Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 6Agua-BF3 CONF87 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3095,-.3046,1.7816;.0474,.485,-.414;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212287/Gau-15203.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212287/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF87/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF87 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.3882 1.3829 1.3907 1.5273 1.0196 1.0363 1.5328 1.469 1.726 0.9863 0.9581 0.9673 0.9957 0.9602 1.6306 0.961 0.9653 0.9838 1.713 0.9598 0.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 12 6 6 8 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 12 18 18 8 20 20 18 22 22 111.3022 111.14 106.9637 110.9862 109.1921 107.0644 114.2829 113.7466 109.1851 110.6985 108.844 107.0107 108.312 98.518 103.8885 120.2757 106.477 104.498 103.9394 113.5283 106.1793 108.5043 105.0445 111.5587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 2 10 1 4 3 2 10 1 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7253 165.4555 172.0092 170.9369 175.6965 182.1325 176.8161 174.9841 177.5769 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 14 14 16 16 9 9 12 12 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 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 22 41.6662 167.9898 -78.8873 47.4363 160.8788 -72.7975 91.241 -25.5328 -139.9992 103.2271 12.7147 -101.6874 -114.2151 131.3828 -128.3217 -10.5448 -11.6198 106.1571 67.3711 -175.9346 -38.4309 78.2634 92.4475 -154.1403 -34.0559 79.3564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 665.9280932682 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= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 41 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00090 0.00120 0.00238 0.00461 0.00581 0.00753 0.01067 0.01563 0.01761 0.02040 0.02353 0.02504 0.02559 0.03000 0.03241 0.03498 0.03676 0.04436 0.04836 0.05445 0.05688 0.06125 0.06991 0.07328 0.07629 0.08715 0.09616 0.09845 0.11566 0.11768 0.11896 0.12535 0.14562 0.14605 0.15258 0.16218 0.17441 0.18389 0.24175 0.25221 0.26999 0.33261 0.40171 0.42207 0.43719 0.46921 0.47411 0.49493 0.50336 0.51470 0.54513 0.55053 0.55379 0.55516 0.55620 0.55863 0.57069 1.25585 1.73843 -2.53238806e-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 2.64587 2.62004 2.64470 2.88847 1.90979 1.93226 2.98766 2.88115 3.27557 1.86682 1.81572 1.83883 1.87182 1.81901 3.19327 1.81987 1.83673 1.86042 3.27740 1.81749 1.81727 1.93932 1.95183 1.85856 1.94600 1.90623 1.85744 1.97742 1.97297 1.93273 1.94080 1.96827 1.86831 2.00558 1.73780 1.83235 2.21632 1.86978 1.89731 1.84306 2.10045 1.87044 1.89861 1.85072 2.12337 3.04287 3.08777 2.85866 2.98358 2.95698 3.05979 3.15238 3.09957 3.02970 3.12345 0.91735 3.13429 -1.17825 1.03869 3.00203 -1.06421 1.58723 -0.49720 -2.44509 1.75368 -0.05321 -2.15137 -2.25798 1.92704 -2.69679 -0.44187 -0.57606 1.67886 1.49955 -2.58462 -0.39553 1.80349 2.19311 -1.97682 -0.22432 1.88894 -0.00002 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00000 -0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 0.00000 0.00000 -0.00001 0.00008 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00009 0.00008 0.00007 0.00001 0.00009 0.00001 -0.00036 0.00004 -0.00005 -0.00005 0.00003 0.00007 -0.00009 0.00003 0.00001 -0.00008 0.00002 0.00019 -0.00007 -0.00003 0.00003 -0.00006 -0.00008 -0.00002 -0.00010 0.00007 -0.00003 0.00004 0.00020 0.00045 0.00022 0.00046 0.00020 0.00044 0.00008 -0.00001 0.00037 0.00028 -0.00008 -0.00000 -0.00031 -0.00024 -0.00024 -0.00014 -0.00013 -0.00004 -0.00036 -0.00036 -0.00024 -0.00024 0.00007 0.00016 0.00007 0.00015 -0.00006 0.00008 0.00000 -0.00005 0.00001 -0.00000 -0.00006 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00004 -0.00003 -0.00012 -0.00002 0.00004 -0.00008 -0.00001 0.00008 0.00006 0.00009 0.00006 -0.00010 0.00001 0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00004 -0.00005 0.00002 -0.00016 0.00013 0.00009 -0.00004 -0.00006 0.00003 -0.00004 0.00006 -0.00002 0.00009 0.00001 -0.00001 0.00013 -0.00012 0.00001 -0.00000 -0.00001 0.00011 0.00010 -0.00013 0.00016 -0.00033 -0.00004 -0.00004 -0.00011 0.00001 -0.00006 0.00002 0.00008 -0.00023 -0.00018 -0.00002 0.00008 0.00000 -0.00011 -0.00001 -0.00001 -0.00004 -0.00002 0.00011 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00023 0.00000 0.00000 -0.00002 0.00010 -0.00000 -0.00000 -0.00005 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00006 0.00008 0.00004 -0.00002 -0.00003 -0.00001 -0.00032 -0.00004 -0.00006 0.00003 0.00009 0.00016 -0.00003 -0.00008 0.00001 -0.00004 0.00002 0.00023 -0.00009 -0.00001 -0.00001 -0.00011 -0.00007 -0.00018 0.00004 0.00015 -0.00008 -0.00002 0.00024 0.00041 0.00027 0.00045 0.00028 0.00045 0.00007 0.00012 0.00024 0.00030 -0.00008 -0.00001 -0.00020 -0.00013 -0.00037 0.00001 -0.00046 -0.00007 -0.00040 -0.00047 -0.00023 -0.00030 0.00009 0.00023 -0.00016 -0.00002 2.64586 2.62012 2.64470 2.88836 1.90978 1.93225 2.98762 2.88113 3.27568 1.86682 1.81571 1.83883 1.87183 1.81901 3.19305 1.81988 1.83673 1.86040 3.27750 1.81749 1.81726 1.93927 1.95186 1.85859 1.94599 1.90625 1.85742 1.97749 1.97305 1.93276 1.94078 1.96825 1.86830 2.00527 1.73776 1.83229 2.21635 1.86987 1.89748 1.84303 2.10037 1.87045 1.89857 1.85075 2.12360 3.04278 3.08777 2.85864 2.98347 2.95691 3.05962 3.15241 3.09972 3.02962 3.12343 0.91758 3.13470 -1.17798 1.03914 3.00231 -1.06376 1.58729 -0.49708 -2.44484 1.75397 -0.05329 -2.15139 -2.25819 1.92690 -2.69716 -0.44186 -0.57652 1.67878 1.49915 -2.58509 -0.39575 1.80318 2.19321 -1.97658 -0.22448 1.88892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001178 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.249955e-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 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.4001 1.3865 1.3995 1.5285 1.0106 1.0225 1.581 1.5246 1.7334 0.9879 0.9608 0.9731 0.9905 0.9626 1.6898 0.963 0.972 0.9845 1.7343 0.9618 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 9 12 6 6 8 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 12 18 18 8 20 20 18 22 22 111.115 111.8314 106.4875 111.4973 109.2192 106.4233 113.298 113.0431 110.7372 111.1998 112.7738 107.0464 114.9115 99.5687 104.9861 126.9858 107.1302 108.7081 105.5997 120.347 107.1681 108.7823 106.0385 121.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 11 17 5 5 13 11 6 7 8 12 18 6 7 8 12 19 11 19 17 21 19 11 19 17 2 10 1 4 3 2 10 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9164 163.789 170.9466 169.4224 175.3133 180.6179 177.592 173.5889 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 14 14 16 16 9 9 12 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 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 52.5602 179.5818 -67.5089 59.5128 172.0035 -60.9748 90.9413 -28.4873 -140.0931 100.4783 -3.0488 -123.2646 -129.3729 110.4112 -154.5148 -25.3175 -33.0059 96.1914 85.9181 -148.0878 -22.662 103.3321 125.6562 -113.2633 -12.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0208746494 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:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3094,-.3046,1.7816;.0474,.485,-.4141;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; 0.000000 1.388219 0.000000 1.382865 2.287856 0.000000 1.390719 2.292117 2.285598 0.000000 1.527270 2.344546 2.373490 2.348024 0.000000 2.157076 2.512607 2.804856 3.242040 1.019619 0.000000 2.163618 3.263065 2.585656 2.730671 1.036324 1.675729 0.000000 3.361503 3.058934 3.536014 4.706057 2.919581 2.012559 3.503968 0.000000 5.307147 6.578441 5.604748 4.659219 4.805167 5.643151 4.050540 7.552669 0.000000 2.950666 3.788411 3.944665 1.906280 2.977487 3.931217 3.074758 5.788504 3.526579 0.000000 3.393527 4.634237 3.408062 3.690543 2.504731 3.013990 1.468952 4.628769 3.235042 3.711354 0.000000 3.836431 5.110989 4.025417 3.785459 3.002226 3.665639 2.045264 5.452868 2.269872 3.339951 0.995676 0.000000 3.509554 2.901777 3.331032 4.847093 3.802538 3.207774 4.448068 1.725990 8.387274 6.354205 5.567909 6.404036 0.000000 3.492045 3.190949 2.937045 4.814391 3.898119 3.434710 4.370171 2.223674 8.173571 6.416531 5.313438 6.190156 0.960960 0.000000 3.456363 4.764390 3.108244 3.748047 2.947172 3.479391 1.997753 4.879248 3.460499 4.072460 0.960220 1.572510 5.564169 5.154805 0.000000 2.893036 2.055385 2.927696 4.140564 3.452595 3.041292 4.228255 2.098694 8.041753 5.705868 5.470160 6.211883 0.965342 1.516795 5.485485 0.000000 4.755925 5.977362 5.181459 4.251521 4.056025 4.841685 3.314283 6.780445 0.958113 3.090848 2.618007 1.630643 7.730358 7.588921 3.076366 7.406764 0.000000 4.330143 5.454792 4.969161 3.652718 3.744779 4.605654 3.221671 6.601610 1.555808 2.218465 2.967069 2.104776 7.495329 7.436702 3.467075 7.067068 0.983800 0.000000 3.422905 3.327624 3.807791 4.656005 2.550016 1.532765 3.056333 0.986258 7.021400 5.428585 4.154610 4.918519 2.691100 3.122227 4.578575 2.914079 6.189751 6.032770 0.000000 3.956826 3.621178 4.551376 5.097495 3.079868 2.108332 3.705161 1.556079 7.540697 5.724077 4.869121 5.537324 3.125253 3.756843 5.388213 3.270265 6.665494 6.425757 0.959771 0.000000 3.800504 4.625767 4.787887 2.861224 3.528910 4.425225 3.489498 6.370068 3.142148 0.967254 3.914825 3.345756 7.109010 7.200148 4.402489 6.505488 2.688430 1.712978 5.886276 6.120803 0.000000 3.931952 4.556992 5.076752 3.215991 3.439992 4.194388 3.552204 6.107561 3.787158 1.528737 4.167702 3.691257 6.982756 7.192777 4.799596 6.393766 3.165697 2.249786 5.546247 5.644387 0.959092 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:-.5467,-.8784,.3077;-1.6021,-1.4553,-.3854;-.9268,-.5088,1.5849;.5546,-1.7269,.3417;-.1292,.3668,-.4719;-.9085,.9185,-.8295;.5172,.9877,.0484;-2.8826,1.2999,-.7403;4.4855,.7286,.8176;2.1778,-1.5086,-.6337;1.441,1.8224,.8277;2.3861,1.5727,.6383;-3.8669,.2553,.2184;-3.6759,.4263,1.1445;1.2902,1.6625,1.7624;-3.4112,-.5763,.0375;3.8293,.9787,.1658;3.6074,.1613,-.3346;-2.1499,1.7086,-1.2587;-2.3783,1.5906,-2.1834;2.958,-1.2136,-1.1234;2.6346,-.997,-2; 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0.000000 1.400136 0.000000 1.386467 2.298108 0.000000 1.399514 2.318710 2.302839 0.000000 1.528513 2.347658 2.377788 2.346193 0.000000 2.140008 2.560716 2.707819 3.245317 1.010618 0.000000 2.146020 3.259610 2.652981 2.620057 1.022508 1.672920 0.000000 3.341020 3.080742 3.394089 4.714329 2.967896 2.077373 3.635489 0.000000 5.567735 6.712482 6.138888 4.787027 4.995944 5.814300 4.257498 7.866245 0.000000 2.952476 3.657457 4.009796 1.794997 3.166869 4.139981 3.219155 5.938353 3.698453 0.000000 3.423202 4.689446 3.593175 3.522261 2.546228 3.079601 1.524641 4.903512 3.374399 3.771607 0.000000 3.857148 5.103957 4.234914 3.619894 3.034665 3.715688 2.097118 5.677467 2.394215 3.396795 0.990523 0.000000 3.441290 2.788884 3.250084 4.772732 3.817275 3.246446 4.588913 1.733358 8.740645 6.274108 5.905433 6.655788 0.000000 3.641851 3.234095 3.072894 4.937519 4.174854 3.688611 4.810280 2.310462 8.918220 6.574994 5.983556 6.788868 0.963035 0.000000 3.567591 4.925153 3.407366 3.614457 3.047846 3.588676 2.094582 5.219343 3.667740 4.093681 0.962579 1.570574 6.032917 5.959380 0.000000 2.730656 1.886325 2.763486 3.976420 3.359557 3.006635 4.213842 2.123518 8.196108 5.474090 5.602709 6.257774 0.971953 1.534997 5.744700 0.000000 4.772213 5.882284 5.427981 4.112811 4.089621 4.890940 3.383445 6.954972 0.960836 3.105500 2.668742 1.689808 7.871812 8.096809 3.140590 7.340233 0.000000 4.372738 5.370262 5.195360 3.535277 3.880984 4.770727 3.380373 6.830160 1.565144 2.245323 3.074272 2.211758 7.606374 7.878450 3.542628 6.979930 0.984494 0.000000 3.406620 3.397529 3.625849 4.685786 2.586816 1.581003 3.126249 0.987878 7.259020 5.686641 4.317507 5.065444 2.695553 3.226399 4.763436 2.926673 6.335747 6.291665 0.000000 4.122072 3.922562 4.510964 5.337891 3.205824 2.227345 3.781393 1.569016 7.718062 6.161171 4.963495 5.628743 3.191675 3.866166 5.517883 3.454259 6.774448 6.715727 0.961773 0.000000 3.851170 4.534408 4.911869 2.755738 3.814175 4.761531 3.743796 6.659654 3.195359 0.973065 4.065282 3.475853 7.129272 7.469639 4.472675 6.350629 2.708030 1.734326 6.306296 6.703547 0.000000 4.171721 4.591770 5.383653 3.222183 4.058473 4.914296 4.162835 6.736843 3.863442 1.545544 4.680357 4.129414 7.222155 7.671315 5.201869 6.426893 3.332215 2.384007 6.378288 6.651918 0.961656 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:-.552,-.7544,.3369;-1.4871,-1.4357,-.4518;-1.0949,-.4019,1.5629;.6306,-1.4868,.4911;-.1782,.5132,-.4311;-.9796,1.0606,-.713;.5018,1.095,.0635;-3.0517,1.2069,-.6959;4.752,.9371,.2565;2.1659,-1.6162,-.4299;1.5639,1.8946,.8097;2.4758,1.6273,.5301;-3.9179,-.1366,-.0256;-4.0829,-.081,.9215;1.5159,1.7782,1.7641;-3.2426,-.8289,-.1229;3.8765,.9593,-.1387;3.6746,.0466,-.4477;-2.3389,1.8014,-1.0341;-2.5657,2.0294,-1.9405;3.0276,-1.5066,-.8684;2.8945,-1.7666,-1.7846; 1.3036844 0.4815794 0.4163530 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= 301 301 301 301 301 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= 2.39D-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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 3.32668748e-01 6.80005235e-01 -2.12154655e-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 -0.001363260 0.001831737 0.000810593 0.007226394 0.004062500 -0.003036607 0.000234771 -0.006007194 -0.004785047 -0.006894483 0.001323854 0.005373944 -0.001571360 0.001363572 -0.002495909 -0.001015308 -0.001355198 0.003230762 0.003091819 0.001233535 0.001481660 0.002220660 -0.000240360 -0.000773848 -0.002906277 -0.001749987 0.001963819 0.005667642 -0.002896241 -0.000004238 -0.000602443 0.000839853 -0.001136513 -0.000467243 -0.000799177 -0.000818840 -0.000831026 0.001669773 -0.002688833 0.000339279 -0.003909291 -0.000432015 0.000103676 -0.003298881 -0.000373823 -0.000431067 0.000723288 0.005635533 -0.000379332 0.000813559 -0.002389067 0.000600774 0.000777270 0.002568308 -0.001269248 -0.000331272 -0.000564513 0.000695420 0.003051838 -0.001389153 -0.003642973 -0.000976644 -0.000033100 0.001193587 0.003873465 -0.000143113 0.007226394 0.002616445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.547769794913 -783.547770645481 -0.000000850567 -783.547770645159 0.000000000322 -783.547770655654 -0.000000010496 -783.547770655798 -0.000000000143 -783.547770655810 -0.000000000012 -783.547770656 6 7.811806731422e+02 -3.181224825441e+03 9.556991317758e+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) PT28930.700S Fri Sep 30 02:59:00 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 0.923874 -0.369039 -0.383611 -0.381273 -0.933764 0.542782 0.550464 0.414309 0.275131 0.297735 -0.708923 0.467919 -0.538618 0.262405 0.274513 0.286078 -0.683497 0.405108 -0.684213 0.280071 -0.545216 0.247765 -0.00000 -24.65543 -24.65358 -24.64238 -19.17715 -19.15182 -19.15023 -19.14664 -19.14419 -19.13877 -6.87279 -1.21043 -1.17038 -1.16125 -1.07763 -1.04617 -1.04168 -1.03484 -1.02970 -1.02050 -0.60368 -0.59820 -0.56809 -0.56747 -0.56254 -0.55505 -0.55176 -0.53073 -0.50961 -0.50506 -0.45443 -0.44324 -0.43603 -0.42197 -0.42021 -0.41196 -0.40984 -0.39730 -0.39340 -0.38617 -0.37549 -0.36756 -0.35425 -0.34727 -0.33976 -0.33911 -0.33431 -0.01549 0.00018 0.01687 0.02751 0.04245 0.06306 0.06694 0.09148 0.10534 0.11382 0.11958 0.12332 0.13094 0.13853 0.14185 0.14603 0.15559 0.16505 0.16643 0.17399 0.17809 0.18345 0.18925 0.20302 0.21025 0.21499 0.22102 0.23035 0.23199 0.24129 0.24801 0.25293 0.26183 0.26846 0.27214 0.28331 0.28707 0.29243 0.30048 0.30438 0.31107 0.32068 0.33248 0.34278 0.34820 0.35712 0.35859 0.37166 0.37889 0.38760 0.39390 0.43689 0.45629 0.46645 0.48355 0.48685 0.48999 0.49955 0.50492 0.52138 0.54339 0.54677 0.56074 0.57586 0.58175 0.59220 0.60595 0.62684 0.63509 0.66584 0.66790 0.75819 0.91643 0.92134 0.93504 0.94218 0.95179 0.95827 0.96318 0.97869 0.98940 1.00119 1.02519 1.03064 1.03744 1.04891 1.06397 1.06552 1.07204 1.09426 1.09596 1.17376 1.21873 1.23182 1.23438 1.26202 1.26636 1.28436 1.29286 1.30782 1.31790 1.32813 1.33654 1.35270 1.36015 1.36913 1.38362 1.38857 1.39692 1.40900 1.41997 1.43842 1.44379 1.45126 1.45611 1.46639 1.48775 1.50762 1.51962 1.56034 1.57238 1.57754 1.60294 1.60942 1.63562 1.66102 1.70406 1.71109 1.72764 1.75355 1.77387 1.79637 1.86360 1.95783 1.97592 1.98627 2.00167 2.01064 2.01474 2.02252 2.03454 2.08875 2.18232 2.24703 2.25713 2.28056 2.29357 2.30547 2.31488 2.36228 2.37903 2.40332 2.44723 2.48980 2.51030 2.55598 2.56546 2.65645 2.66925 2.68461 2.69648 2.72047 2.81009 2.84940 3.07835 3.08723 3.09610 3.10214 3.11092 3.13750 3.15918 3.16891 3.18570 3.21284 3.23135 3.25480 3.27991 3.28397 3.28812 3.30141 3.30510 3.42760 3.62022 3.65813 3.68021 3.70998 3.71978 3.76446 3.77191 3.79454 3.80691 3.81946 3.82918 3.83200 3.86392 3.87187 3.87938 3.88714 3.88795 3.89872 3.92754 3.96753 3.97661 4.08193 4.24691 4.27031 4.38479 4.63873 4.66167 4.94211 4.96280 4.96861 4.98408 4.99074 5.07653 5.31925 5.35457 5.36651 5.37069 5.37279 5.50368 5.60079 5.63262 5.63538 5.63695 5.66577 5.76375 6.31279 6.31784 6.37887 6.38407 6.41653 6.44589 6.50462 6.59161 6.69030 14.54410 49.85185 49.85725 49.87264 49.88603 49.90859 49.94029 66.82645 66.83246 66.84826 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 0.861037 -0.370721 -0.342229 -0.363943 -0.855541 0.521508 0.551577 0.412218 0.283860 0.306489 -0.704878 0.454447 -0.561787 0.263134 0.277230 0.291671 -0.698762 0.411471 -0.688553 0.285968 -0.606157 0.271962 -0.00000 4.84423198e-01 5.97248257e-01 -3.29579710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2313 1.5181 -0.8377 2.1266 -49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730 6.6055 -10.4236 3.8180 -2.4908 1.9060 2.8730 52.3043 -14.5549 -11.7480 -8.1668 14.5747 24.6578 -0.3116 8.9557 -7.2372 27.1430 -1836.2844 -682.1688 -222.3458 39.1186 -15.9729 -6.9375 -2.5294 16.9604 12.0116 -477.5468 -311.3339 -106.1251 16.8303 12.8106 -40.2094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5477707 6.482E-9 1.094E-5 1.019259,2.9259177,-3.9451767,1.9780244,-6.2073823,1.0443145 C01 [X(B1F3H12O6)] -0.6971462 0.3172967 -0.3366066 0.000021208 0.000053535 0.000007049 -0.000019441 -0.000016408 -0.000003700 0.000010375 -0.000030556 -0.000017064 -0.000007969 -0.000004931 0.000000284 -0.000006195 -0.000015953 0.000010852 0.000000461 0.000005586 -0.000002288 0.000009042 0.000016904 0.000003553 -0.000009750 0.000008071 -0.000002229 -0.000003399 0.000001962 -0.000003124 0.000009430 -0.000003108 0.000004902 -0.000009752 -0.000003349 -0.000011737 -0.000003424 0.000007900 0.000004301 0.000018424 -0.000003548 -0.000001088 -0.000001937 -0.000003481 -0.000000689 0.000001833 -0.000002086 0.000001388 -0.000008869 -0.000000656 0.000002801 0.000009285 -0.000007724 0.000002622 -0.000005158 0.000000056 -0.000004202 0.000004317 -0.000010192 0.000003214 -0.000002083 0.000004522 0.000003534 -0.000009625 0.000003284 -0.000002886 0.000003227 0.000000173 0.000004506 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:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 6Agua-BF3 CONF87 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; Optimization 6Agua-BF3 CONF87 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF87/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 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.4001 1.3865 1.3995 1.5285 1.0106 1.0225 1.581 1.5246 1.7334 0.9879 0.9608 0.9731 0.9905 0.9626 1.6898 0.963 0.972 0.9845 1.7343 0.9618 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 14 9 9 12 6 6 8 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 12 18 18 8 20 20 18 22 22 111.115 111.8314 106.4875 111.4973 109.2192 106.4233 113.298 113.0431 110.7372 111.1998 112.7738 107.0464 114.9115 99.5687 104.9861 126.9858 107.1302 108.7081 105.5997 120.347 107.1681 108.7823 106.0385 121.6602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 2 10 1 4 3 2 10 1 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9164 163.789 170.9466 169.4224 175.3133 180.6179 177.592 173.5889 178.9606 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 14 14 16 16 9 9 12 12 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 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 22 52.5602 179.5818 -67.5089 59.5128 172.0035 -60.9748 90.9413 -28.4873 -140.0931 100.4783 -3.0488 -123.2646 -129.3729 110.4112 -154.5148 -25.3175 -33.0059 96.1914 85.9181 -148.0878 -22.662 103.3321 125.6562 -113.2633 -12.8523 108.2283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00058 0.00091 0.00161 0.00200 0.00428 0.00432 0.00649 0.00787 0.00837 0.01259 0.01324 0.01497 0.01571 0.01753 0.01957 0.02112 0.02225 0.02350 0.02540 0.02741 0.02842 0.02881 0.03179 0.03469 0.03686 0.03914 0.04886 0.05516 0.05677 0.06522 0.07264 0.07934 0.08334 0.09623 0.10266 0.10466 0.12198 0.12985 0.13859 0.18870 0.21039 0.29668 0.30631 0.34822 0.36941 0.38319 0.40576 0.44024 0.45262 0.46541 0.48898 0.49539 0.53734 0.53827 0.54114 0.54205 0.54451 0.93296 1.72605 Angle between quadratic step and forces= 78.75 degrees. 1 2 3 0.00109288 0.00000119 0.00000000 0.00000075 0.00000015 0.00000015 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 2.64587 2.62004 2.64470 2.88847 1.90979 1.93226 2.98766 2.88115 3.27557 1.86682 1.81572 1.83883 1.87182 1.81901 3.19327 1.81987 1.83673 1.86042 3.27740 1.81749 1.81727 1.93932 1.95183 1.85856 1.94600 1.90623 1.85744 1.97742 1.97297 1.93273 1.94080 1.96827 1.86831 2.00558 1.73780 1.83235 2.21632 1.86978 1.89731 1.84306 2.10045 1.87044 1.89861 1.85072 2.12337 3.04287 3.08777 2.85866 2.98358 2.95698 3.05979 3.15238 3.09957 3.02970 3.12345 0.91735 3.13429 -1.17825 1.03869 3.00203 -1.06421 1.58723 -0.49720 -2.44509 1.75368 -0.05321 -2.15137 -2.25798 1.92704 -2.69679 -0.44187 -0.57606 1.67886 1.49955 -2.58462 -0.39553 1.80349 2.19311 -1.97682 -0.22432 1.88894 -0.00002 0.00004 0.00000 -0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00019 0.00001 -0.00006 0.00002 -0.00006 -0.00010 0.00030 0.00062 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00024 0.00003 -0.00001 -0.00004 0.00028 0.00001 0.00000 -0.00009 0.00012 0.00004 -0.00002 -0.00001 -0.00005 -0.00016 0.00020 0.00003 -0.00050 -0.00025 -0.00009 -0.00122 -0.00029 -0.00024 0.00055 0.00012 0.00055 0.00008 -0.00014 0.00003 -0.00011 0.00001 0.00053 -0.00031 0.00007 -0.00014 -0.00001 -0.00025 -0.00019 0.00001 0.00044 0.00006 0.00013 0.00119 0.00127 0.00127 0.00135 0.00133 0.00141 0.00004 0.00065 -0.00000 0.00061 -0.00022 -0.00016 -0.00032 -0.00027 -0.00155 -0.00002 -0.00226 -0.00073 -0.00173 -0.00177 -0.00098 -0.00102 0.00099 0.00124 -0.00033 -0.00008 -0.00015 0.00019 0.00001 -0.00006 0.00002 -0.00006 -0.00010 0.00030 0.00062 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00024 0.00003 -0.00001 -0.00004 0.00028 0.00001 0.00000 -0.00009 0.00012 0.00004 -0.00002 -0.00001 -0.00005 -0.00016 0.00020 0.00003 -0.00050 -0.00025 -0.00009 -0.00122 -0.00029 -0.00024 0.00055 0.00012 0.00055 0.00008 -0.00014 0.00003 -0.00011 0.00001 0.00053 -0.00031 0.00007 -0.00014 -0.00001 -0.00025 -0.00019 0.00001 0.00044 0.00006 0.00013 0.00119 0.00127 0.00127 0.00135 0.00133 0.00141 0.00004 0.00065 -0.00000 0.00061 -0.00022 -0.00016 -0.00032 -0.00027 -0.00155 -0.00002 -0.00226 -0.00073 -0.00173 -0.00177 -0.00098 -0.00102 0.00099 0.00124 -0.00033 -0.00008 2.64573 2.62023 2.64471 2.88841 1.90981 1.93220 2.98756 2.88145 3.27619 1.86679 1.81571 1.83883 1.87182 1.81902 3.19304 1.81990 1.83672 1.86039 3.27768 1.81749 1.81727 1.93924 1.95195 1.85860 1.94598 1.90622 1.85739 1.97727 1.97317 1.93276 1.94030 1.96802 1.86823 2.00436 1.73751 1.83211 2.21687 1.86990 1.89787 1.84314 2.10031 1.87046 1.89850 1.85074 2.12390 3.04256 3.08784 2.85852 2.98357 2.95673 3.05960 3.15239 3.10001 3.02975 3.12358 0.91854 3.13556 -1.17698 1.04004 3.00336 -1.06280 1.58727 -0.49654 -2.44509 1.75429 -0.05343 -2.15153 -2.25831 1.92677 -2.69834 -0.44189 -0.57832 1.67813 1.49782 -2.58639 -0.39651 1.80246 2.19411 -1.97557 -0.22464 1.88886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003834 0.001093 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.290304e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.8174947429 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) -0.0202448757 0.000000 1.400136 0.000000 1.386467 2.298108 0.000000 1.399514 2.318710 2.302839 0.000000 1.528513 2.347658 2.377788 2.346193 0.000000 2.140008 2.560716 2.707819 3.245317 1.010618 0.000000 2.146020 3.259610 2.652981 2.620057 1.022508 1.672920 0.000000 3.341020 3.080742 3.394089 4.714329 2.967896 2.077373 3.635489 0.000000 5.567735 6.712482 6.138888 4.787027 4.995944 5.814300 4.257498 7.866245 0.000000 2.952476 3.657457 4.009796 1.794997 3.166869 4.139981 3.219155 5.938353 3.698453 0.000000 3.423202 4.689446 3.593175 3.522261 2.546228 3.079601 1.524641 4.903512 3.374399 3.771607 0.000000 3.857148 5.103957 4.234914 3.619894 3.034665 3.715688 2.097118 5.677467 2.394215 3.396795 0.990523 0.000000 3.441290 2.788884 3.250084 4.772732 3.817275 3.246446 4.588913 1.733358 8.740645 6.274108 5.905433 6.655788 0.000000 3.641851 3.234095 3.072894 4.937519 4.174854 3.688611 4.810280 2.310462 8.918220 6.574994 5.983556 6.788868 0.963035 0.000000 3.567591 4.925153 3.407366 3.614457 3.047846 3.588676 2.094582 5.219343 3.667740 4.093681 0.962579 1.570574 6.032917 5.959380 0.000000 2.730656 1.886325 2.763486 3.976420 3.359557 3.006635 4.213842 2.123518 8.196108 5.474090 5.602709 6.257774 0.971953 1.534997 5.744700 0.000000 4.772213 5.882284 5.427981 4.112811 4.089621 4.890940 3.383445 6.954972 0.960836 3.105500 2.668742 1.689808 7.871812 8.096809 3.140590 7.340233 0.000000 4.372738 5.370262 5.195360 3.535277 3.880984 4.770727 3.380373 6.830160 1.565144 2.245323 3.074272 2.211758 7.606374 7.878450 3.542628 6.979930 0.984494 0.000000 3.406620 3.397529 3.625849 4.685786 2.586816 1.581003 3.126249 0.987878 7.259020 5.686641 4.317507 5.065444 2.695553 3.226399 4.763436 2.926673 6.335747 6.291665 0.000000 4.122072 3.922562 4.510964 5.337891 3.205824 2.227345 3.781393 1.569016 7.718062 6.161171 4.963495 5.628743 3.191675 3.866166 5.517883 3.454259 6.774448 6.715727 0.961773 0.000000 3.851170 4.534408 4.911869 2.755738 3.814175 4.761531 3.743796 6.659654 3.195359 0.973065 4.065282 3.475853 7.129272 7.469639 4.472675 6.350629 2.708030 1.734326 6.306296 6.703547 0.000000 4.171721 4.591770 5.383653 3.222183 4.058473 4.914296 4.162835 6.736843 3.863442 1.545544 4.680357 4.129414 7.222155 7.671315 5.201869 6.426893 3.332215 2.384007 6.378288 6.651918 0.961656 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:-.552,-.7544,.3369;-1.4871,-1.4357,-.4518;-1.0949,-.4019,1.5629;.6306,-1.4868,.4911;-.1782,.5132,-.4311;-.9796,1.0606,-.713;.5018,1.095,.0635;-3.0517,1.2069,-.6959;4.752,.9371,.2565;2.1659,-1.6162,-.4299;1.5639,1.8946,.8097;2.4758,1.6273,.5301;-3.9179,-.1366,-.0256;-4.0829,-.081,.9215;1.5159,1.7782,1.7641;-3.2426,-.8289,-.1229;3.8765,.9593,-.1387;3.6746,.0466,-.4477;-2.3389,1.8014,-1.0341;-2.5657,2.0294,-1.9405;3.0276,-1.5066,-.8684;2.8945,-1.7666,-1.7846; 1.3036844 0.4815794 0.4163530 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= 2.39D-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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547770655810 -783.547770656 1 7.811806764633e+02 -3.181224840107e+03 9.556991431206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 9.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.18D+00 1.81D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.57D-02 2.35D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.77D-05 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.76D-07 4.75D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.50D-10 1.19D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-13 3.27D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.636 0.464 63.442 0.239 0.876 60.318 81.188 0.152 73.306 0.351 1.396 76.781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5583.500S Fri Sep 30 03:11:01 2022 -24.65543 -24.65358 -24.64238 -19.17715 -19.15182 -19.15023 -19.14664 -19.14419 -19.13877 -6.87279 -1.21043 -1.17038 -1.16125 -1.07763 -1.04617 -1.04168 -1.03484 -1.02970 -1.02050 -0.60368 -0.59820 -0.56809 -0.56747 -0.56254 -0.55505 -0.55176 -0.53073 -0.50961 -0.50506 -0.45443 -0.44324 -0.43603 -0.42197 -0.42021 -0.41196 -0.40984 -0.39730 -0.39341 -0.38617 -0.37549 -0.36756 -0.35425 -0.34727 -0.33976 -0.33911 -0.33431 -0.01549 0.00018 0.01687 0.02751 0.04245 0.06306 0.06694 0.09148 0.10534 0.11382 0.11958 0.12332 0.13094 0.13853 0.14185 0.14603 0.15559 0.16505 0.16643 0.17399 0.17809 0.18345 0.18925 0.20302 0.21025 0.21499 0.22102 0.23035 0.23199 0.24129 0.24801 0.25293 0.26183 0.26846 0.27214 0.28331 0.28707 0.29243 0.30048 0.30438 0.31107 0.32068 0.33248 0.34278 0.34820 0.35712 0.35859 0.37166 0.37889 0.38760 0.39390 0.43689 0.45629 0.46645 0.48355 0.48685 0.48999 0.49955 0.50492 0.52138 0.54339 0.54677 0.56074 0.57586 0.58175 0.59220 0.60595 0.62684 0.63509 0.66584 0.66790 0.75819 0.91643 0.92134 0.93504 0.94218 0.95179 0.95827 0.96318 0.97869 0.98940 1.00119 1.02519 1.03064 1.03744 1.04891 1.06397 1.06552 1.07204 1.09426 1.09596 1.17376 1.21873 1.23182 1.23438 1.26202 1.26636 1.28436 1.29286 1.30782 1.31790 1.32813 1.33654 1.35270 1.36015 1.36913 1.38362 1.38857 1.39692 1.40900 1.41997 1.43842 1.44379 1.45126 1.45611 1.46639 1.48775 1.50762 1.51962 1.56034 1.57238 1.57754 1.60294 1.60942 1.63562 1.66102 1.70406 1.71109 1.72764 1.75355 1.77387 1.79637 1.86360 1.95783 1.97592 1.98627 2.00167 2.01064 2.01474 2.02252 2.03454 2.08875 2.18232 2.24703 2.25713 2.28056 2.29357 2.30547 2.31488 2.36228 2.37903 2.40332 2.44723 2.48980 2.51030 2.55598 2.56546 2.65645 2.66925 2.68461 2.69648 2.72047 2.81009 2.84940 3.07835 3.08723 3.09610 3.10214 3.11092 3.13750 3.15918 3.16891 3.18570 3.21284 3.23135 3.25480 3.27991 3.28397 3.28812 3.30141 3.30510 3.42760 3.62022 3.65813 3.68021 3.70998 3.71978 3.76446 3.77191 3.79454 3.80691 3.81946 3.82918 3.83200 3.86392 3.87187 3.87938 3.88714 3.88795 3.89872 3.92754 3.96753 3.97661 4.08193 4.24691 4.27031 4.38479 4.63873 4.66167 4.94211 4.96280 4.96861 4.98408 4.99074 5.07653 5.31925 5.35457 5.36651 5.37069 5.37279 5.50368 5.60079 5.63262 5.63538 5.63695 5.66577 5.76375 6.31279 6.31784 6.37887 6.38407 6.41653 6.44589 6.50462 6.59161 6.69030 14.54410 49.85185 49.85725 49.87264 49.88603 49.90859 49.94029 66.82645 66.83246 66.84826 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 0.861036 -0.370721 -0.342229 -0.363943 -0.855541 0.521508 0.551577 0.412218 0.283860 0.306489 -0.704878 0.454447 -0.561787 0.263134 0.277230 0.291671 -0.698762 0.411471 -0.688553 0.285968 -0.606157 0.271962 -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 0.861036 -0.370721 -0.342229 -0.363943 0.217544 0.026800 -0.006983 -0.003431 0.009633 -0.027706 -0.00000 4.84423113e-01 5.97248331e-01 -3.29579608e-01 7.56362701e+01 4.64439094e-01 6.34421852e+01 2.39265947e-01 8.75686169e-01 6.03176669e+01 -2.7922 -0.8317 -0.0014 -0.0006 -0.0005 2.5523 14.2727 26.0460 35.7516 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 14.2548 26.0438 35.7494 37.0085 55.6727 69.4549 78.5696 97.2274 158.0407 178.7856 196.0110 223.9575 230.7670 239.8701 256.3398 265.6278 272.7668 297.3859 301.7305 339.4683 350.1228 366.8249 377.2226 403.5623 465.2149 489.8166 495.8215 509.8638 540.0881 553.0339 618.1462 624.3115 735.7319 802.0079 894.0449 925.0116 928.7451 988.3203 1070.6143 1101.3595 1237.5112 1344.2298 1632.8401 1641.4973 1648.1727 1657.4554 1673.8722 1727.9249 2742.1149 2965.4429 3322.6691 3380.7587 3444.7225 3675.9010 3699.1778 3869.7562 3872.6941 3881.3922 3888.5762 3893.6251 6.7770 5.6307 5.5602 5.2210 6.1856 5.5525 5.9417 7.8221 5.4794 5.0958 1.1538 2.0587 2.3060 3.1695 1.3012 4.8122 4.6389 1.3570 3.5511 1.2381 1.7602 1.1550 1.9484 4.7412 1.1722 2.8249 3.6808 6.8057 1.2778 1.4090 1.1109 1.1006 11.8693 1.0565 1.0760 8.5299 1.0819 1.2225 2.9428 4.8906 1.2173 1.2096 1.0822 1.0826 1.0774 1.0732 1.0739 1.0616 1.0964 1.0646 1.0654 1.0641 1.0629 1.0567 1.0556 1.0667 1.0716 1.0671 1.0711 1.0676 0.0008 0.0023 0.0042 0.0042 0.0113 0.0158 0.0216 0.0436 0.0806 0.0960 0.0261 0.0608 0.0724 0.1074 0.0504 0.2001 0.2034 0.0707 0.1905 0.0841 0.1271 0.0916 0.1634 0.4549 0.1495 0.3993 0.5331 1.0424 0.2196 0.2539 0.2501 0.2528 3.7854 0.4004 0.5067 4.3002 0.5498 0.7036 1.9874 3.4952 1.0983 1.2877 1.7000 1.7187 1.7244 1.7370 1.7728 1.8675 4.8570 5.5161 6.9303 7.1657 7.4311 8.4124 8.5103 9.4112 9.4695 9.4720 9.5427 9.5362 0.4550 2.5180 0.2358 7.2903 4.9268 3.4357 1.6987 0.9887 6.3874 37.4034 90.0784 15.0814 93.4609 26.4518 149.8956 28.2397 16.6661 88.6289 42.2168 124.6808 27.5298 41.4302 48.3482 68.0597 76.4980 30.6141 14.8156 13.7669 22.1374 116.1558 154.9546 237.7465 6.5961 137.2108 90.5434 433.4691 169.3614 115.4637 290.2443 226.6520 356.5865 85.4606 84.0992 72.2088 82.1552 14.8998 31.1729 36.8942 2773.9664 1289.0194 976.9765 794.9540 864.7779 525.1754 220.4363 69.6270 116.5542 74.7096 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0.1493734 0.2922005 0.1379055 0.366212 0.1509159 0.2964379 0.14302 0.4646966 -0.8744433 0.138739 0.0478439 0.1176706 -0.5331878 0.1009931 0.1114759 0.1320519 -0.9348681 0.2562362 -0.0617092 0.0446413 -0.0132675 0.2459014 0.021578 0.0124363 0.0101213 0.3385034 -0.7286863 0.0828744 -0.0413195 0.0902152 -0.5426207 -0.1014807 -0.0632875 -0.1055576 -0.8039739 0.243348 -0.0820864 -0.0272722 -0.0431941 0.239759 0.003306 -0.0114521 0.0158129 0.3580903 73.6587695|0.4248839|60.3760714|-4.5380762|0.8734915|65.3612813 0.000021212 0.000053503 0.000007040 -0.000019402 -0.000016381 -0.000003692 0.000010379 -0.000030572 -0.000017074 -0.000007987 -0.000004940 0.000000318 -0.000006225 -0.000015914 0.000010873 0.000000491 0.000005594 -0.000002337 0.000009010 0.000016877 0.000003542 -0.000009768 0.000008079 -0.000002236 -0.000003424 0.000001947 -0.000003107 0.000009420 -0.000003104 0.000004904 -0.000009759 -0.000003331 -0.000011713 -0.000003403 0.000007888 0.000004279 0.000018433 -0.000003529 -0.000001104 -0.000001937 -0.000003508 -0.000000693 0.000001832 -0.000002087 0.000001389 -0.000008878 -0.000000647 0.000002821 0.000009304 -0.000007702 0.000002609 -0.000005151 0.000000054 -0.000004200 0.000004325 -0.000010186 0.000003227 -0.000002083 0.000004505 0.000003537 -0.000009620 0.000003270 -0.000002890 0.000003231 0.000000182 0.000004506 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:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF87 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.8174947429 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) -0.0202448757 0.000000 1.400136 0.000000 1.386467 2.298108 0.000000 1.399514 2.318710 2.302839 0.000000 1.528513 2.347658 2.377788 2.346193 0.000000 2.140008 2.560716 2.707819 3.245317 1.010618 0.000000 2.146020 3.259610 2.652981 2.620057 1.022508 1.672920 0.000000 3.341020 3.080742 3.394089 4.714329 2.967896 2.077373 3.635489 0.000000 5.567735 6.712482 6.138888 4.787027 4.995944 5.814300 4.257498 7.866245 0.000000 2.952476 3.657457 4.009796 1.794997 3.166869 4.139981 3.219155 5.938353 3.698453 0.000000 3.423202 4.689446 3.593175 3.522261 2.546228 3.079601 1.524641 4.903512 3.374399 3.771607 0.000000 3.857148 5.103957 4.234914 3.619894 3.034665 3.715688 2.097118 5.677467 2.394215 3.396795 0.990523 0.000000 3.441290 2.788884 3.250084 4.772732 3.817275 3.246446 4.588913 1.733358 8.740645 6.274108 5.905433 6.655788 0.000000 3.641851 3.234095 3.072894 4.937519 4.174854 3.688611 4.810280 2.310462 8.918220 6.574994 5.983556 6.788868 0.963035 0.000000 3.567591 4.925153 3.407366 3.614457 3.047846 3.588676 2.094582 5.219343 3.667740 4.093681 0.962579 1.570574 6.032917 5.959380 0.000000 2.730656 1.886325 2.763486 3.976420 3.359557 3.006635 4.213842 2.123518 8.196108 5.474090 5.602709 6.257774 0.971953 1.534997 5.744700 0.000000 4.772213 5.882284 5.427981 4.112811 4.089621 4.890940 3.383445 6.954972 0.960836 3.105500 2.668742 1.689808 7.871812 8.096809 3.140590 7.340233 0.000000 4.372738 5.370262 5.195360 3.535277 3.880984 4.770727 3.380373 6.830160 1.565144 2.245323 3.074272 2.211758 7.606374 7.878450 3.542628 6.979930 0.984494 0.000000 3.406620 3.397529 3.625849 4.685786 2.586816 1.581003 3.126249 0.987878 7.259020 5.686641 4.317507 5.065444 2.695553 3.226399 4.763436 2.926673 6.335747 6.291665 0.000000 4.122072 3.922562 4.510964 5.337891 3.205824 2.227345 3.781393 1.569016 7.718062 6.161171 4.963495 5.628743 3.191675 3.866166 5.517883 3.454259 6.774448 6.715727 0.961773 0.000000 3.851170 4.534408 4.911869 2.755738 3.814175 4.761531 3.743796 6.659654 3.195359 0.973065 4.065282 3.475853 7.129272 7.469639 4.472675 6.350629 2.708030 1.734326 6.306296 6.703547 0.000000 4.171721 4.591770 5.383653 3.222183 4.058473 4.914296 4.162835 6.736843 3.863442 1.545544 4.680357 4.129414 7.222155 7.671315 5.201869 6.426893 3.332215 2.384007 6.378288 6.651918 0.961656 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:-.552,-.7544,.3369;-1.4871,-1.4357,-.4518;-1.0949,-.4019,1.5629;.6306,-1.4868,.4911;-.1782,.5132,-.4311;-.9796,1.0606,-.713;.5018,1.095,.0635;-3.0517,1.2069,-.6959;4.752,.9371,.2565;2.1659,-1.6162,-.4299;1.5639,1.8946,.8097;2.4758,1.6273,.5301;-3.9179,-.1366,-.0256;-4.0829,-.081,.9215;1.5159,1.7782,1.7641;-3.2426,-.8289,-.1229;3.8765,.9593,-.1387;3.6746,.0466,-.4477;-2.3389,1.8014,-1.0341;-2.5657,2.0294,-1.9405;3.0276,-1.5066,-.8684;2.8945,-1.7666,-1.7846; 1.3036844 0.4815794 0.4163530 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= 2.39D-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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547770655836 -783.547770656 1 7.811806725432e+02 -3.181224839962e+03 9.556991468959e+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. PT75.700S Fri Sep 30 03:11:11 2022 -24.65543 -24.65358 -24.64238 -19.17715 -19.15182 -19.15023 -19.14664 -19.14419 -19.13877 -6.87279 -1.21043 -1.17038 -1.16125 -1.07763 -1.04617 -1.04168 -1.03484 -1.02970 -1.02050 -0.60368 -0.59820 -0.56809 -0.56747 -0.56254 -0.55505 -0.55176 -0.53073 -0.50961 -0.50506 -0.45443 -0.44324 -0.43603 -0.42197 -0.42021 -0.41196 -0.40984 -0.39730 -0.39340 -0.38617 -0.37549 -0.36756 -0.35425 -0.34727 -0.33976 -0.33911 -0.33431 -0.01549 0.00018 0.01687 0.02751 0.04245 0.06306 0.06694 0.09148 0.10534 0.11382 0.11958 0.12332 0.13094 0.13853 0.14185 0.14603 0.15559 0.16505 0.16643 0.17399 0.17809 0.18345 0.18925 0.20302 0.21025 0.21499 0.22102 0.23035 0.23199 0.24129 0.24801 0.25293 0.26183 0.26846 0.27214 0.28331 0.28707 0.29243 0.30048 0.30438 0.31107 0.32068 0.33248 0.34278 0.34820 0.35712 0.35859 0.37166 0.37889 0.38760 0.39390 0.43689 0.45629 0.46645 0.48355 0.48685 0.48999 0.49955 0.50492 0.52138 0.54339 0.54677 0.56074 0.57586 0.58175 0.59220 0.60595 0.62684 0.63509 0.66584 0.66790 0.75819 0.91643 0.92134 0.93504 0.94218 0.95179 0.95827 0.96318 0.97869 0.98940 1.00119 1.02519 1.03064 1.03744 1.04891 1.06397 1.06552 1.07204 1.09426 1.09596 1.17376 1.21873 1.23182 1.23438 1.26202 1.26636 1.28436 1.29286 1.30782 1.31790 1.32813 1.33654 1.35270 1.36015 1.36913 1.38362 1.38857 1.39692 1.40900 1.41997 1.43842 1.44379 1.45126 1.45611 1.46639 1.48775 1.50762 1.51962 1.56034 1.57238 1.57754 1.60294 1.60942 1.63562 1.66102 1.70406 1.71109 1.72764 1.75355 1.77387 1.79637 1.86360 1.95783 1.97592 1.98627 2.00167 2.01064 2.01474 2.02252 2.03454 2.08875 2.18232 2.24703 2.25713 2.28056 2.29357 2.30547 2.31488 2.36228 2.37903 2.40332 2.44723 2.48980 2.51030 2.55598 2.56546 2.65645 2.66925 2.68461 2.69648 2.72047 2.81009 2.84940 3.07835 3.08723 3.09610 3.10214 3.11092 3.13750 3.15918 3.16891 3.18570 3.21284 3.23135 3.25480 3.27991 3.28397 3.28812 3.30141 3.30510 3.42760 3.62022 3.65813 3.68021 3.70998 3.71978 3.76446 3.77191 3.79454 3.80691 3.81946 3.82918 3.83200 3.86392 3.87187 3.87938 3.88714 3.88795 3.89872 3.92754 3.96753 3.97661 4.08193 4.24691 4.27031 4.38479 4.63873 4.66167 4.94211 4.96280 4.96861 4.98408 4.99074 5.07653 5.31925 5.35457 5.36651 5.37069 5.37279 5.50368 5.60079 5.63262 5.63538 5.63695 5.66577 5.76375 6.31279 6.31784 6.37887 6.38407 6.41653 6.44589 6.50462 6.59161 6.69030 14.54410 49.85185 49.85725 49.87264 49.88603 49.90859 49.94029 66.82645 66.83246 66.84826 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 0.861036 -0.370721 -0.342229 -0.363943 -0.855541 0.521508 0.551577 0.412218 0.283860 0.306489 -0.704878 0.454448 -0.561787 0.263134 0.277230 0.291671 -0.698762 0.411471 -0.688554 0.285968 -0.606157 0.271962 -0.00000 1.2313 1.5181 -0.8377 2.1266 -49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730 6.6055 -10.4236 3.8180 -2.4908 1.9060 2.8730 52.3043 -14.5549 -11.7480 -8.1668 14.5747 24.6578 -0.3116 8.9557 -7.2372 27.1430 -1836.2844 -682.1688 -222.3458 39.1186 -15.9728 -6.9375 -2.5294 16.9604 12.0116 -477.5468 -311.3339 -106.1251 16.8303 12.8106 -40.2094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5477707 RMSD=1.757e-09 Dipole=-0.697146,0.317297,-0.3366065 Quadrupole=1.0192599,2.9259177,-3.9451775,1.9780253,-6.2073827,1.0443136 PG=C01 [X(B1F3H12O6)] 0 0.9017543414 -0.3070826382 0.3962394007 0 2.0410580093 0.4883019884 0.5686681499 0 1.2348739179 -1.553268611 -0.1120360669 0 0.159878746 -0.416741628 1.5778631732 0 0.0102918056 0.4238016471 -0.60748148 0 0.4905922959 0.6736130503 -1.4608597993 0 -0.8560699365 -0.0787162754 -0.8134309368 0 2.2888384841 0.6168667985 -2.499400803 0 -4.6068681011 -0.1950222065 1.1976083766 0 -1.1629439947 0.5337577298 2.331988705 0 -2.1614847027 -0.8336333144 -1.038201282 0 -2.8637790623 -0.5299173847 -0.409173833 0 3.6561584642 -0.0220744601 -1.6469219794 0 3.7799015518 -0.9731977069 -1.7334643802 0 -2.0675602365 -1.7841418128 -0.9187402896 0 3.3527850514 0.1097780679 -0.7329893432 0 -3.8295995453 0.1844711914 0.7792250261 0 -3.2479331088 0.5206784286 1.4988482011 0 1.3876342893 0.946723223 -2.7337689949 0 1.4917367783 1.8409954836 -3.0720680048 0 -1.9854043351 0.9826353357 2.5945227798 0 -1.7515584448 1.9047487367 2.7352540889 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF87 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.8174947429 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) -0.0202448757 0.000000 1.400136 0.000000 1.386467 2.298108 0.000000 1.399514 2.318710 2.302839 0.000000 1.528513 2.347658 2.377788 2.346193 0.000000 2.140008 2.560716 2.707819 3.245317 1.010618 0.000000 2.146020 3.259610 2.652981 2.620057 1.022508 1.672920 0.000000 3.341020 3.080742 3.394089 4.714329 2.967896 2.077373 3.635489 0.000000 5.567735 6.712482 6.138888 4.787027 4.995944 5.814300 4.257498 7.866245 0.000000 2.952476 3.657457 4.009796 1.794997 3.166869 4.139981 3.219155 5.938353 3.698453 0.000000 3.423202 4.689446 3.593175 3.522261 2.546228 3.079601 1.524641 4.903512 3.374399 3.771607 0.000000 3.857148 5.103957 4.234914 3.619894 3.034665 3.715688 2.097118 5.677467 2.394215 3.396795 0.990523 0.000000 3.441290 2.788884 3.250084 4.772732 3.817275 3.246446 4.588913 1.733358 8.740645 6.274108 5.905433 6.655788 0.000000 3.641851 3.234095 3.072894 4.937519 4.174854 3.688611 4.810280 2.310462 8.918220 6.574994 5.983556 6.788868 0.963035 0.000000 3.567591 4.925153 3.407366 3.614457 3.047846 3.588676 2.094582 5.219343 3.667740 4.093681 0.962579 1.570574 6.032917 5.959380 0.000000 2.730656 1.886325 2.763486 3.976420 3.359557 3.006635 4.213842 2.123518 8.196108 5.474090 5.602709 6.257774 0.971953 1.534997 5.744700 0.000000 4.772213 5.882284 5.427981 4.112811 4.089621 4.890940 3.383445 6.954972 0.960836 3.105500 2.668742 1.689808 7.871812 8.096809 3.140590 7.340233 0.000000 4.372738 5.370262 5.195360 3.535277 3.880984 4.770727 3.380373 6.830160 1.565144 2.245323 3.074272 2.211758 7.606374 7.878450 3.542628 6.979930 0.984494 0.000000 3.406620 3.397529 3.625849 4.685786 2.586816 1.581003 3.126249 0.987878 7.259020 5.686641 4.317507 5.065444 2.695553 3.226399 4.763436 2.926673 6.335747 6.291665 0.000000 4.122072 3.922562 4.510964 5.337891 3.205824 2.227345 3.781393 1.569016 7.718062 6.161171 4.963495 5.628743 3.191675 3.866166 5.517883 3.454259 6.774448 6.715727 0.961773 0.000000 3.851170 4.534408 4.911869 2.755738 3.814175 4.761531 3.743796 6.659654 3.195359 0.973065 4.065282 3.475853 7.129272 7.469639 4.472675 6.350629 2.708030 1.734326 6.306296 6.703547 0.000000 4.171721 4.591770 5.383653 3.222183 4.058473 4.914296 4.162835 6.736843 3.863442 1.545544 4.680357 4.129414 7.222155 7.671315 5.201869 6.426893 3.332215 2.384007 6.378288 6.651918 0.961656 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:-.552,-.7544,.3369;-1.4871,-1.4357,-.4518;-1.0949,-.4019,1.5629;.6306,-1.4868,.4911;-.1782,.5132,-.4311;-.9796,1.0606,-.713;.5018,1.095,.0635;-3.0517,1.2069,-.6959;4.752,.9371,.2565;2.1659,-1.6162,-.4299;1.5639,1.8946,.8097;2.4758,1.6273,.5301;-3.9179,-.1366,-.0256;-4.0829,-.081,.9215;1.5159,1.7782,1.7641;-3.2426,-.8289,-.1229;3.8765,.9593,-.1387;3.6746,.0466,-.4477;-2.3389,1.8014,-1.0341;-2.5657,2.0294,-1.9405;3.0276,-1.5066,-.8684;2.8945,-1.7666,-1.7846; 1.3036844 0.4815794 0.4163530 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= 2.39D-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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547770655836 -783.547770656 1 7.811806725432e+02 -3.181224839962e+03 9.556991468959e+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 7.7942 159.07 0.0365 0.000 46 47 0.61363 46 48 0.29894 46 51 0.12256 -783.261340462 2 Singlet-A 7.8922 157.10 0.0456 0.000 45 47 0.58608 45 48 0.31053 45 49 -0.19060 3 Singlet-A 7.9236 156.48 0.0594 0.000 44 47 0.58324 44 48 -0.36403 4 Singlet-A 8.0891 153.27 0.0675 0.000 42 48 0.18730 43 47 0.63371 5 Singlet-A 8.2405 150.46 0.0544 0.000 42 47 0.58115 43 48 0.30155 43 49 0.13581 6 Singlet-A 8.4846 146.13 0.0053 0.000 46 47 -0.33092 46 48 0.57667 46 51 0.18959 7 Singlet-A 8.5768 144.56 0.0054 0.000 43 47 0.10524 44 47 0.38825 44 48 0.53993 44 50 0.12042 45 48 -0.11757 8 Singlet-A 8.5893 144.35 0.0067 0.000 44 48 0.11742 45 47 -0.38572 45 48 0.49865 45 49 -0.26568 9 Singlet-A 8.6941 142.61 0.0107 0.000 41 47 0.55984 42 47 -0.24665 43 48 0.27475 46 49 0.13607 10 Singlet-A 8.8026 140.85 0.0055 0.000 41 47 -0.12967 46 49 0.63949 11 Singlet-A 8.8373 140.30 0.0010 0.000 45 48 0.34002 45 49 0.55293 45 51 0.13562 46 49 -0.13013 12 Singlet-A 8.8494 140.11 0.0048 0.000 41 47 -0.37777 42 47 -0.26763 43 48 0.49377 13 Singlet-A 8.9223 138.96 0.0025 0.000 40 47 0.10008 42 48 0.54001 42 49 0.11541 43 47 -0.21357 43 48 0.10556 44 50 -0.19610 46 49 -0.10803 46 51 -0.14936 14 Singlet-A 8.9958 137.83 0.0047 0.000 40 47 0.68329 42 48 -0.10537 15 Singlet-A 9.0468 137.05 0.0060 0.000 42 48 0.14860 43 48 -0.19171 43 49 0.17778 44 49 -0.39059 44 50 0.41074 46 51 -0.17911 16 Singlet-A 9.0736 136.64 0.0009 0.000 41 48 -0.11238 42 48 0.28174 43 48 0.10857 43 49 -0.22477 44 50 0.20183 46 48 -0.16295 46 51 0.46696 17 Singlet-A 9.1293 135.81 0.0028 0.000 42 49 0.16920 43 49 0.49926 43 51 -0.11731 44 50 -0.15670 46 48 -0.15008 46 51 0.30369 18 Singlet-A 9.2116 134.60 0.0018 0.000 39 47 -0.36031 41 48 -0.10238 43 49 0.12431 44 49 0.46511 44 50 0.26224 19 Singlet-A 9.2377 134.22 0.0098 0.000 39 47 0.48008 39 48 0.14773 40 48 0.12432 41 48 0.10097 43 49 0.10518 44 49 0.29638 44 50 0.24189 46 51 0.12196 20 Singlet-A 9.2684 133.77 0.0027 0.000 41 48 0.32707 42 48 -0.11616 42 49 0.27118 42 50 -0.28366 43 50 0.38184 46 50 0.13695 PT5101.400S Fri Sep 30 03:21:50 2022 -24.65543 -24.65358 -24.64238 -19.17715 -19.15182 -19.15023 -19.14664 -19.14419 -19.13877 -6.87279 -1.21043 -1.17038 -1.16125 -1.07763 -1.04617 -1.04168 -1.03484 -1.02970 -1.02050 -0.60368 -0.59820 -0.56809 -0.56747 -0.56254 -0.55505 -0.55176 -0.53073 -0.50961 -0.50506 -0.45443 -0.44324 -0.43603 -0.42197 -0.42021 -0.41196 -0.40984 -0.39730 -0.39340 -0.38617 -0.37549 -0.36756 -0.35425 -0.34727 -0.33976 -0.33911 -0.33431 -0.01549 0.00018 0.01687 0.02751 0.04245 0.06306 0.06694 0.09148 0.10534 0.11382 0.11958 0.12332 0.13094 0.13853 0.14185 0.14603 0.15559 0.16505 0.16643 0.17399 0.17809 0.18345 0.18925 0.20302 0.21025 0.21499 0.22102 0.23035 0.23199 0.24129 0.24801 0.25293 0.26183 0.26846 0.27214 0.28331 0.28707 0.29243 0.30048 0.30438 0.31107 0.32068 0.33248 0.34278 0.34820 0.35712 0.35859 0.37166 0.37889 0.38760 0.39390 0.43689 0.45629 0.46645 0.48355 0.48685 0.48999 0.49955 0.50492 0.52138 0.54339 0.54677 0.56074 0.57586 0.58175 0.59220 0.60595 0.62684 0.63509 0.66584 0.66790 0.75819 0.91643 0.92134 0.93504 0.94218 0.95179 0.95827 0.96318 0.97869 0.98940 1.00119 1.02519 1.03064 1.03744 1.04891 1.06397 1.06552 1.07204 1.09426 1.09596 1.17376 1.21873 1.23182 1.23438 1.26202 1.26636 1.28436 1.29286 1.30782 1.31790 1.32813 1.33654 1.35270 1.36015 1.36913 1.38362 1.38857 1.39692 1.40900 1.41997 1.43842 1.44379 1.45126 1.45611 1.46639 1.48775 1.50762 1.51962 1.56034 1.57238 1.57754 1.60294 1.60942 1.63562 1.66102 1.70406 1.71109 1.72764 1.75355 1.77387 1.79637 1.86360 1.95783 1.97592 1.98627 2.00167 2.01064 2.01474 2.02252 2.03454 2.08875 2.18232 2.24703 2.25713 2.28056 2.29357 2.30547 2.31488 2.36228 2.37903 2.40332 2.44723 2.48980 2.51030 2.55598 2.56546 2.65645 2.66925 2.68461 2.69648 2.72047 2.81009 2.84940 3.07835 3.08723 3.09610 3.10214 3.11092 3.13750 3.15918 3.16891 3.18570 3.21284 3.23135 3.25480 3.27991 3.28397 3.28812 3.30141 3.30510 3.42760 3.62022 3.65813 3.68021 3.70998 3.71978 3.76446 3.77191 3.79454 3.80691 3.81946 3.82918 3.83200 3.86392 3.87187 3.87938 3.88714 3.88795 3.89872 3.92754 3.96753 3.97661 4.08193 4.24691 4.27031 4.38479 4.63873 4.66167 4.94211 4.96280 4.96861 4.98408 4.99074 5.07653 5.31925 5.35457 5.36651 5.37069 5.37279 5.50368 5.60079 5.63262 5.63538 5.63695 5.66577 5.76375 6.31279 6.31784 6.37887 6.38407 6.41653 6.44589 6.50462 6.59161 6.69030 14.54410 49.85185 49.85725 49.87264 49.88603 49.90859 49.94029 66.82645 66.83246 66.84826 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 0.861036 -0.370721 -0.342229 -0.363943 -0.855541 0.521508 0.551577 0.412218 0.283860 0.306489 -0.704878 0.454448 -0.561787 0.263134 0.277230 0.291671 -0.698762 0.411471 -0.688554 0.285968 -0.606157 0.271962 -0.00000 1.2313 1.5181 -0.8377 2.1266 -49.4177 -66.4468 -52.2052 -2.4908 1.9060 2.8730 6.6055 -10.4236 3.8180 -2.4908 1.9060 2.8730 52.3043 -14.5549 -11.7480 -8.1668 14.5747 24.6578 -0.3116 8.9557 -7.2372 27.1430 -1836.2844 -682.1688 -222.3458 39.1186 -15.9728 -6.9375 -2.5294 16.9604 12.0116 -477.5468 -311.3339 -106.1251 16.8303 12.8106 -40.2094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5477707 RMSD=1.757e-09 PG=C01 [X(B1F3H12O6)] 0 0.9017543414 -0.3070826382 0.3962394007 0 2.0410580093 0.4883019884 0.5686681499 0 1.2348739179 -1.553268611 -0.1120360669 0 0.159878746 -0.416741628 1.5778631732 0 0.0102918056 0.4238016471 -0.60748148 0 0.4905922959 0.6736130503 -1.4608597993 0 -0.8560699365 -0.0787162754 -0.8134309368 0 2.2888384841 0.6168667985 -2.499400803 0 -4.6068681011 -0.1950222065 1.1976083766 0 -1.1629439947 0.5337577298 2.331988705 0 -2.1614847027 -0.8336333144 -1.038201282 0 -2.8637790623 -0.5299173847 -0.409173833 0 3.6561584642 -0.0220744601 -1.6469219794 0 3.7799015518 -0.9731977069 -1.7334643802 0 -2.0675602365 -1.7841418128 -0.9187402896 0 3.3527850514 0.1097780679 -0.7329893432 0 -3.8295995453 0.1844711914 0.7792250261 0 -3.2479331088 0.5206784286 1.4988482011 0 1.3876342893 0.946723223 -2.7337689949 0 1.4917367783 1.8409954836 -3.0720680048 0 -1.9854043351 0.9826353357 2.5945227798 0 -1.7515584448 1.9047487367 2.7352540889 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9018,-.3071,.3962;2.0411,.4883,.5687;1.2349,-1.5533,-.112;.1599,-.4167,1.5779;.0103,.4238,-.6075;.4906,.6736,-1.4609;-.8561,-.0787,-.8134;2.2888,.6169,-2.4994;-4.6069,-.195,1.1976;-1.1629,.5338,2.332;-2.1615,-.8336,-1.0382;-2.8638,-.5299,-.4092;3.6562,-.0221,-1.6469;3.7799,-.9732,-1.7335;-2.0676,-1.7841,-.9187;3.3528,.1098,-.733;-3.8296,.1845,.7792;-3.2479,.5207,1.4988;1.3876,.9467,-2.7338;1.4917,1.841,-3.0721;-1.9854,.9826,2.5945;-1.7516,1.9047,2.7353; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF87 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 660.8174947429 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) -0.0202448757 0.000000 1.400136 0.000000 1.386467 2.298108 0.000000 1.399514 2.318710 2.302839 0.000000 1.528513 2.347658 2.377788 2.346193 0.000000 2.140008 2.560716 2.707819 3.245317 1.010618 0.000000 2.146020 3.259610 2.652981 2.620057 1.022508 1.672920 0.000000 3.341020 3.080742 3.394089 4.714329 2.967896 2.077373 3.635489 0.000000 5.567735 6.712482 6.138888 4.787027 4.995944 5.814300 4.257498 7.866245 0.000000 2.952476 3.657457 4.009796 1.794997 3.166869 4.139981 3.219155 5.938353 3.698453 0.000000 3.423202 4.689446 3.593175 3.522261 2.546228 3.079601 1.524641 4.903512 3.374399 3.771607 0.000000 3.857148 5.103957 4.234914 3.619894 3.034665 3.715688 2.097118 5.677467 2.394215 3.396795 0.990523 0.000000 3.441290 2.788884 3.250084 4.772732 3.817275 3.246446 4.588913 1.733358 8.740645 6.274108 5.905433 6.655788 0.000000 3.641851 3.234095 3.072894 4.937519 4.174854 3.688611 4.810280 2.310462 8.918220 6.574994 5.983556 6.788868 0.963035 0.000000 3.567591 4.925153 3.407366 3.614457 3.047846 3.588676 2.094582 5.219343 3.667740 4.093681 0.962579 1.570574 6.032917 5.959380 0.000000 2.730656 1.886325 2.763486 3.976420 3.359557 3.006635 4.213842 2.123518 8.196108 5.474090 5.602709 6.257774 0.971953 1.534997 5.744700 0.000000 4.772213 5.882284 5.427981 4.112811 4.089621 4.890940 3.383445 6.954972 0.960836 3.105500 2.668742 1.689808 7.871812 8.096809 3.140590 7.340233 0.000000 4.372738 5.370262 5.195360 3.535277 3.880984 4.770727 3.380373 6.830160 1.565144 2.245323 3.074272 2.211758 7.606374 7.878450 3.542628 6.979930 0.984494 0.000000 3.406620 3.397529 3.625849 4.685786 2.586816 1.581003 3.126249 0.987878 7.259020 5.686641 4.317507 5.065444 2.695553 3.226399 4.763436 2.926673 6.335747 6.291665 0.000000 4.122072 3.922562 4.510964 5.337891 3.205824 2.227345 3.781393 1.569016 7.718062 6.161171 4.963495 5.628743 3.191675 3.866166 5.517883 3.454259 6.774448 6.715727 0.961773 0.000000 3.851170 4.534408 4.911869 2.755738 3.814175 4.761531 3.743796 6.659654 3.195359 0.973065 4.065282 3.475853 7.129272 7.469639 4.472675 6.350629 2.708030 1.734326 6.306296 6.703547 0.000000 4.171721 4.591770 5.383653 3.222183 4.058473 4.914296 4.162835 6.736843 3.863442 1.545544 4.680357 4.129414 7.222155 7.671315 5.201869 6.426893 3.332215 2.384007 6.378288 6.651918 0.961656 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:-.552,-.7544,.3369;-1.4871,-1.4357,-.4518;-1.0949,-.4019,1.5629;.6306,-1.4868,.4911;-.1782,.5132,-.4311;-.9796,1.0606,-.713;.5018,1.095,.0635;-3.0517,1.2069,-.6959;4.752,.9371,.2565;2.1659,-1.6162,-.4299;1.5639,1.8946,.8097;2.4758,1.6273,.5301;-3.9179,-.1366,-.0256;-4.0829,-.081,.9215;1.5159,1.7782,1.7641;-3.2426,-.8289,-.1229;3.8765,.9593,-.1387;3.6746,.0466,-.4477;-2.3389,1.8014,-1.0341;-2.5657,2.0294,-1.9405;3.0276,-1.5066,-.8684;2.8945,-1.7666,-1.7846; 1.3036844 0.4815794 0.4163530 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 5.33D-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= 551 551 551 551 551 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.552676914646 -783.590103438577 -0.037426523930 -783.590292816206 -0.000189377629 -783.590561325167 -0.000268508961 -783.590578610894 -0.000017285727 -783.590579753202 -0.000001142308 -783.590579826933 -0.000000073731 -783.590579839521 -0.000000012588 -783.590579839604 -0.000000000082 -783.590579839681 -0.000000000078 -783.590579840 10 7.810546550603e+02 -3.181413667288e+03 9.559711825209e+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. PT2095.400S Fri Sep 30 03:26:12 2022 -24.65262 -24.65033 -24.63888 -19.17367 -19.15063 -19.14937 -19.14513 -19.14293 -19.13808 -6.86087 -1.20518 -1.16596 -1.15641 -1.07391 -1.04373 -1.03931 -1.03239 -1.02695 -1.01841 -0.59979 -0.59354 -0.56605 -0.56476 -0.55953 -0.55215 -0.54964 -0.52657 -0.50534 -0.50101 -0.45299 -0.44225 -0.43423 -0.41995 -0.41849 -0.41010 -0.40849 -0.39543 -0.39219 -0.38542 -0.37354 -0.36594 -0.35357 -0.34666 -0.33903 -0.33856 -0.33434 -0.01527 0.00023 0.01689 0.02657 0.04152 0.06183 0.06570 0.09006 0.10428 0.11114 0.11734 0.12066 0.12947 0.13812 0.14098 0.14402 0.15389 0.16354 0.16537 0.17170 0.17438 0.18090 0.18745 0.19959 0.20648 0.21022 0.21670 0.22019 0.23057 0.23240 0.24298 0.24638 0.25485 0.26209 0.26877 0.27414 0.27645 0.28676 0.29335 0.29661 0.29929 0.30773 0.32345 0.32530 0.33405 0.34533 0.34889 0.36233 0.37157 0.38164 0.38314 0.40375 0.41452 0.42875 0.44575 0.45539 0.46463 0.47266 0.47437 0.48349 0.49136 0.50670 0.50832 0.52340 0.52715 0.54083 0.55219 0.55686 0.57449 0.58576 0.60132 0.61089 0.61309 0.63158 0.64053 0.65498 0.66176 0.67335 0.68145 0.69565 0.69895 0.71476 0.72024 0.75262 0.76560 0.77882 0.78225 0.79483 0.80531 0.81788 0.82941 0.83113 0.84055 0.84568 0.85281 0.87857 0.89217 0.90668 0.91805 0.92132 0.93404 0.94388 0.95998 0.97370 0.98044 0.99011 0.99478 1.00115 1.00233 1.01748 1.02101 1.03252 1.05000 1.05638 1.08226 1.09282 1.09599 1.10304 1.11254 1.12132 1.12725 1.13472 1.13784 1.15302 1.15643 1.16622 1.17943 1.19687 1.21052 1.21860 1.23165 1.23894 1.24171 1.24722 1.26380 1.27583 1.28506 1.29024 1.30329 1.31506 1.33503 1.33746 1.34844 1.35570 1.36438 1.37351 1.38594 1.39327 1.42018 1.42621 1.42877 1.43624 1.44638 1.45777 1.48261 1.48465 1.50400 1.51126 1.52275 1.53416 1.54594 1.55696 1.56304 1.57050 1.60119 1.60582 1.61790 1.62307 1.64916 1.65474 1.67283 1.68493 1.69902 1.71323 1.72690 1.75863 1.78079 1.78646 1.80852 1.82288 1.83959 1.86644 1.87748 1.90580 1.97562 2.00688 2.04144 2.09653 2.11788 2.15986 2.17322 2.18725 2.21083 2.22369 2.25943 2.28511 2.29528 2.34820 2.42847 2.52476 2.56443 2.58085 2.65945 2.67555 2.70610 2.72136 2.73165 2.74444 2.75866 2.77375 2.77823 2.81080 2.81667 2.84124 2.85519 2.89383 2.98815 3.05480 3.09601 3.12926 3.14799 3.15902 3.16962 3.17234 3.18804 3.23042 3.23706 3.27167 3.30292 3.31346 3.33102 3.35003 3.35777 3.37443 3.37758 3.38331 3.39804 3.40808 3.42761 3.43822 3.45871 3.47504 3.48816 3.50500 3.51009 3.52129 3.52859 3.62695 3.63361 3.66764 3.70488 3.72406 3.75824 3.76372 3.77197 3.79493 3.94549 3.97617 4.00026 4.00511 4.02227 4.02887 4.11566 4.15768 4.16718 4.17232 4.17841 4.22633 4.24074 4.27972 4.28365 4.30856 4.31869 4.32873 4.37544 4.59973 4.61169 4.62028 4.62632 4.63704 4.65099 4.66351 4.68401 4.70216 4.71390 4.72593 4.73500 4.75674 4.77110 4.79123 4.80697 4.81526 4.82657 4.83313 4.85279 4.89677 4.91487 4.94457 4.95616 4.96268 4.99185 5.01508 5.05651 5.06673 5.07545 5.08360 5.09133 5.11391 5.11975 5.13281 5.14139 5.15014 5.16379 5.16904 5.18135 5.22735 5.23119 5.25120 5.25802 5.26425 5.27739 5.29480 5.31563 5.36309 5.37309 5.38198 5.40393 5.40804 5.41523 5.44440 5.46434 5.47121 5.48805 5.51314 5.52051 5.54401 5.56258 5.57138 5.57814 5.59508 5.60668 5.61465 5.66559 5.68040 5.71328 5.71460 5.75269 5.76234 5.77625 5.78674 5.79929 5.81689 5.87169 5.90694 6.08746 6.39617 6.45619 6.49189 6.52337 6.55450 6.57044 6.64461 6.65124 6.65498 6.66829 6.70145 6.72265 6.74528 6.75340 6.77100 6.78964 6.87881 6.90474 6.91738 6.93671 6.94246 6.95514 6.95756 6.98565 6.99413 7.01675 7.02477 7.04080 7.04296 7.07783 7.09465 7.15787 7.20216 7.24274 7.34057 7.36873 7.44218 7.45907 7.47596 7.64627 8.02790 8.03809 14.34851 14.35986 14.36602 14.36739 14.38166 14.38802 14.40305 14.41037 14.41253 14.41480 14.42157 14.43127 14.43575 14.44786 14.45668 14.46179 14.49030 14.57022 14.64960 14.65260 14.65382 14.66107 14.66792 14.79499 14.94852 15.02545 15.03083 15.05528 15.06805 15.07103 16.02632 19.32824 19.36011 19.36429 19.37665 19.38287 19.39213 19.41095 19.41454 19.45915 19.46894 19.50939 19.56119 19.59855 19.60921 19.65351 49.99141 49.99492 50.00325 50.01225 50.01611 50.08526 66.99784 67.07561 67.07907 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 1.144383 -0.392004 -0.384342 -0.446853 -1.074499 0.575558 0.628365 0.446408 0.233698 0.375935 -0.705594 0.474152 -0.572346 0.236199 0.232787 0.312679 -0.688294 0.452704 -0.691912 0.238403 -0.629474 0.234046 -0.00000 1.2282 1.6270 -0.8757 2.2186 -48.8491 -65.4665 -52.1742 -2.4769 1.8765 2.7312 6.6475 -9.9699 3.3224 -2.4769 1.8765 2.7312 49.8520 -13.0132 -11.3580 -7.2481 14.5535 22.8818 -0.3935 8.5982 -7.0909 25.9952 -1817.4743 -674.7023 -222.3028 36.7013 -14.2222 -6.5148 -3.1596 16.2860 11.5893 -472.6468 -312.2972 -106.6901 16.4905 12.2300 -39.3865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF87 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5905798 RMSD=1.915e-09 Dipole=-0.7148402,0.3307513,-0.3762033 Quadrupole=1.1174296,2.5519495,-3.6693791,1.9168229,-6.0780283,0.9834312 PG=C01 [X(B1F3H12O6)] 0 0.9017543414 -0.3070826382 0.3962394007 0 2.0410580093 0.4883019884 0.5686681499 0 1.2348739179 -1.553268611 -0.1120360669 0 0.159878746 -0.416741628 1.5778631732 0 0.0102918056 0.4238016471 -0.60748148 0 0.4905922959 0.6736130503 -1.4608597993 0 -0.8560699365 -0.0787162754 -0.8134309368 0 2.2888384841 0.6168667985 -2.499400803 0 -4.6068681011 -0.1950222065 1.1976083766 0 -1.1629439947 0.5337577298 2.331988705 0 -2.1614847027 -0.8336333144 -1.038201282 0 -2.8637790623 -0.5299173847 -0.409173833 0 3.6561584642 -0.0220744601 -1.6469219794 0 3.7799015518 -0.9731977069 -1.7334643802 0 -2.0675602365 -1.7841418128 -0.9187402896 0 3.3527850514 0.1097780679 -0.7329893432 0 -3.8295995453 0.1844711914 0.7792250261 0 -3.2479331088 0.5206784286 1.4988482011 0 1.3876342893 0.946723223 -2.7337689949 0 1.4917367783 1.8409954836 -3.0720680048 0 -1.9854043351 0.9826353357 2.5945227798 0 -1.7515584448 1.9047487367 2.7352540889