 3.664479 2.002534 2.113146 6.972057 5.110905 0.986450 0.000000 3.452730 3.485736 4.708733 3.816820 2.534438 1.500652 3.036983 5.728607 3.132295 3.839584 4.232465 4.930526 0.000000 3.516518 3.241930 4.871400 3.757281 2.996701 2.039889 3.658996 6.075873 2.199198 3.375876 4.953055 5.544839 0.992097 0.000000 3.885466 5.143670 4.216958 3.746328 3.057818 3.382187 2.085787 3.513621 6.712819 4.945691 0.966114 1.556447 4.270100 4.968090 0.000000 4.046876 3.936597 5.197189 4.629811 3.012390 2.050212 3.541099 6.296883 3.429733 4.724358 4.716644 5.469517 0.965926 1.563039 4.852571 0.000000 4.136476 3.448124 5.497483 4.128692 4.194453 3.440271 4.962808 6.885146 0.965645 3.068094 6.306906 6.741860 2.705892 1.715796 6.288663 3.151975 0.000000 3.816299 3.271364 5.168500 3.514611 4.112363 3.500555 4.808745 6.442884 1.545155 2.180010 6.080637 6.411813 3.056051 2.162047 6.002845 3.716243 0.984582 0.000000 3.623663 4.941511 2.862354 3.608604 3.830725 4.753080 3.230048 0.970999 7.582258 5.376222 2.738098 1.769396 6.154029 6.584704 3.204496 6.742334 7.489667 7.024562 0.000000 4.316491 5.571565 3.351774 4.483793 4.455321 5.420451 3.853569 1.537279 8.333324 6.286895 3.255503 2.317593 6.855580 7.335452 3.828096 7.361147 8.294077 7.876758 0.965712 0.000000 3.734264 3.602908 4.916039 2.821554 4.387193 4.085517 4.861136 5.840153 3.171299 0.971909 5.883824 6.001113 4.102214 3.467952 5.690562 4.958667 2.757105 1.776309 6.331841 7.250036 0.000000 4.136728 3.839214 5.177965 3.244157 5.022315 4.820183 5.551829 6.173510 3.463089 1.535478 6.599488 6.615216 4.920192 4.223309 6.462500 5.729355 3.257393 2.304939 6.724301 7.619457 0.965617 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:.3523,-.5171,.6898;-.7327,-.8123,1.5099;1.5543,-1.0044,1.239;.1708,-1.0905,-.5926;.4671,.9682,.5771;-.4108,1.4644,.3496;1.2202,1.2939,-.0353;3.1196,-.9334,.1181;-3.655,-.053,.953;-1.5198,-1.4209,-1.2759;2.4269,1.7302,-.8936;3.0013,.9284,-.8744;-1.6808,2.1911,.0163;-2.4291,1.5415,.0635;2.1602,1.8388,-1.8157;-1.8716,2.864,.6825;-3.6477,.3337,.0682;-3.2676,-.3672,-.5094;3.7514,-.6429,-.5596;4.596,-.5635,-.0982;-2.4363,-1.5082,-1.5875;-2.6819,-2.419,-1.3812; 1.1851595 0.5154848 0.4622735 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.80D-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 -783.593286017738 -783.627400053645 -0.034114035907 -783.627560674077 -0.000160620432 -783.627717687948 -0.000157013871 -783.627727164785 -0.000009476837 -783.627727979738 -0.000000814954 -783.627728010690 -0.000000030952 -783.627728020065 -0.000000009375 -783.627728020115 -0.000000000050 -783.627728020151 -0.000000000036 -783.627728020 10 7.809467063331e+02 -3.190234228425e+03 9.603002446989e+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. PT2469S Fri Sep 30 04:04:23 2022 -24.65423 -24.65337 -24.64939 -19.16410 -19.13725 -19.13613 -19.13493 -19.13238 -19.12621 -6.86333 -1.20815 -1.16531 -1.16369 -1.06402 -1.02973 -1.02605 -1.01962 -1.01426 -1.00545 -0.59385 -0.58439 -0.54740 -0.54521 -0.54167 -0.53790 -0.53275 -0.52679 -0.50949 -0.50052 -0.44301 -0.43223 -0.42996 -0.42116 -0.41536 -0.40714 -0.40465 -0.40176 -0.39222 -0.38663 -0.37905 -0.36847 -0.34219 -0.33527 -0.33245 -0.32944 -0.32548 -0.00536 0.01343 0.02649 0.03054 0.06663 0.07082 0.08039 0.09886 0.10370 0.11928 0.12250 0.13416 0.14046 0.14345 0.15284 0.15696 0.15977 0.16359 0.16993 0.17635 0.18487 0.18575 0.18895 0.19809 0.20774 0.22190 0.22470 0.22777 0.23607 0.24153 0.24579 0.25313 0.25578 0.26076 0.26253 0.27463 0.27726 0.28625 0.29170 0.29858 0.30102 0.30663 0.32105 0.32634 0.34240 0.35275 0.35966 0.36407 0.37181 0.38671 0.39639 0.41815 0.42601 0.45075 0.45383 0.45931 0.47040 0.48128 0.49005 0.49875 0.50550 0.51065 0.51736 0.53930 0.55209 0.55728 0.56005 0.57365 0.58269 0.59497 0.61019 0.61356 0.62788 0.64451 0.65036 0.65569 0.66670 0.68053 0.68247 0.70278 0.70607 0.72571 0.73484 0.74776 0.77301 0.78581 0.79109 0.79453 0.81061 0.82328 0.82910 0.84023 0.84316 0.84906 0.86385 0.87559 0.88436 0.90614 0.93168 0.93930 0.94806 0.95534 0.96765 0.97783 0.98355 0.99473 1.00978 1.01624 1.02835 1.03896 1.04563 1.04657 1.05517 1.05913 1.06973 1.07952 1.09557 1.10511 1.11189 1.11868 1.12657 1.13556 1.14731 1.16352 1.16691 1.17689 1.19245 1.20297 1.20927 1.22519 1.23261 1.24427 1.24784 1.26113 1.26550 1.27974 1.29068 1.30467 1.31498 1.32619 1.32948 1.34472 1.35633 1.36003 1.37613 1.39400 1.39830 1.40878 1.42724 1.43012 1.45214 1.46122 1.47399 1.48464 1.49600 1.50440 1.51172 1.52239 1.54085 1.55448 1.57153 1.58726 1.59152 1.59792 1.61268 1.61911 1.63827 1.64999 1.65665 1.66750 1.68693 1.69770 1.71567 1.72568 1.73717 1.78135 1.79020 1.80224 1.81067 1.81835 1.87246 1.89534 1.92452 1.94949 2.00085 2.03221 2.03846 2.10430 2.12092 2.16633 2.18861 2.22521 2.24222 2.26326 2.29382 2.30168 2.32378 2.35561 2.41526 2.51956 2.58069 2.62264 2.64170 2.66770 2.69346 2.72079 2.75917 2.76277 2.77195 2.78798 2.80142 2.81173 2.82655 2.85167 2.87076 2.89669 2.96901 3.04436 3.11676 3.11850 3.14320 3.15997 3.16607 3.16939 3.19619 3.25385 3.27561 3.28625 3.29114 3.29825 3.31540 3.35106 3.35314 3.36641 3.39362 3.39688 3.42805 3.43249 3.44772 3.45467 3.47353 3.48959 3.49738 3.51547 3.53200 3.54693 3.58997 3.62106 3.65723 3.68738 3.73247 3.75514 3.76991 3.80134 3.82490 3.86352 4.00805 4.01182 4.02211 4.02690 4.05329 4.07591 4.08831 4.14619 4.15208 4.17652 4.20752 4.21278 4.27802 4.28565 4.30058 4.31802 4.32808 4.34298 4.43075 4.61588 4.62420 4.62965 4.63464 4.64530 4.65175 4.65710 4.67768 4.68945 4.70915 4.71389 4.73022 4.73699 4.77100 4.77997 4.80778 4.83759 4.84341 4.85158 4.86271 4.89811 4.90119 4.93929 4.95470 4.97157 4.99247 5.01593 5.03321 5.03760 5.05570 5.06159 5.07165 5.08993 5.12247 5.14085 5.15142 5.15761 5.17901 5.18419 5.19568 5.21421 5.24735 5.26911 5.28930 5.30120 5.30467 5.31023 5.33226 5.34936 5.36504 5.37806 5.39779 5.42164 5.43308 5.44329 5.45030 5.45530 5.49555 5.50443 5.55749 5.56894 5.58124 5.58979 5.59674 5.60176 5.64882 5.65485 5.68599 5.70144 5.71385 5.72302 5.75137 5.75794 5.79715 5.80537 5.81823 5.87957 5.91085 5.94359 6.08526 6.42555 6.43725 6.48148 6.50565 6.53829 6.57252 6.63876 6.64383 6.64407 6.65464 6.68312 6.71125 6.73217 6.74780 6.76155 6.79870 6.85966 6.90164 6.91744 6.93259 6.94524 6.96188 6.97589 6.98825 6.99862 7.00809 7.02267 7.04252 7.05597 7.08425 7.09679 7.13512 7.18067 7.22708 7.34686 7.36672 7.40280 7.43402 7.45291 7.64665 8.04519 8.05161 14.35537 14.37537 14.37961 14.38627 14.39370 14.39999 14.40893 14.41941 14.42074 14.42526 14.43649 14.44089 14.44565 14.45291 14.46243 14.46727 14.48006 14.59226 14.66503 14.66998 14.67148 14.67646 14.68383 14.77923 14.93444 15.03728 15.04434 15.06770 15.07452 15.07850 16.00146 19.32185 19.33962 19.35417 19.36349 19.37940 19.38691 19.40366 19.42086 19.44461 19.45914 19.51319 19.55051 19.57920 19.61581 19.62027 49.99281 50.01594 50.01935 50.02635 50.03988 50.11292 66.98488 67.05942 67.06855 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 1.235409 -0.431992 -0.461884 -0.447405 -1.202686 0.706635 0.674159 0.387624 0.278333 0.403535 -0.786584 0.484591 -0.854947 0.531183 0.293807 0.309121 -0.746783 0.478789 -0.704964 0.295627 -0.737805 0.296239 -0.00000 1.2273 1.9945 0.4839 2.3913 -51.9011 -53.9371 -65.1788 4.8350 -8.2555 2.6247 5.1046 3.0686 -8.1731 4.8350 -8.2555 2.6247 97.1677 -6.8924 -1.8622 -37.9932 -25.9090 40.2855 5.3456 17.9475 3.0454 -22.2650 -1645.0096 -524.7883 -381.0862 45.1296 -26.9346 2.2826 55.0251 -56.2794 -26.8808 -386.3560 -375.6141 -149.2118 -3.5881 -11.2010 13.9531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF104 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.627728 RMSD=2.722e-09 Dipole=-0.5481193,0.1269377,-0.7540595 Quadrupole=-2.4544177,-2.7001764,5.1545941,5.4037228,2.2080426,-5.3526001 PG=C01 [X(B1F3H12O6)] 0 -0.4109176395 0.6575668236 0.5112924948 0 -0.9832204764 0.0369202963 1.6176813245 0 -0.6554265501 2.0446495179 0.5213303741 0 0.9887518754 0.4409042254 0.4941491498 0 -1.0339913778 0.0896466364 -0.722049727 0 -1.0753246333 -0.9425280495 -0.762560465 0 -0.6577172371 0.4580393797 -1.6000933432 0 0.2881881304 3.1081340533 -0.7788003622 0 -0.8621877915 -2.9659448246 2.2460624598 0 1.7483129818 -1.0504384753 1.2899089148 0 -0.1207512815 1.1147035671 -2.8899102963 0 0.2513605104 1.9649194124 -2.5556208504 0 -1.1356926237 -2.4404611354 -0.8297027539 0 -0.8606119212 -2.7998567933 0.0531454966 0 0.6327827805 0.6155770712 -3.2311358011 0 -2.0446991188 -2.7376857153 -0.965266341 0 -0.276666985 -3.3377581517 1.5742069665 0 0.5683046819 -2.8425405817 1.6751266579 0 0.7388249422 3.3705765584 -1.5978791519 0 0.2960118301 4.181252162 -1.8795199873 0 2.0640617735 -1.884425508 1.6764011461 0 2.3263880248 -1.6558502355 2.5771533293