Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 5H2O-BF3/ CONF12 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7583,.9846,.8608;2.2228,1.6712,.6551;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.818;.0352,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070908/Gau-498.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070908/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF12/o #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 5H2O-BF3/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0196 1.5299 0.9601 0.9859 1.5347 0.964 0.9617 1.7233 1.7304 1.018 1.5289 0.9595 0.9861 0.9663 0.96 1.4249 1.3674 1.3696 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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.3655 110.2888 103.7829 103.5424 102.0327 104.4199 110.3837 115.9051 114.556 115.6822 104.0212 106.7146 100.4383 111.8119 104.3514 107.9462 107.1685 107.7098 109.9046 109.456 114.4231 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 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 14 13 5 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 174.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.4216 174.3202 168.2587 180.8135 187.4271 180.0626 188.0952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 144.6825 -84.3519 -102.4785 28.4872 124.5604 16.7042 11.1833 -96.6729 -34.4744 85.3973 71.4194 -168.7089 9.886 125.2353 -120.4529 -5.1036 61.6841 -179.9813 -56.4125 -68.6791 49.6555 173.2244 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 267 A 258 A 404 267 565.7454454786 19 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= 258 RedAO= T EigKep= 2.26D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00214 0.00291 0.00642 0.00683 0.01121 0.01475 0.02226 0.02440 0.02695 0.02779 0.03030 0.03556 0.03920 0.04702 0.05766 0.06049 0.06577 0.06783 0.07493 0.08229 0.08303 0.09260 0.10661 0.10915 0.11167 0.12931 0.13551 0.15197 0.16624 0.16886 0.18959 0.23042 0.25222 0.26104 0.34418 0.35475 0.42754 0.45287 0.49072 0.50394 0.50880 0.51512 0.54580 0.54896 0.55207 0.55564 0.55598 0.57684 0.84075 1.30223 -6.39894415e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91240 2.98168 1.81808 1.86632 2.96977 1.83492 1.82110 3.27832 3.30178 1.91257 2.89033 1.81744 1.86719 1.83762 1.81917 2.73682 2.59424 2.59449 1.86954 2.04558 1.83115 1.82221 1.75748 1.93692 1.92757 1.98671 1.97097 2.12748 1.83999 1.87488 1.76581 2.05128 1.83359 1.86448 1.87400 1.88280 1.90944 1.90314 2.02336 3.00955 2.85528 3.01959 2.90491 3.11269 3.22901 3.17005 3.31042 2.34540 -1.73741 -1.88078 0.31959 2.36475 0.43606 0.22377 -1.70492 -0.40542 1.83312 1.47057 -2.57407 -0.04845 2.06351 -2.25730 -0.14534 1.04617 3.09302 -0.99778 -1.16986 0.87699 3.06938 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00004 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00005 0.00027 0.00001 0.00003 0.00033 -0.00000 0.00000 0.00035 -0.00006 -0.00007 0.00020 0.00001 -0.00002 0.00001 0.00001 -0.00017 -0.00000 0.00004 -0.00004 0.00012 -0.00013 0.00004 0.00011 0.00000 0.00012 -0.00006 0.00009 0.00013 -0.00009 -0.00007 0.00014 0.00005 -0.00001 -0.00000 -0.00003 -0.00011 0.00005 0.00007 0.00001 0.00022 -0.00015 0.00001 -0.00011 -0.00006 -0.00017 0.00007 -0.00011 -0.00043 -0.00037 -0.00049 -0.00043 0.00065 0.00055 0.00054 0.00044 0.00034 0.00039 0.00044 0.00048 -0.00028 -0.00030 -0.00050 -0.00053 0.00022 0.00027 0.00019 0.00003 0.00008 0.00000 -0.00003 0.00009 -0.00002 -0.00003 0.00015 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 0.00004 -0.00003 0.00012 -0.00011 -0.00000 -0.00001 0.00012 0.00007 -0.00013 0.00005 -0.00013 -0.00022 0.00015 0.00006 0.00004 -0.00029 -0.00002 0.00006 -0.00005 0.00004 -0.00001 0.00002 -0.00005 -0.00011 0.00018 0.00004 -0.00003 0.00008 0.00016 0.00007 0.00027 -0.00009 -0.00023 0.00002 -0.00012 -0.00001 0.00008 0.00010 0.00019 -0.00002 -0.00016 0.00001 -0.00013 -0.00012 -0.00008 0.00017 0.00022 -0.00020 -0.00021 -0.00027 0.00006 0.00006 -0.00001 -0.00008 0.00036 -0.00001 -0.00001 0.00048 -0.00001 -0.00000 0.00038 -0.00008 -0.00010 0.00018 -0.00000 -0.00006 -0.00002 -0.00000 -0.00022 0.00004 0.00001 0.00007 0.00001 -0.00013 0.00004 0.00023 0.00007 -0.00002 -0.00001 -0.00004 -0.00009 0.00006 -0.00001 0.00018 -0.00024 -0.00003 0.00005 -0.00008 -0.00008 0.00004 0.00009 -0.00003 0.00011 0.00003 0.00006 -0.00014 0.00002 -0.00001 0.00014 0.00016 -0.00052 -0.00060 -0.00047 -0.00055 0.00064 0.00063 0.00064 0.00063 0.00032 0.00022 0.00045 0.00035 -0.00040 -0.00038 -0.00033 -0.00031 0.00002 0.00006 -0.00008 0.00009 0.00013 -0.00000 1.91231 2.98203 1.81807 1.86631 2.97025 1.83491 1.82110 3.27870 3.30170 1.91248 2.89051 1.81743 1.86713 1.83760 1.81917 2.73660 2.59428 2.59450 1.86962 2.04559 1.83102 1.82225 1.75771 1.93699 1.92755 1.98670 1.97092 2.12740 1.84005 1.87487 1.76599 2.05104 1.83356 1.86454 1.87393 1.88273 1.90949 1.90323 2.02333 3.00967 2.85532 3.01965 2.90477 3.11271 3.22900 3.17019 3.31059 2.34488 -1.73801 -1.88125 0.31905 2.36539 0.43669 0.22441 -1.70429 -0.40510 1.83334 1.47102 -2.57372 -0.04885 2.06313 -2.25763 -0.14566 1.04619 3.09308 -0.99785 -1.16977 0.87713 3.06938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000012 0.001656 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.094801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.012 1.5778 0.9621 0.9876 1.5715 0.971 0.9637 1.7348 1.7472 1.0121 1.5295 0.9617 0.9881 0.9724 0.9627 1.4483 1.3728 1.3729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.117 117.203 104.917 104.4048 100.6962 110.9773 110.4418 113.8301 112.928 121.8959 105.4237 107.4226 101.1733 117.5294 105.057 106.8271 107.3725 107.8766 109.4031 109.0419 115.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 12 1 6 9 10 13 8 10 10 13 8 5 4 14 13 5 4 14 -1 -1 -1 -1 -2 -2 -2 172.4347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.5956 173.0099 166.4392 178.3438 185.0089 181.6304 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 134.3817 -99.5464 -107.7605 18.3114 135.4904 24.9843 12.8213 -97.6848 -23.2289 105.03 84.2575 -147.4836 -2.7759 118.2303 -129.3337 -8.3276 59.9409 177.217 -57.1686 -67.0282 50.2479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184550572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7583,.9846,.8608;2.2228,1.6712,.655;2.9125,1.3439,1.2373;-2.8848,.2389,-1.4226;-2.0252,-.0312,-1.7652;2.4805,1.4041,-.2584;-3.1951,-.5408,-.9529;.0507,.3739,.9714;.9126,.9112,.9023;-1.9923,1.8342,.5508;-1.8165,2.7175,.2197;-2.4437,1.3437,-.1758;2.5878,.6668,-1.8201;1.7056,.2789,-1.8916;3.1804,-.0885,-1.8181;.0353,-.9115,.1438;.0116,-.5468,-1.2334;1.1897,-1.5875,.4266;-1.111,-1.5936,.4548; 0.000000 3.066065 0.000000 3.707489 0.960061 0.000000 3.208119 5.696991 6.473365 0.000000 3.087494 5.176955 5.940207 0.963982 0.000000 3.452277 0.985920 1.557933 5.612427 4.963002 0.000000 3.399194 6.068959 6.756610 0.961688 1.512703 6.039646 0.000000 1.019638 2.549723 3.033397 3.790304 3.458614 2.911594 3.882623 0.000000 1.673049 1.534719 2.073380 4.503073 4.078518 2.012057 4.735360 1.018011 0.000000 1.529923 4.219510 4.976759 2.689971 2.973970 4.565642 3.057584 2.546208 3.068219 0.000000 2.129234 4.195249 5.028428 3.159424 3.396843 4.518561 3.727233 3.089295 3.343159 0.959489 0.000000 2.010971 4.751180 5.539425 1.723272 2.142789 4.925224 2.172534 2.911768 3.551648 0.986066 1.561141 0.000000 4.299386 2.695991 3.148253 5.503676 4.665800 1.730366 5.970960 3.783521 3.205880 5.287805 5.269139 5.336454 0.000000 3.760932 2.948094 3.518607 4.614481 3.745782 2.129293 5.056691 3.308220 2.972315 4.696639 4.775917 4.614581 0.966344 0.000000 4.882741 3.182702 3.385053 6.086886 5.206154 2.269433 6.449811 4.217776 3.680032 6.005378 6.082336 6.031453 0.960038 1.521645 0.000000 2.176962 3.423026 3.815908 3.507689 2.943587 3.391597 3.431547 1.528858 2.160410 3.437404 4.074864 3.366502 3.586584 2.889659 3.797118 0.000000 2.706233 3.657210 4.253744 3.007012 2.167259 3.294252 3.218942 2.389618 2.738427 3.587203 4.013593 3.274264 2.907556 1.996172 3.254715 1.424914 0.000000 3.255642 3.426139 3.495477 4.832926 4.190678 3.329384 4.714396 2.332665 2.558622 4.674289 5.254827 4.707079 3.476223 3.020536 3.353810 1.367385 2.286222 0.000000 2.633635 4.670396 5.042729 3.166890 2.864513 4.732129 2.726483 2.342449 3.250965 3.540569 4.374712 3.286520 4.895471 4.116451 5.084006 1.369582 2.281705 2.300902 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7287,1.0628,-.8968;-2.2879,1.5391,-.6254;-2.9563,1.2578,-1.2546;2.8921,.1268,1.2793;2.0494,-.2385,1.572;-2.5308,1.1311,.2387;3.2485,-.5594,.7074;-.0428,.4279,-1.1002;-.9349,.899,-.9646;1.91,1.9304,-.4581;1.6821,2.7463,-.0076;2.3885,1.3691,.1964;-2.5967,.1756,1.6798;-1.6933,-.1666,1.7045;-3.1438,-.605,1.5655;.0472,-.9585,-.462;.0473,-.7912,.953;-1.0651,-1.6536,-.8485;1.232,-1.5219,-.8549; 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0.000000 3.080944 0.000000 3.780209 0.962087 0.000000 3.236276 5.607243 6.481824 0.000000 3.019284 5.006707 5.870078 0.970998 0.000000 3.500944 0.987612 1.568535 5.532960 4.814693 0.000000 3.609477 6.177235 6.994308 0.963687 1.528757 6.129791 0.000000 1.011997 2.578809 3.162711 3.792884 3.351365 2.950963 4.087075 0.000000 1.662499 1.571535 2.185794 4.460239 3.937991 2.060137 4.890732 1.012091 0.000000 1.577835 4.296768 5.075819 2.696403 2.946953 4.690268 3.165454 2.584218 3.122517 0.000000 2.240116 4.407610 5.208221 3.212879 3.499342 4.826287 3.830620 3.218685 3.516475 0.961746 0.000000 2.072463 4.773965 5.616214 1.734812 2.139555 4.986982 2.266115 2.958403 3.583653 0.988073 1.571719 0.000000 4.315289 2.706690 3.232909 5.334554 4.459328 1.747229 5.921383 3.787188 3.227476 5.367558 5.576341 5.343694 0.000000 3.764942 2.954809 3.623564 4.441604 3.536283 2.157983 4.989124 3.297472 2.979908 4.756112 5.064684 4.611106 0.972425 0.000000 4.968433 3.292012 3.609623 5.951674 5.026285 2.352527 6.440583 4.307801 3.793108 6.132253 6.422653 6.084123 0.962666 1.535808 0.000000 2.148080 3.409228 3.982096 3.419801 2.736452 3.354582 3.546437 1.529499 2.137711 3.407039 4.158163 3.336957 3.474906 2.747061 3.783723 0.000000 2.655459 3.575537 4.341048 2.826775 1.920729 3.222396 3.221689 2.391510 2.696620 3.503151 4.068027 3.169643 2.791833 1.863837 3.250388 1.448264 0.000000 3.242040 3.412623 3.709092 4.723596 3.953604 3.235706 4.808790 2.340483 2.543544 4.672135 5.370528 4.690137 3.270939 2.783015 3.247679 1.372814 2.302844 0.000000 2.611792 4.676944 5.228912 3.096090 2.666736 4.708340 2.849517 2.348096 3.241288 3.474031 4.380985 3.237567 4.771912 3.957844 5.040740 1.372944 2.297803 2.327648 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7463,1.1798,-.7978;-2.2585,1.6765,-.3324;-2.9894,1.7363,-.9551;2.7637,-.1721,1.3414;1.8742,-.5572,1.3992;-2.5439,1.0707,.3935;3.2714,-.8163,.8356;-.0368,.6112,-1.0936;-.911,1.0659,-.8626;2.0314,1.8954,-.2269;1.9817,2.7397,.2312;2.44,1.2452,.3948;-2.5639,-.1794,1.6141;-1.6591,-.5282,1.5414;-3.1372,-.9381,1.4646;.03,-.836,-.6031;.0499,-.7875,.8442;-1.1162,-1.4643,-1.0226;1.2097,-1.3783,-1.0494; 1.3187964 0.7901770 0.7175051 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -7.08894231e-01 8.46374049e-01 4.18960847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002803529 -0.002714378 0.000119269 -0.001205029 0.001652041 0.000377401 0.002721378 0.000098714 0.001963152 -0.001206733 0.002733022 0.001282666 0.004965479 -0.002132720 -0.001666408 0.001588749 -0.000095390 -0.001288105 -0.001736325 -0.003514340 0.001062025 -0.000203131 0.002513139 0.001492568 -0.002638821 -0.002400807 -0.000094620 -0.000516433 -0.000202925 0.001750759 -0.000540430 0.003463813 -0.000462114 -0.001596298 0.000133950 -0.001949324 0.000564479 0.003145215 0.001051305 -0.005189453 -0.003088656 -0.000425378 0.002538232 -0.002676715 -0.001002808 -0.000259954 0.000723187 0.003164759 -0.000232724 0.005887099 -0.007821040 0.008273405 -0.001982529 0.001281268 -0.008129921 -0.001541719 0.001164625 0.008273405 0.002811488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070018826844 -707.070025253511 -0.000006426667 -707.070025234654 0.000000018857 -707.070025341870 -0.000000107216 -707.070025343365 -0.000000001495 -707.070025343421 -0.000000000056 -707.070025343454 -0.000000000034 -707.070025343 7 7.049482281759e+02 -2.815227039667e+03 8.348185539557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT7561.500S Fri Apr 21 22:30:14 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.523954 -0.694614 0.283305 -0.522878 0.281643 0.426580 0.261128 -0.843580 0.533386 -0.666862 0.274261 0.398096 -0.558157 0.289420 0.265995 0.824705 -0.430375 -0.305021 -0.340985 -0.00000 -24.66503 -24.64800 -24.64788 -19.18422 -19.15923 -19.15454 -19.15190 -19.14931 -6.87619 -1.21353 -1.16980 -1.16798 -1.08451 -1.05211 -1.04720 -1.03670 -1.03255 -0.60981 -0.59986 -0.57560 -0.56834 -0.56194 -0.55841 -0.53771 -0.51477 -0.50431 -0.45835 -0.45060 -0.43677 -0.42811 -0.41592 -0.41176 -0.40747 -0.39533 -0.39009 -0.38136 -0.37995 -0.35939 -0.35208 -0.34303 -0.34178 -0.02036 0.00101 0.01795 0.03577 0.04904 0.07383 0.07948 0.09228 0.10550 0.11734 0.12626 0.13352 0.14143 0.14378 0.15726 0.16585 0.16689 0.17166 0.17962 0.18544 0.19406 0.20939 0.21517 0.22035 0.23087 0.23328 0.24450 0.24544 0.24687 0.26843 0.27215 0.28137 0.28967 0.29092 0.29448 0.30088 0.31877 0.32176 0.33932 0.35010 0.35484 0.36194 0.38272 0.38946 0.40706 0.42038 0.45553 0.46297 0.48001 0.48894 0.49991 0.50432 0.51126 0.52930 0.53827 0.54826 0.54962 0.55600 0.56547 0.62797 0.63555 0.64370 0.65749 0.74356 0.90003 0.91980 0.93056 0.94830 0.95103 0.97212 0.97711 0.97952 1.00644 1.01184 1.02771 1.04271 1.05181 1.06928 1.08502 1.09371 1.14824 1.20168 1.22524 1.23124 1.23688 1.26179 1.28619 1.29662 1.32310 1.33480 1.34428 1.36323 1.36744 1.37521 1.38949 1.39696 1.40492 1.41903 1.42703 1.44516 1.44711 1.45600 1.47541 1.51228 1.54208 1.54975 1.58974 1.59900 1.61753 1.62542 1.67053 1.69074 1.70518 1.73181 1.76309 1.77737 1.83252 1.88736 1.97943 1.99230 1.99480 2.01334 2.01741 2.02387 2.10511 2.14213 2.23283 2.24479 2.25601 2.28475 2.32192 2.32906 2.37086 2.41948 2.48690 2.51264 2.55760 2.58398 2.65665 2.67775 2.68708 2.70725 2.78257 2.82061 3.07546 3.08698 3.09861 3.10493 3.10639 3.14312 3.16383 3.20253 3.22158 3.25274 3.27321 3.28635 3.29972 3.30873 3.42410 3.62605 3.65512 3.67849 3.70658 3.73377 3.76984 3.79251 3.79932 3.81197 3.82592 3.84937 3.85280 3.86542 3.87716 3.88786 3.89297 3.90101 3.94442 3.98634 4.07156 4.24338 4.26670 4.37868 4.62284 4.65310 4.95673 4.96622 4.98390 4.99303 5.06795 5.31359 5.34356 5.36863 5.37948 5.47516 5.59671 5.60253 5.62554 5.63365 5.74057 6.30489 6.33134 6.33932 6.36900 6.42596 6.45497 6.56070 6.58118 6.67410 14.53648 49.83719 49.85900 49.87503 49.89269 49.93543 66.81713 66.82945 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.508351 -0.690129 0.287882 -0.543425 0.287478 0.418420 0.259351 -0.769980 0.514137 -0.667402 0.277215 0.396516 -0.573584 0.287792 0.266380 0.787821 -0.426437 -0.297832 -0.322554 0.00000 -6.25990817e-01 8.03947654e-01 3.03452748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5911 2.0434 0.7713 2.7022 -42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530 8.9379 0.4788 -9.4168 0.7834 3.7564 -5.3530 -35.1660 13.0910 -10.3454 9.1103 -9.9255 -10.0418 -9.0885 -0.3062 10.7114 16.4219 -876.2894 -452.6807 -409.9387 -39.5522 15.3976 46.7204 0.6041 7.4538 -7.4731 -218.9051 -282.8672 -142.2762 -40.7134 22.0445 -1.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0700253 3.625E-9 1.624E-5 6.7738207,-2.6397193,-4.1341014,-1.0257545,2.2008837,5.4552859 C01 [X(B1F3H10O5)] 0.596997 0.8778772 -0.0566227 0.000037373 -0.000009468 0.000012536 0.000045574 -0.000012677 -0.000006264 -0.000012109 0.000009702 0.000001910 0.000010241 -0.000005470 0.000005228 -0.000006191 -0.000002449 -0.000010610 -0.000011922 0.000004294 0.000001256 -0.000002666 0.000001145 -0.000001291 -0.000008691 0.000023532 0.000015849 -0.000033078 -0.000020798 -0.000006347 -0.000022717 -0.000005992 -0.000033067 0.000006455 -0.000005358 0.000008709 -0.000001690 0.000020412 0.000020399 -0.000010116 0.000002483 -0.000005820 0.000013817 0.000000273 -0.000004550 0.000000228 0.000004523 0.000012068 -0.000023930 0.000016492 -0.000048170 -0.000004769 -0.000012066 0.000031579 0.000015944 -0.000009032 0.000006493 0.000008246 0.000000454 0.000000091 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 5H2O-BF3/ CONF12 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; Optimization 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.012 1.5778 0.9621 0.9876 1.5715 0.971 0.9637 1.7348 1.7472 1.0121 1.5295 0.9617 0.9881 0.9724 0.9627 1.4483 1.3728 1.3729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.117 117.203 104.917 104.4048 100.6962 110.9773 110.4418 113.8301 112.928 121.8959 105.4237 107.4226 101.1733 117.5294 105.057 106.8271 107.3725 107.8766 109.4031 109.0419 115.9302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 14 13 5 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 172.4347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.5956 173.0099 166.4392 178.3438 185.0089 181.6304 189.6731 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 134.3817 -99.5464 -107.7605 18.3114 135.4904 24.9843 12.8213 -97.6848 -23.2289 105.03 84.2575 -147.4836 -2.7759 118.2303 -129.3337 -8.3276 59.9409 177.217 -57.1686 -67.0282 50.2479 175.8623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00059 0.00199 0.00354 0.00570 0.00798 0.00868 0.01072 0.01468 0.01557 0.01674 0.01824 0.01988 0.02286 0.02443 0.02731 0.02939 0.03034 0.03342 0.03489 0.04246 0.04722 0.05547 0.05854 0.06754 0.07343 0.08042 0.08497 0.09734 0.10393 0.12576 0.13272 0.13841 0.19100 0.19840 0.26553 0.33408 0.34541 0.37205 0.38096 0.41781 0.45168 0.45475 0.49093 0.50015 0.53504 0.53850 0.53990 0.54114 0.81738 0.98859 Angle between quadratic step and forces= 84.27 degrees. 1 2 3 0.00579346 0.00002518 0.00000000 0.00002479 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91240 2.98168 1.81808 1.86632 2.96977 1.83492 1.82110 3.27832 3.30178 1.91257 2.89033 1.81744 1.86719 1.83762 1.81917 2.73682 2.59424 2.59449 1.86954 2.04558 1.83115 1.82221 1.75748 1.93692 1.92757 1.98671 1.97097 2.12748 1.83999 1.87488 1.76581 2.05128 1.83359 1.86448 1.87400 1.88280 1.90944 1.90314 2.02336 3.00955 2.85528 3.01959 2.90491 3.11269 3.22901 3.17005 3.31042 2.34540 -1.73741 -1.88078 0.31959 2.36475 0.43606 0.22377 -1.70492 -0.40542 1.83312 1.47057 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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 -0.00014 0.00069 -0.00006 0.00004 0.00107 -0.00003 -0.00000 0.00056 -0.00026 -0.00025 0.00032 -0.00002 -0.00010 -0.00009 0.00007 -0.00050 0.00023 -0.00005 0.00044 0.00241 0.00001 0.00002 0.00046 -0.00006 -0.00042 -0.00024 -0.00015 -0.00028 0.00033 0.00009 -0.00055 -0.00501 -0.00079 0.00009 -0.00014 -0.00011 0.00003 0.00028 -0.00015 -0.00008 0.00078 -0.00029 -0.00050 0.00021 0.00112 0.00103 0.00001 -0.00771 -0.00874 -0.00555 -0.00657 0.01267 0.01585 0.00951 0.01269 -0.00030 -0.00040 -0.00016 -0.00025 -0.00131 -0.00111 -0.00047 -0.00027 0.00041 0.00043 0.00009 0.00134 0.00136 0.00103 -0.00014 0.00069 -0.00006 0.00004 0.00107 -0.00003 -0.00000 0.00056 -0.00026 -0.00025 0.00032 -0.00002 -0.00010 -0.00009 0.00007 -0.00050 0.00023 -0.00005 0.00044 0.00241 0.00001 0.00002 0.00046 -0.00006 -0.00042 -0.00024 -0.00015 -0.00028 0.00033 0.00009 -0.00055 -0.00501 -0.00080 0.00009 -0.00014 -0.00011 0.00003 0.00028 -0.00015 -0.00008 0.00078 -0.00029 -0.00050 0.00021 0.00112 0.00103 0.00001 -0.00772 -0.00874 -0.00555 -0.00657 0.01267 0.01584 0.00951 0.01268 -0.00030 -0.00040 -0.00016 -0.00025 -0.00131 -0.00111 -0.00047 -0.00027 0.00041 0.00043 0.00009 0.00134 0.00136 0.00103 1.91225 2.98237 1.81802 1.86635 2.97084 1.83489 1.82110 3.27888 3.30153 1.91232 2.89065 1.81742 1.86708 1.83753 1.81925 2.73632 2.59447 2.59444 1.86998 2.04799 1.83116 1.82223 1.75794 1.93685 1.92715 1.98647 1.97081 2.12720 1.84032 1.87497 1.76525 2.04626 1.83279 1.86457 1.87387 1.88269 1.90948 1.90342 2.02321 3.00948 2.85606 3.01930 2.90441 3.11290 3.23013 3.17108 3.31043 2.33769 -1.74615 -1.88632 0.31302 2.37743 0.45190 0.23329 -1.69224 -0.40572 1.83272 1.47041 -2.57433 -0.04976 2.06239 -2.25777 -0.14561 1.04658 3.09345 -0.99769 -1.16852 0.87835 3.07040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000012 0.025188 0.005791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553808e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.4088044881 19 19 19 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) -0.0185722960 0.000000 3.080944 0.000000 3.780209 0.962087 0.000000 3.236276 5.607243 6.481824 0.000000 3.019284 5.006707 5.870078 0.970998 0.000000 3.500944 0.987612 1.568535 5.532960 4.814693 0.000000 3.609477 6.177235 6.994308 0.963687 1.528757 6.129791 0.000000 1.011997 2.578809 3.162711 3.792884 3.351365 2.950963 4.087075 0.000000 1.662499 1.571535 2.185794 4.460239 3.937991 2.060137 4.890732 1.012091 0.000000 1.577835 4.296768 5.075819 2.696403 2.946953 4.690268 3.165454 2.584218 3.122517 0.000000 2.240116 4.407610 5.208221 3.212879 3.499342 4.826287 3.830620 3.218685 3.516475 0.961746 0.000000 2.072463 4.773965 5.616214 1.734812 2.139555 4.986982 2.266115 2.958403 3.583653 0.988073 1.571719 0.000000 4.315289 2.706690 3.232909 5.334554 4.459328 1.747229 5.921383 3.787188 3.227476 5.367558 5.576341 5.343694 0.000000 3.764942 2.954809 3.623564 4.441604 3.536283 2.157983 4.989124 3.297472 2.979908 4.756112 5.064684 4.611106 0.972425 0.000000 4.968433 3.292012 3.609623 5.951674 5.026285 2.352527 6.440583 4.307801 3.793108 6.132253 6.422653 6.084123 0.962666 1.535808 0.000000 2.148080 3.409228 3.982096 3.419801 2.736452 3.354582 3.546437 1.529499 2.137711 3.407039 4.158163 3.336957 3.474906 2.747061 3.783723 0.000000 2.655459 3.575537 4.341048 2.826775 1.920729 3.222396 3.221689 2.391510 2.696620 3.503151 4.068027 3.169643 2.791833 1.863837 3.250388 1.448264 0.000000 3.242040 3.412623 3.709092 4.723596 3.953604 3.235706 4.808790 2.340483 2.543544 4.672135 5.370528 4.690137 3.270939 2.783015 3.247679 1.372814 2.302844 0.000000 2.611792 4.676944 5.228912 3.096090 2.666736 4.708340 2.849517 2.348096 3.241288 3.474031 4.380985 3.237567 4.771912 3.957844 5.040740 1.372944 2.297803 2.327648 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7463,1.1798,-.7978;-2.2585,1.6765,-.3324;-2.9894,1.7363,-.9551;2.7637,-.1721,1.3414;1.8742,-.5572,1.3992;-2.5439,1.0707,.3935;3.2714,-.8163,.8356;-.0368,.6112,-1.0936;-.911,1.0659,-.8626;2.0314,1.8954,-.2269;1.9817,2.7397,.2312;2.44,1.2452,.3948;-2.5639,-.1794,1.6141;-1.6591,-.5282,1.5414;-3.1372,-.9381,1.4646;.03,-.836,-.6031;.0499,-.7875,.8442;-1.1162,-1.4643,-1.0226;1.2097,-1.3783,-1.0494; 1.3187964 0.7901770 0.7175051 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070025343451 -707.070025343 1 7.049482303765e+02 -2.815227039160e+03 8.348185512484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.72D+01 1.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.16D+00 2.58D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.66D-02 2.38D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.35D-04 1.27D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.42D-07 4.46D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.46D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.96D-13 4.97D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.99D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.062 -0.345 56.499 0.704 -1.806 51.679 71.895 -0.209 66.633 0.770 -0.602 62.538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2242.700S Fri Apr 21 22:34:57 2023 -24.66503 -24.64800 -24.64788 -19.18422 -19.15923 -19.15454 -19.15190 -19.14931 -6.87619 -1.21353 -1.16980 -1.16798 -1.08451 -1.05211 -1.04720 -1.03670 -1.03255 -0.60981 -0.59986 -0.57560 -0.56834 -0.56194 -0.55841 -0.53771 -0.51477 -0.50431 -0.45835 -0.45060 -0.43677 -0.42811 -0.41592 -0.41176 -0.40747 -0.39533 -0.39009 -0.38136 -0.37995 -0.35939 -0.35208 -0.34303 -0.34178 -0.02036 0.00101 0.01795 0.03577 0.04904 0.07383 0.07948 0.09228 0.10550 0.11734 0.12626 0.13352 0.14143 0.14378 0.15726 0.16585 0.16689 0.17166 0.17962 0.18544 0.19406 0.20939 0.21517 0.22035 0.23087 0.23328 0.24450 0.24544 0.24687 0.26843 0.27215 0.28137 0.28967 0.29092 0.29448 0.30088 0.31877 0.32176 0.33932 0.35010 0.35484 0.36194 0.38272 0.38946 0.40706 0.42038 0.45553 0.46297 0.48001 0.48894 0.49991 0.50432 0.51126 0.52930 0.53827 0.54826 0.54962 0.55600 0.56547 0.62797 0.63555 0.64370 0.65749 0.74356 0.90003 0.91980 0.93056 0.94830 0.95103 0.97212 0.97711 0.97952 1.00644 1.01184 1.02771 1.04271 1.05181 1.06928 1.08502 1.09371 1.14824 1.20168 1.22524 1.23124 1.23688 1.26179 1.28619 1.29662 1.32310 1.33480 1.34428 1.36323 1.36744 1.37521 1.38949 1.39696 1.40492 1.41903 1.42703 1.44516 1.44711 1.45600 1.47541 1.51228 1.54208 1.54975 1.58974 1.59900 1.61753 1.62542 1.67053 1.69074 1.70518 1.73181 1.76309 1.77737 1.83252 1.88736 1.97943 1.99230 1.99480 2.01334 2.01741 2.02387 2.10511 2.14213 2.23283 2.24479 2.25601 2.28475 2.32192 2.32906 2.37086 2.41948 2.48690 2.51264 2.55760 2.58398 2.65665 2.67775 2.68708 2.70725 2.78257 2.82061 3.07546 3.08698 3.09861 3.10493 3.10639 3.14312 3.16383 3.20253 3.22158 3.25274 3.27321 3.28635 3.29972 3.30873 3.42410 3.62605 3.65512 3.67849 3.70658 3.73376 3.76984 3.79251 3.79932 3.81197 3.82592 3.84937 3.85280 3.86542 3.87716 3.88786 3.89297 3.90101 3.94442 3.98634 4.07156 4.24338 4.26670 4.37868 4.62284 4.65310 4.95673 4.96622 4.98390 4.99303 5.06795 5.31359 5.34356 5.36863 5.37948 5.47516 5.59671 5.60253 5.62554 5.63365 5.74057 6.30489 6.33134 6.33932 6.36900 6.42596 6.45497 6.56070 6.58118 6.67410 14.53648 49.83719 49.85900 49.87503 49.89269 49.93543 66.81713 66.82945 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.508351 -0.690129 0.287882 -0.543425 0.287478 0.418420 0.259351 -0.769980 0.514137 -0.667402 0.277215 0.396516 -0.573584 0.287792 0.266380 0.787821 -0.426437 -0.297832 -0.322554 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.016174 0.003404 0.252508 0.006329 -0.019412 0.787821 -0.426437 -0.297832 -0.322554 0.00000 -6.25990999e-01 8.03947507e-01 3.03452863e-01 6.30620789e+01 -3.45116851e-01 5.64992953e+01 7.03897619e-01 -1.80646615e+00 5.16791380e+01 -5.5015 -4.6480 -0.0003 0.0006 0.0007 5.0293 20.3215 31.0363 58.0083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2850 31.0283 58.0068 62.1720 91.9334 99.0219 143.0960 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.4088044881 19 19 19 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) -0.0185722960 0.000000 3.080944 0.000000 3.780209 0.962087 0.000000 3.236276 5.607243 6.481824 0.000000 3.019284 5.006707 5.870078 0.970998 0.000000 3.500944 0.987612 1.568535 5.532960 4.814693 0.000000 3.609477 6.177235 6.994308 0.963687 1.528757 6.129791 0.000000 1.011997 2.578809 3.162711 3.792884 3.351365 2.950963 4.087075 0.000000 1.662499 1.571535 2.185794 4.460239 3.937991 2.060137 4.890732 1.012091 0.000000 1.577835 4.296768 5.075819 2.696403 2.946953 4.690268 3.165454 2.584218 3.122517 0.000000 2.240116 4.407610 5.208221 3.212879 3.499342 4.826287 3.830620 3.218685 3.516475 0.961746 0.000000 2.072463 4.773965 5.616214 1.734812 2.139555 4.986982 2.266115 2.958403 3.583653 0.988073 1.571719 0.000000 4.315289 2.706690 3.232909 5.334554 4.459328 1.747229 5.921383 3.787188 3.227476 5.367558 5.576341 5.343694 0.000000 3.764942 2.954809 3.623564 4.441604 3.536283 2.157983 4.989124 3.297472 2.979908 4.756112 5.064684 4.611106 0.972425 0.000000 4.968433 3.292012 3.609623 5.951674 5.026285 2.352527 6.440583 4.307801 3.793108 6.132253 6.422653 6.084123 0.962666 1.535808 0.000000 2.148080 3.409228 3.982096 3.419801 2.736452 3.354582 3.546437 1.529499 2.137711 3.407039 4.158163 3.336957 3.474906 2.747061 3.783723 0.000000 2.655459 3.575537 4.341048 2.826775 1.920729 3.222396 3.221689 2.391510 2.696620 3.503151 4.068027 3.169643 2.791833 1.863837 3.250388 1.448264 0.000000 3.242040 3.412623 3.709092 4.723596 3.953604 3.235706 4.808790 2.340483 2.543544 4.672135 5.370528 4.690137 3.270939 2.783015 3.247679 1.372814 2.302844 0.000000 2.611792 4.676944 5.228912 3.096090 2.666736 4.708340 2.849517 2.348096 3.241288 3.474031 4.380985 3.237567 4.771912 3.957844 5.040740 1.372944 2.297803 2.327648 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7463,1.1798,-.7978;-2.2585,1.6765,-.3324;-2.9894,1.7363,-.9551;2.7637,-.1721,1.3414;1.8742,-.5572,1.3992;-2.5439,1.0707,.3935;3.2714,-.8163,.8356;-.0368,.6112,-1.0936;-.911,1.0659,-.8626;2.0314,1.8954,-.2269;1.9817,2.7397,.2312;2.44,1.2452,.3948;-2.5639,-.1794,1.6141;-1.6591,-.5282,1.5414;-3.1372,-.9381,1.4646;.03,-.836,-.6031;.0499,-.7875,.8442;-1.1162,-1.4643,-1.0226;1.2097,-1.3783,-1.0494; 1.3187964 0.7901770 0.7175051 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070025343455 -707.070025343 1 7.049482276974e+02 -2.815227039664e+03 8.348185544313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT34.900S Fri Apr 21 22:35:02 2023 -24.66503 -24.64800 -24.64788 -19.18422 -19.15923 -19.15454 -19.15190 -19.14931 -6.87619 -1.21353 -1.16980 -1.16798 -1.08451 -1.05211 -1.04720 -1.03670 -1.03255 -0.60981 -0.59986 -0.57560 -0.56834 -0.56194 -0.55841 -0.53771 -0.51477 -0.50431 -0.45835 -0.45060 -0.43677 -0.42811 -0.41592 -0.41176 -0.40747 -0.39533 -0.39009 -0.38136 -0.37995 -0.35939 -0.35208 -0.34303 -0.34178 -0.02036 0.00101 0.01795 0.03577 0.04904 0.07383 0.07948 0.09228 0.10550 0.11734 0.12626 0.13352 0.14143 0.14378 0.15726 0.16585 0.16689 0.17166 0.17962 0.18544 0.19406 0.20939 0.21517 0.22035 0.23087 0.23328 0.24450 0.24544 0.24687 0.26843 0.27215 0.28137 0.28967 0.29092 0.29448 0.30088 0.31877 0.32176 0.33932 0.35010 0.35484 0.36194 0.38272 0.38946 0.40706 0.42038 0.45553 0.46297 0.48001 0.48894 0.49991 0.50432 0.51126 0.52930 0.53827 0.54826 0.54962 0.55600 0.56547 0.62797 0.63555 0.64370 0.65749 0.74356 0.90003 0.91980 0.93056 0.94830 0.95103 0.97212 0.97711 0.97952 1.00644 1.01184 1.02771 1.04271 1.05181 1.06928 1.08502 1.09371 1.14824 1.20168 1.22524 1.23124 1.23688 1.26179 1.28619 1.29662 1.32310 1.33480 1.34428 1.36323 1.36744 1.37521 1.38949 1.39696 1.40492 1.41903 1.42703 1.44516 1.44711 1.45600 1.47541 1.51228 1.54208 1.54975 1.58974 1.59900 1.61753 1.62542 1.67053 1.69074 1.70518 1.73181 1.76309 1.77737 1.83252 1.88736 1.97943 1.99230 1.99480 2.01334 2.01741 2.02387 2.10511 2.14213 2.23283 2.24479 2.25601 2.28475 2.32192 2.32906 2.37086 2.41948 2.48690 2.51264 2.55760 2.58398 2.65665 2.67775 2.68708 2.70725 2.78257 2.82061 3.07546 3.08698 3.09861 3.10493 3.10639 3.14312 3.16383 3.20253 3.22158 3.25274 3.27321 3.28635 3.29972 3.30873 3.42410 3.62605 3.65512 3.67849 3.70658 3.73377 3.76984 3.79251 3.79932 3.81197 3.82592 3.84937 3.85280 3.86542 3.87716 3.88786 3.89297 3.90101 3.94442 3.98634 4.07156 4.24338 4.26670 4.37868 4.62284 4.65310 4.95673 4.96622 4.98390 4.99303 5.06795 5.31359 5.34356 5.36863 5.37948 5.47516 5.59671 5.60253 5.62554 5.63365 5.74057 6.30489 6.33134 6.33932 6.36900 6.42596 6.45497 6.56070 6.58118 6.67410 14.53648 49.83719 49.85900 49.87503 49.89269 49.93543 66.81713 66.82945 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.508351 -0.690129 0.287882 -0.543425 0.287478 0.418420 0.259351 -0.769980 0.514137 -0.667401 0.277215 0.396516 -0.573584 0.287792 0.266380 0.787821 -0.426437 -0.297832 -0.322554 -0.00000 -1.5911 2.0434 0.7713 2.7022 -42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530 8.9379 0.4788 -9.4168 0.7834 3.7564 -5.3530 -35.1660 13.0910 -10.3454 9.1103 -9.9255 -10.0418 -9.0886 -0.3062 10.7114 16.4219 -876.2894 -452.6807 -409.9387 -39.5522 15.3976 46.7204 0.6041 7.4538 -7.4731 -218.9052 -282.8672 -142.2762 -40.7134 22.0445 -1.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0700253 RMSD=2.019e-09 Dipole=0.5969968,0.8778773,-0.0566228 Quadrupole=6.7738198,-2.6397196,-4.1341002,-1.0257542,2.2008831,5.4552863 PG=C01 [X(B1F3H10O5)] 0 -0.7388300547 0.9799414816 0.9320056772 0 2.2409986126 1.6908057621 0.6041231382 0 2.9821302282 1.5864879711 1.2086509091 0 -2.7594226498 0.2606259247 -1.4914783279 0 -1.8607845332 -0.0604907683 -1.6708378276 0 2.5288907141 1.3381084455 -0.2722896529 0 -3.2387232625 -0.5211952794 -1.1953035874 0 0.0657029547 0.3750366272 1.0366723252 0 0.9220030095 0.906261786 0.9424471015 0 -2.0545991811 1.7906059523 0.6139841119 0 -2.0377460664 2.7340290358 0.4279094018 0 -2.45701777 1.3417910392 -0.1689032777 0 2.5597963268 0.5093080231 -1.8101264994 0 1.6667935852 0.125212014 -1.8351593768 0 3.1570678583 -0.2403449618 -1.8996378394 0 0.0299137473 -0.8619313627 0.1377866814 0 -0.0200633818 -0.3856544483 -1.2290091641 0 1.2014207772 -1.5487784599 0.3388589533 0 -1.1249931942 -1.5507966558 0.4146066216 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 568.4088044881 19 19 19 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) -0.0185722960 0.000000 3.080944 0.000000 3.780209 0.962087 0.000000 3.236276 5.607243 6.481824 0.000000 3.019284 5.006707 5.870078 0.970998 0.000000 3.500944 0.987612 1.568535 5.532960 4.814693 0.000000 3.609477 6.177235 6.994308 0.963687 1.528757 6.129791 0.000000 1.011997 2.578809 3.162711 3.792884 3.351365 2.950963 4.087075 0.000000 1.662499 1.571535 2.185794 4.460239 3.937991 2.060137 4.890732 1.012091 0.000000 1.577835 4.296768 5.075819 2.696403 2.946953 4.690268 3.165454 2.584218 3.122517 0.000000 2.240116 4.407610 5.208221 3.212879 3.499342 4.826287 3.830620 3.218685 3.516475 0.961746 0.000000 2.072463 4.773965 5.616214 1.734812 2.139555 4.986982 2.266115 2.958403 3.583653 0.988073 1.571719 0.000000 4.315289 2.706690 3.232909 5.334554 4.459328 1.747229 5.921383 3.787188 3.227476 5.367558 5.576341 5.343694 0.000000 3.764942 2.954809 3.623564 4.441604 3.536283 2.157983 4.989124 3.297472 2.979908 4.756112 5.064684 4.611106 0.972425 0.000000 4.968433 3.292012 3.609623 5.951674 5.026285 2.352527 6.440583 4.307801 3.793108 6.132253 6.422653 6.084123 0.962666 1.535808 0.000000 2.148080 3.409228 3.982096 3.419801 2.736452 3.354582 3.546437 1.529499 2.137711 3.407039 4.158163 3.336957 3.474906 2.747061 3.783723 0.000000 2.655459 3.575537 4.341048 2.826775 1.920729 3.222396 3.221689 2.391510 2.696620 3.503151 4.068027 3.169643 2.791833 1.863837 3.250388 1.448264 0.000000 3.242040 3.412623 3.709092 4.723596 3.953604 3.235706 4.808790 2.340483 2.543544 4.672135 5.370528 4.690137 3.270939 2.783015 3.247679 1.372814 2.302844 0.000000 2.611792 4.676944 5.228912 3.096090 2.666736 4.708340 2.849517 2.348096 3.241288 3.474031 4.380985 3.237567 4.771912 3.957844 5.040740 1.372944 2.297803 2.327648 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7463,1.1798,-.7978;-2.2585,1.6765,-.3324;-2.9894,1.7363,-.9551;2.7637,-.1721,1.3414;1.8742,-.5572,1.3992;-2.5439,1.0707,.3935;3.2714,-.8163,.8356;-.0368,.6112,-1.0936;-.911,1.0659,-.8626;2.0314,1.8954,-.2269;1.9817,2.7397,.2312;2.44,1.2452,.3948;-2.5639,-.1794,1.6141;-1.6591,-.5282,1.5414;-3.1372,-.9381,1.4646;.03,-.836,-.6031;.0499,-.7875,.8442;-1.1162,-1.4643,-1.0226;1.2097,-1.3783,-1.0494; 1.3187964 0.7901770 0.7175051 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070025343455 -707.070025343 1 7.049482276974e+02 -2.815227039664e+03 8.348185544313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.7999 158.96 0.0342 0.000 40 42 0.63493 40 43 -0.20687 41 42 -0.18346 -706.783385055 2 Singlet-A 7.8910 157.12 0.0616 0.000 40 42 0.17816 41 42 0.59911 41 43 0.30527 3 Singlet-A 8.1023 153.02 0.0600 0.000 39 42 0.62606 39 43 0.24659 41 44 -0.10118 4 Singlet-A 8.2227 150.78 0.0577 0.000 38 42 0.63892 38 43 -0.19056 40 44 -0.14377 5 Singlet-A 8.5512 144.99 0.0112 0.000 41 42 -0.31705 41 43 0.59166 6 Singlet-A 8.6603 143.16 0.0031 0.000 40 42 0.22640 40 43 0.63499 40 44 0.11503 7 Singlet-A 8.7860 141.12 0.0081 0.000 36 42 0.19574 37 42 0.22553 39 42 -0.26869 39 43 0.50343 41 44 -0.15013 41 45 -0.12354 8 Singlet-A 8.9113 139.13 0.0072 0.000 36 42 -0.21418 37 42 -0.11606 38 42 0.21133 38 43 0.23600 39 42 -0.10162 39 43 0.14819 40 43 -0.10082 40 44 0.43971 40 45 -0.17538 41 44 -0.19990 9 Singlet-A 8.9794 138.08 0.0040 0.000 37 42 0.61977 39 43 -0.20423 40 44 0.19977 10 Singlet-A 9.0292 137.31 0.0049 0.000 36 42 0.57562 37 42 -0.18281 39 43 -0.16986 40 44 0.18772 41 44 -0.19212 11 Singlet-A 9.0350 137.23 0.0023 0.000 36 42 0.15497 39 43 0.23770 40 44 0.25361 41 43 0.12755 41 44 0.52319 41 45 0.19531 12 Singlet-A 9.1009 136.23 0.0047 0.000 36 42 0.19411 38 42 0.14464 38 43 0.59553 40 44 -0.20792 13 Singlet-A 9.2419 134.15 0.0019 0.000 35 42 0.25197 39 44 0.57160 39 45 0.22166 39 46 0.11160 14 Singlet-A 9.2609 133.88 0.0065 0.000 35 42 0.62794 39 44 -0.22751 41 44 -0.11555 15 Singlet-A 9.3818 132.15 0.0164 0.000 33 43 0.10166 34 42 0.67756 16 Singlet-A 9.4229 131.58 0.0033 0.000 38 43 0.10856 38 44 0.64288 38 45 -0.18087 17 Singlet-A 9.5342 130.04 0.0015 0.000 40 45 0.11661 41 44 -0.26368 41 45 0.58520 41 47 -0.10208 18 Singlet-A 9.5811 129.40 0.0046 0.000 33 42 -0.33130 34 43 -0.12101 36 43 0.29222 37 43 0.41702 40 44 -0.11554 40 45 -0.17679 41 45 0.18989 19 Singlet-A 9.6353 128.68 0.0051 0.000 32 42 -0.14380 36 43 -0.39715 37 43 0.48787 40 45 0.21839 20 Singlet-A 9.6610 128.33 0.0031 0.000 33 42 -0.41810 34 43 -0.13074 35 43 -0.18011 37 43 -0.17328 40 44 0.13617 40 45 0.42625 PT2219.400S Fri Apr 21 22:39:40 2023 -24.66503 -24.64800 -24.64788 -19.18422 -19.15923 -19.15454 -19.15190 -19.14931 -6.87619 -1.21353 -1.16980 -1.16798 -1.08451 -1.05211 -1.04720 -1.03670 -1.03255 -0.60981 -0.59986 -0.57560 -0.56834 -0.56194 -0.55841 -0.53771 -0.51477 -0.50431 -0.45835 -0.45060 -0.43677 -0.42811 -0.41592 -0.41176 -0.40747 -0.39533 -0.39009 -0.38136 -0.37995 -0.35939 -0.35208 -0.34303 -0.34178 -0.02036 0.00101 0.01795 0.03577 0.04904 0.07383 0.07948 0.09228 0.10550 0.11734 0.12626 0.13352 0.14143 0.14378 0.15726 0.16585 0.16689 0.17166 0.17962 0.18544 0.19406 0.20939 0.21517 0.22035 0.23087 0.23328 0.24450 0.24544 0.24687 0.26843 0.27215 0.28137 0.28967 0.29092 0.29448 0.30088 0.31877 0.32176 0.33932 0.35010 0.35484 0.36194 0.38272 0.38946 0.40706 0.42038 0.45553 0.46297 0.48001 0.48894 0.49991 0.50432 0.51126 0.52930 0.53827 0.54826 0.54962 0.55600 0.56547 0.62797 0.63555 0.64370 0.65749 0.74356 0.90003 0.91980 0.93056 0.94830 0.95103 0.97212 0.97711 0.97952 1.00644 1.01184 1.02771 1.04271 1.05181 1.06928 1.08502 1.09371 1.14824 1.20168 1.22524 1.23124 1.23688 1.26179 1.28619 1.29662 1.32310 1.33480 1.34428 1.36323 1.36744 1.37521 1.38949 1.39696 1.40492 1.41903 1.42703 1.44516 1.44711 1.45600 1.47541 1.51228 1.54208 1.54975 1.58974 1.59900 1.61753 1.62542 1.67053 1.69074 1.70518 1.73181 1.76309 1.77737 1.83252 1.88736 1.97943 1.99230 1.99480 2.01334 2.01741 2.02387 2.10511 2.14213 2.23283 2.24479 2.25601 2.28475 2.32192 2.32906 2.37086 2.41948 2.48690 2.51264 2.55760 2.58398 2.65665 2.67775 2.68708 2.70725 2.78257 2.82061 3.07546 3.08698 3.09861 3.10493 3.10639 3.14312 3.16383 3.20253 3.22158 3.25274 3.27321 3.28635 3.29972 3.30873 3.42410 3.62605 3.65512 3.67849 3.70658 3.73377 3.76984 3.79251 3.79932 3.81197 3.82592 3.84937 3.85280 3.86542 3.87716 3.88786 3.89297 3.90101 3.94442 3.98634 4.07156 4.24338 4.26670 4.37868 4.62284 4.65310 4.95673 4.96622 4.98390 4.99303 5.06795 5.31359 5.34356 5.36863 5.37948 5.47516 5.59671 5.60253 5.62554 5.63365 5.74057 6.30489 6.33134 6.33932 6.36900 6.42596 6.45497 6.56070 6.58118 6.67410 14.53648 49.83719 49.85900 49.87503 49.89269 49.93543 66.81713 66.82945 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.508351 -0.690129 0.287882 -0.543425 0.287478 0.418420 0.259351 -0.769980 0.514137 -0.667401 0.277215 0.396516 -0.573584 0.287792 0.266380 0.787821 -0.426437 -0.297832 -0.322554 -0.00000 -1.5911 2.0434 0.7713 2.7022 -42.4866 -50.9457 -60.8413 0.7834 3.7564 -5.3530 8.9379 0.4788 -9.4168 0.7834 3.7564 -5.3530 -35.1660 13.0910 -10.3454 9.1103 -9.9255 -10.0418 -9.0886 -0.3062 10.7114 16.4219 -876.2894 -452.6807 -409.9387 -39.5522 15.3976 46.7204 0.6041 7.4538 -7.4731 -218.9052 -282.8672 -142.2762 -40.7134 22.0445 -1.5034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0700253 RMSD=2.019e-09 PG=C01 [X(B1F3H10O5)] 0 -0.7388300547 0.9799414816 0.9320056772 0 2.2409986126 1.6908057621 0.6041231382 0 2.9821302282 1.5864879711 1.2086509091 0 -2.7594226498 0.2606259247 -1.4914783279 0 -1.8607845332 -0.0604907683 -1.6708378276 0 2.5288907141 1.3381084455 -0.2722896529 0 -3.2387232625 -0.5211952794 -1.1953035874 0 0.0657029547 0.3750366272 1.0366723252 0 0.9220030095 0.906261786 0.9424471015 0 -2.0545991811 1.7906059523 0.6139841119 0 -2.0377460664 2.7340290358 0.4279094018 0 -2.45701777 1.3417910392 -0.1689032777 0 2.5597963268 0.5093080231 -1.8101264994 0 1.6667935852 0.125212014 -1.8351593768 0 3.1570678583 -0.2403449618 -1.8996378394 0 0.0299137473 -0.8619313627 0.1377866814 0 -0.0200633818 -0.3856544483 -1.2290091641 0 1.2014207772 -1.5487784599 0.3388589533 0 -1.1249931942 -1.5507966558 0.4146066216 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7388,.9799,.932;2.241,1.6908,.6041;2.9821,1.5865,1.2087;-2.7594,.2606,-1.4915;-1.8608,-.0605,-1.6708;2.5289,1.3381,-.2723;-3.2387,-.5212,-1.1953;.0657,.375,1.0367;.922,.9063,.9424;-2.0546,1.7906,.614;-2.0377,2.734,.4279;-2.457,1.3418,-.1689;2.5598,.5093,-1.8101;1.6668,.1252,-1.8352;3.1571,-.2403,-1.8996;.0299,-.8619,.1378;-.0201,-.3857,-1.229;1.2014,-1.5488,.3389;-1.125,-1.5508,.4146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 568.4088044881 19 19 19 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) -0.0185722960 0.000000 3.080944 0.000000 3.780209 0.962087 0.000000 3.236276 5.607243 6.481824 0.000000 3.019284 5.006707 5.870078 0.970998 0.000000 3.500944 0.987612 1.568535 5.532960 4.814693 0.000000 3.609477 6.177235 6.994308 0.963687 1.528757 6.129791 0.000000 1.011997 2.578809 3.162711 3.792884 3.351365 2.950963 4.087075 0.000000 1.662499 1.571535 2.185794 4.460239 3.937991 2.060137 4.890732 1.012091 0.000000 1.577835 4.296768 5.075819 2.696403 2.946953 4.690268 3.165454 2.584218 3.122517 0.000000 2.240116 4.407610 5.208221 3.212879 3.499342 4.826287 3.830620 3.218685 3.516475 0.961746 0.000000 2.072463 4.773965 5.616214 1.734812 2.139555 4.986982 2.266115 2.958403 3.583653 0.988073 1.571719 0.000000 4.315289 2.706690 3.232909 5.334554 4.459328 1.747229 5.921383 3.787188 3.227476 5.367558 5.576341 5.343694 0.000000 3.764942 2.954809 3.623564 4.441604 3.536283 2.157983 4.989124 3.297472 2.979908 4.756112 5.064684 4.611106 0.972425 0.000000 4.968433 3.292012 3.609623 5.951674 5.026285 2.352527 6.440583 4.307801 3.793108 6.132253 6.422653 6.084123 0.962666 1.535808 0.000000 2.148080 3.409228 3.982096 3.419801 2.736452 3.354582 3.546437 1.529499 2.137711 3.407039 4.158163 3.336957 3.474906 2.747061 3.783723 0.000000 2.655459 3.575537 4.341048 2.826775 1.920729 3.222396 3.221689 2.391510 2.696620 3.503151 4.068027 3.169643 2.791833 1.863837 3.250388 1.448264 0.000000 3.242040 3.412623 3.709092 4.723596 3.953604 3.235706 4.808790 2.340483 2.543544 4.672135 5.370528 4.690137 3.270939 2.783015 3.247679 1.372814 2.302844 0.000000 2.611792 4.676944 5.228912 3.096090 2.666736 4.708340 2.849517 2.348096 3.241288 3.474031 4.380985 3.237567 4.771912 3.957844 5.040740 1.372944 2.297803 2.327648 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.7463,1.1798,-.7978;-2.2585,1.6765,-.3324;-2.9894,1.7363,-.9551;2.7637,-.1721,1.3414;1.8742,-.5572,1.3992;-2.5439,1.0707,.3935;3.2714,-.8163,.8356;-.0368,.6112,-1.0936;-.911,1.0659,-.8626;2.0314,1.8954,-.2269;1.9817,2.7397,.2312;2.44,1.2452,.3948;-2.5639,-.1794,1.6141;-1.6591,-.5282,1.5414;-3.1372,-.9381,1.4646;.03,-.836,-.6031;.0499,-.7875,.8442;-1.1162,-1.4643,-1.0226;1.2097,-1.3783,-1.0494; 1.3187964 0.7901770 0.7175051 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= 441 RedAO= T EigKep= 4.42D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.074078573922 -707.109332798547 -0.035254224625 -707.109511989459 -0.000179190913 -707.109783520364 -0.000271530904 -707.109799063761 -0.000015543397 -707.109800081717 -0.000001017955 -707.109800147196 -0.000000065480 -707.109800157388 -0.000000010192 -707.109800157443 -0.000000000055 -707.109800157473 -0.000000000030 -707.109800157 10 7.048322002686e+02 -2.815418607852e+03 8.350863752342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT990.200S Fri Apr 21 22:41:44 2023 -24.66126 -24.64451 -24.64431 -19.18081 -19.15789 -19.15360 -19.15061 -19.14833 -6.86413 -1.20786 -1.16501 -1.16278 -1.08075 -1.04957 -1.04469 -1.03402 -1.03012 -0.60609 -0.59496 -0.57298 -0.56594 -0.55909 -0.55564 -0.53342 -0.51014 -0.49991 -0.45667 -0.44893 -0.43476 -0.42642 -0.41502 -0.40932 -0.40606 -0.39350 -0.38800 -0.37954 -0.37777 -0.35842 -0.35152 -0.34248 -0.34146 -0.02001 0.00087 0.01702 0.03519 0.04820 0.07326 0.07827 0.09094 0.10351 0.11466 0.12475 0.13134 0.13949 0.14273 0.15432 0.16272 0.16535 0.16897 0.17556 0.17682 0.18901 0.20452 0.20932 0.21853 0.22676 0.22946 0.23382 0.24067 0.24351 0.25348 0.26527 0.27410 0.27629 0.28305 0.28898 0.29704 0.30064 0.30960 0.31698 0.33177 0.34225 0.35825 0.37372 0.37731 0.40178 0.41173 0.41372 0.41872 0.42208 0.45322 0.46264 0.47052 0.48563 0.49633 0.50378 0.50687 0.50848 0.52421 0.52836 0.54474 0.54885 0.55720 0.59548 0.59801 0.61001 0.61427 0.62804 0.63623 0.65678 0.67995 0.69467 0.70640 0.72324 0.73726 0.76830 0.77175 0.79273 0.79992 0.81132 0.81519 0.81982 0.83797 0.85690 0.86203 0.87771 0.89617 0.90650 0.93136 0.93789 0.94406 0.95505 0.96283 0.97570 0.98712 1.00385 1.01417 1.02477 1.02720 1.04209 1.04958 1.07603 1.08434 1.09527 1.10212 1.11477 1.12552 1.13310 1.14896 1.15789 1.18107 1.18335 1.19994 1.20056 1.21786 1.22318 1.24406 1.25366 1.26738 1.27359 1.27729 1.29946 1.30898 1.31921 1.32491 1.35200 1.36067 1.36433 1.37560 1.37886 1.39708 1.40346 1.42252 1.43234 1.44776 1.46151 1.47250 1.48009 1.49028 1.49990 1.51639 1.52873 1.54866 1.55473 1.57378 1.59157 1.59584 1.60314 1.62720 1.64662 1.65594 1.66756 1.68644 1.70073 1.71317 1.73663 1.75483 1.79268 1.80981 1.82128 1.84719 1.86929 1.89937 1.98548 2.01267 2.02953 2.06215 2.13187 2.15086 2.16489 2.19632 2.21065 2.24151 2.26409 2.26762 2.31965 2.38822 2.49613 2.55385 2.58419 2.64028 2.65201 2.70403 2.71686 2.74537 2.76445 2.76914 2.77760 2.80429 2.81697 2.86881 2.87105 2.98691 3.03562 3.09164 3.12071 3.12900 3.15394 3.17516 3.21228 3.24954 3.27054 3.28154 3.32093 3.34260 3.35286 3.36261 3.37208 3.39452 3.40190 3.42424 3.44119 3.45919 3.48726 3.49597 3.50032 3.51433 3.52886 3.61156 3.61439 3.65877 3.69797 3.71415 3.76775 3.78008 3.78890 3.94096 4.00136 4.01059 4.02420 4.03118 4.12147 4.14337 4.15543 4.18294 4.19370 4.24116 4.25831 4.27301 4.31546 4.33248 4.37945 4.60088 4.60673 4.60939 4.61303 4.64551 4.65448 4.66424 4.69458 4.70050 4.70765 4.72380 4.74836 4.76228 4.77153 4.78563 4.80535 4.82206 4.83054 4.87213 4.89117 4.93654 4.95750 4.96345 4.97213 5.02968 5.04088 5.05302 5.05712 5.06276 5.08794 5.12080 5.12738 5.13630 5.15514 5.16794 5.19461 5.22711 5.24053 5.24294 5.27179 5.27937 5.29309 5.31235 5.35989 5.37184 5.37716 5.38550 5.40181 5.42809 5.44485 5.46974 5.47875 5.52504 5.54301 5.55414 5.59173 5.59346 5.59737 5.60765 5.67237 5.70204 5.71708 5.73767 5.75075 5.76240 5.77890 5.79191 5.84299 5.90517 6.07549 6.39787 6.45123 6.50461 6.52156 6.53696 6.61493 6.64423 6.65044 6.65110 6.65521 6.67661 6.71258 6.74033 6.75336 6.78688 6.85492 6.86712 6.89952 6.91704 6.92885 6.94486 6.95101 6.98383 6.99637 7.01532 7.03028 7.04500 7.04981 7.09592 7.11282 7.20104 7.24608 7.31256 7.36593 7.43309 7.45538 7.49008 7.62386 7.99720 8.03901 14.35102 14.35848 14.36312 14.36491 14.38331 14.38731 14.40407 14.41829 14.42214 14.43056 14.44925 14.45339 14.45886 14.46877 14.58393 14.64617 14.65166 14.65642 14.66572 14.78586 14.94894 15.02100 15.02898 15.06632 15.07276 16.02786 19.32349 19.34505 19.35640 19.37207 19.38201 19.38807 19.40327 19.42174 19.44674 19.46649 19.52774 19.54774 19.60121 19.60841 19.62294 49.98384 49.99269 49.99906 50.00535 50.08236 66.99439 67.05169 67.09067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.563229 -0.687312 0.236113 -0.572213 0.316111 0.447338 0.240854 -1.043242 0.581767 -0.667872 0.229071 0.436215 -0.600046 0.337265 0.235998 1.087930 -0.453927 -0.350249 -0.337032 -0.00000 -1.4899 2.1870 0.8083 2.7670 -42.1886 -50.6533 -60.0060 0.7268 3.5189 -5.1830 8.7607 0.2960 -9.0567 0.7268 3.5189 -5.1830 -33.2872 13.5285 -9.6350 8.6394 -8.9606 -8.8209 -8.7213 0.1930 10.0915 15.6915 -874.1681 -450.4844 -405.6675 -37.8227 14.7121 45.1012 0.6679 7.1851 -6.3867 -218.9761 -277.3277 -141.9762 -39.1376 20.8125 -1.5604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1098002 RMSD=2.074e-09 Dipole=0.5553407,0.9348097,-0.0532604 Quadrupole=6.6329878,-2.6620412,-3.9709466,-0.9389643,2.0553144,5.2306628 PG=C01 [X(B1F3H10O5)] 0 -0.7388300547 0.9799414816 0.9320056772 0 2.2409986126 1.6908057621 0.6041231382 0 2.9821302282 1.5864879711 1.2086509091 0 -2.7594226498 0.2606259247 -1.4914783279 0 -1.8607845332 -0.0604907683 -1.6708378276 0 2.5288907141 1.3381084455 -0.2722896529 0 -3.2387232625 -0.5211952794 -1.1953035874 0 0.0657029547 0.3750366272 1.0366723252 0 0.9220030095 0.906261786 0.9424471015 0 -2.0545991811 1.7906059523 0.6139841119 0 -2.0377460664 2.7340290358 0.4279094018 0 -2.45701777 1.3417910392 -0.1689032777 0 2.5597963268 0.5093080231 -1.8101264994 0 1.6667935852 0.125212014 -1.8351593768 0 3.1570678583 -0.2403449618 -1.8996378394 0 0.0299137473 -0.8619313627 0.1377866814 0 -0.0200633818 -0.3856544483 -1.2290091641 0 1.2014207772 -1.5487784599 0.3388589533 0 -1.1249931942 -1.5507966558 0.4146066216