Gaussian 16 GINC-CIBELES2-104 LAMSABHI Optimization 5H2O-BF3/ CONF8 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.44;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070902/Gau-27817.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070902/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF8/op #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/ CONF8 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 1.0222 1.5212 0.9597 0.987 1.5355 0.9655 0.9594 1.7246 1.7196 1.0175 1.5282 0.9613 0.9858 0.9608 0.9664 1.3854 1.4066 1.3665 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 19 106.2454 112.9579 103.5688 105.4253 101.8578 112.6345 112.5634 113.1295 116.1469 107.1322 103.4845 105.5288 108.2983 100.0815 104.0292 107.0502 108.7769 106.6644 109.5968 113.685 110.8544 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 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6598 180.7612 169.2963 185.097 168.6934 186.8734 171.5526 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 -107.1185 120.5983 139.5494 7.2662 165.2489 -88.0739 -78.4655 28.2118 -20.9693 88.7104 89.2844 -161.0358 160.576 -89.6456 -66.899 42.8794 168.1836 -73.4697 46.1512 -59.4012 58.9455 178.5664 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 404 267 564.5237025810 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= 2.34D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 29 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00186 0.00363 0.00439 0.00685 0.00890 0.01251 0.01562 0.02247 0.02443 0.02776 0.03251 0.03334 0.04317 0.04517 0.04890 0.05278 0.06184 0.06722 0.07458 0.07790 0.08406 0.09171 0.10266 0.10886 0.10987 0.12408 0.13810 0.14750 0.15516 0.16859 0.17561 0.22999 0.25222 0.26299 0.31164 0.34233 0.42219 0.43720 0.45127 0.50016 0.50358 0.52414 0.54126 0.54540 0.55317 0.55449 0.55717 0.57350 1.00515 1.11904 -3.48985178e-09 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 1.91788 2.95380 1.81794 1.86669 2.98893 1.83892 1.81696 3.27950 3.26521 1.90899 2.89660 1.81958 1.86376 1.81842 1.83847 2.63991 2.68422 2.58703 1.86610 2.07996 1.84361 1.86073 1.79403 2.17670 1.94922 1.96527 1.99801 1.98280 1.82349 1.85720 2.07786 1.75227 1.84441 1.86201 1.88155 1.86961 1.90465 1.99645 1.94413 3.02635 2.97425 3.12023 2.90754 3.17326 2.91152 3.27018 2.94541 -1.75271 2.29218 2.45379 0.21549 2.40227 -1.93744 -1.70934 0.23414 -0.15276 1.88505 1.88794 -2.35744 2.72759 -1.56321 -1.31621 0.67617 3.05486 -1.18452 0.90960 -0.97696 1.06684 -3.12223 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00020 0.00000 -0.00002 0.00011 -0.00001 -0.00000 0.00007 0.00014 -0.00002 0.00006 -0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00010 0.00001 -0.00004 -0.00014 -0.00006 0.00001 -0.00000 0.00005 0.00001 -0.00005 0.00001 0.00003 -0.00000 -0.00003 0.00016 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00004 0.00006 -0.00008 0.00010 0.00001 0.00000 -0.00004 0.00012 0.00016 0.00031 0.00035 -0.00022 -0.00012 -0.00043 -0.00033 -0.00020 -0.00019 -0.00019 -0.00018 0.00020 0.00017 0.00020 0.00017 -0.00013 -0.00011 -0.00006 -0.00016 -0.00014 -0.00009 0.00002 -0.00011 -0.00000 0.00000 -0.00009 -0.00001 -0.00000 0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00004 -0.00001 0.00005 -0.00013 0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00003 -0.00011 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00012 -0.00003 0.00005 0.00008 -0.00003 -0.00009 -0.00000 -0.00000 0.00009 0.00012 0.00000 0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00007 0.00013 0.00005 0.00012 0.00006 0.00011 -0.00004 0.00001 -0.00014 -0.00012 -0.00014 -0.00018 -0.00016 -0.00018 -0.00002 0.00009 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00009 0.00009 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00009 0.00002 -0.00001 -0.00012 -0.00001 -0.00000 0.00004 -0.00008 0.00001 -0.00008 -0.00001 0.00006 0.00003 -0.00000 0.00005 0.00006 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00008 0.00002 0.00011 -0.00000 0.00007 -0.00008 0.00000 -0.00004 0.00021 0.00028 0.00031 0.00038 -0.00023 -0.00013 -0.00041 -0.00031 -0.00013 -0.00006 -0.00014 -0.00007 0.00026 0.00028 0.00016 0.00018 -0.00026 -0.00023 -0.00020 -0.00033 -0.00030 -0.00027 1.91786 2.95389 1.81794 1.86668 2.98895 1.83890 1.81696 3.27959 3.26529 1.90899 2.89659 1.81958 1.86375 1.81841 1.83847 2.63995 2.68413 2.58705 1.86610 2.07984 1.84359 1.86073 1.79407 2.17662 1.94924 1.96518 1.99800 1.98286 1.82353 1.85720 2.07792 1.75232 1.84445 1.86200 1.88156 1.86958 1.90468 1.99642 1.94416 3.02627 2.97426 3.12034 2.90754 3.17333 2.91144 3.27018 2.94537 -1.75250 2.29245 2.45410 0.21588 2.40203 -1.93757 -1.70975 0.23383 -0.15289 1.88499 1.88780 -2.35751 2.72785 -1.56293 -1.31606 0.67635 3.05460 -1.18475 0.90940 -0.97730 1.06654 -3.12250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001231 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.436250e-09 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 1.0149 1.5631 0.962 0.9878 1.5817 0.9731 0.9615 1.7354 1.7279 1.0102 1.5328 0.9629 0.9863 0.9623 0.9729 1.397 1.4204 1.369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 106.9197 119.1731 105.6308 106.612 102.7902 124.7156 111.6822 112.6015 114.4777 113.6062 104.4783 106.4097 119.0529 100.3974 105.6771 106.6855 107.805 107.1209 109.1284 114.3882 111.3905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 5 4 7 -1 -1 -1 -1 -2 -2 -2 173.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4119 178.7763 166.59 181.8145 166.8179 187.3676 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 -100.4229 131.3321 140.5918 12.3468 137.6397 -111.0071 -97.938 13.4151 -8.7523 108.0052 108.171 -135.0714 156.2795 -89.5655 -75.4135 38.7415 175.0307 -67.8681 52.1161 -55.9758 61.1254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183263710 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.4401;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; 0.000000 3.133987 0.000000 3.677291 0.959742 0.000000 3.207452 5.202670 6.067120 0.000000 3.029800 4.811351 5.694667 0.965500 0.000000 3.644283 0.987019 1.557343 5.388992 4.851853 0.000000 3.652231 5.139005 6.037774 0.959392 1.531463 5.316538 0.000000 1.022221 2.549086 3.062486 3.780490 3.359859 2.903921 4.181635 0.000000 1.696617 1.535515 2.104414 4.216370 3.811719 2.010762 4.405973 1.017527 0.000000 1.521154 4.389938 4.952478 2.693075 2.970563 4.971810 3.199141 2.536604 3.121500 0.000000 2.024730 5.109383 5.610721 3.115074 3.361989 5.654599 3.798815 2.946613 3.717525 0.961303 0.000000 1.996253 4.631934 5.334040 1.724550 2.142556 5.085509 2.273322 2.891857 3.439530 0.985792 1.550258 0.000000 4.643065 2.688327 3.132091 5.873354 5.124334 1.719590 5.850213 3.779880 3.208397 6.000754 6.574072 5.949383 0.000000 4.746616 3.126263 3.761111 5.416034 4.645954 2.217562 5.322844 3.999441 3.515933 5.966786 6.568116 5.758142 0.960801 0.000000 4.311984 2.939149 3.349269 5.717760 4.909042 2.114905 5.852331 3.374001 3.022252 5.723513 6.176555 5.716764 0.966442 1.518995 0.000000 2.146488 3.435280 4.049030 3.647312 2.917172 3.352557 4.172536 1.528152 2.177395 3.341983 3.550900 3.348887 3.495761 3.533168 2.860533 0.000000 3.245313 3.529487 3.942607 4.971575 4.173306 3.193931 5.424613 2.344393 2.652284 4.606461 4.786802 4.707348 2.902854 3.188027 2.027306 1.385423 0.000000 2.760618 3.594714 4.418971 2.955684 2.073027 3.344910 3.290706 2.386973 2.693415 3.664071 4.065546 3.306281 3.262499 2.919528 2.889838 1.406624 2.281494 0.000000 2.506411 4.668852 5.227005 3.629203 3.010783 4.691738 4.395993 2.323860 3.247820 3.235085 3.072354 3.247410 4.821319 4.813997 4.113895 1.366527 2.303873 2.283542 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:-1.0138,.7787,-1.0274;1.7833,2.0295,-.369;2.3217,2.3248,-1.1066;-2.7034,.3577,1.6663;-1.9391,-.2323,1.6748;2.3606,1.4443,.1774;-2.4985,1.0497,2.2984;-.0627,.4042,-1.0387;.6354,1.1043,-.798;-2.4842,1.1468,-.8992;-2.9806,.5195,-1.4322;-2.6963,.9235,.0372;3.1245,.1259,.9743;2.6985,.0007,1.8264;2.7968,-.6086,.4384;.0607,-.9424,-.3268;1.3073,-1.4569,-.6442;-.0226,-.7301,1.0612;-.979,-1.7137,-.7642; 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0.000000 3.148607 0.000000 3.753060 0.962013 0.000000 3.197135 5.115568 5.998529 0.000000 2.967551 4.608039 5.529598 0.973113 0.000000 3.686394 0.987810 1.566641 5.339315 4.689304 0.000000 3.895072 5.358124 6.252103 0.961496 1.551259 5.553488 0.000000 1.014898 2.587158 3.189323 3.758129 3.278722 2.968166 4.421237 0.000000 1.675733 1.581674 2.215978 4.161965 3.666447 2.078315 4.651510 1.010194 0.000000 1.563086 4.372570 4.968179 2.693154 2.966042 4.995007 3.368749 2.573605 3.112005 0.000000 2.139105 5.175029 5.723686 3.156641 3.481744 5.779511 3.927210 3.090937 3.797630 0.962879 0.000000 2.046165 4.613038 5.338244 1.735438 2.169428 5.112448 2.415943 2.940583 3.443320 0.986259 1.560898 0.000000 4.677850 2.691253 3.173920 5.856094 5.014605 1.727873 6.075759 3.824574 3.251200 6.048805 6.748407 6.011516 0.000000 5.103669 3.290436 3.885783 5.735888 4.875091 2.350817 5.842501 4.346683 3.829497 6.346769 7.074124 6.161140 0.962265 0.000000 4.249334 2.934365 3.481198 5.527734 4.641333 2.130444 5.881753 3.339146 2.998692 5.671181 6.272504 5.651557 0.972877 1.542199 0.000000 2.138989 3.431805 4.164933 3.580094 2.824089 3.379370 4.289945 1.532814 2.157121 3.391295 3.764243 3.396979 3.513937 3.849725 2.773823 0.000000 3.250770 3.464506 4.041523 4.876301 4.035619 3.120983 5.498984 2.351743 2.606396 4.675040 5.048891 4.757605 2.767642 3.258762 1.851537 1.396980 0.000000 2.703416 3.572968 4.477364 2.768546 1.842571 3.392867 3.275291 2.387182 2.676757 3.595416 4.142226 3.230477 3.387480 3.372427 2.863939 1.420425 2.295566 0.000000 2.548299 4.685985 5.362407 3.669449 3.080919 4.725110 4.543996 2.336489 3.241222 3.389351 3.407301 3.405979 4.819627 5.119073 4.000985 1.368999 2.324885 2.304390 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:-1.0405,.7495,-1.053;1.7305,2.0475,-.311;2.2589,2.5354,-.95;-2.6348,.2689,1.6763;-1.779,-.194,1.6619;2.3523,1.4708,.1955;-2.6574,.7798,2.4905;-.0935,.3863,-1.0899;.5856,1.0875,-.8299;-2.5244,1.1964,-.8497;-3.1502,.7199,-1.4052;-2.7319,.9464,.0815;3.1664,.1151,.8917;3.0904,-.04,1.8383;2.6858,-.6159,.4662;.0552,-.9473,-.349;1.362,-1.3873,-.5734;-.1194,-.6955,1.038;-.9141,-1.7859,-.8301; 1.3654573 0.7458534 0.6721372 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= 2.31D-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 3.25226016e-02 1.27813045e+00 4.30416316e-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 0.002505947 -0.001736675 -0.000187187 -0.001318124 0.000581393 0.000773185 0.002363758 0.002560209 -0.000968380 -0.002183988 0.001900802 -0.002323430 0.004779251 -0.003652191 -0.000854558 0.002101916 -0.000830505 0.000773434 0.000148266 0.000578472 0.003874776 -0.000053719 0.003389559 0.000439451 -0.002382089 -0.002223364 -0.001276712 0.000230999 0.001349986 0.000191648 -0.002427048 0.000078639 -0.002084212 -0.001478428 -0.000314253 0.000631888 0.000800659 0.003168747 0.000238412 -0.000739361 -0.002054823 0.002875078 -0.002299596 -0.003075778 -0.003864855 0.000873310 0.001857183 -0.002578993 0.008540378 -0.001015185 -0.000442161 -0.002087658 0.001377965 0.008656204 -0.007374473 -0.001940180 -0.003873589 0.008656204 0.002741644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070766198601 -707.070766340910 -0.000000142309 -707.070766340471 0.000000000440 -707.070766343036 -0.000000002565 -707.070766343068 -0.000000000032 -707.070766343068 0.000000000000 -707.070766343 6 7.049474952994e+02 -2.804654292296e+03 8.296211586445e+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) PT7836.700S Fri Apr 21 22:30:25 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 0.536486 -0.687308 0.284085 -0.557831 0.295598 0.413895 0.267003 -0.848958 0.517578 -0.651577 0.271434 0.402100 -0.537066 0.259066 0.285646 0.791239 -0.351687 -0.389704 -0.299999 -0.00000 -24.65471 -24.65446 -24.64206 -19.18045 -19.15483 -19.15427 -19.15096 -19.15014 -6.87327 -1.21029 -1.16839 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59775 -0.57254 -0.57164 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34470 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05250 0.06853 0.08482 0.09059 0.11201 0.11600 0.12478 0.12998 0.13918 0.15379 0.15741 0.15974 0.16616 0.17424 0.18416 0.18731 0.19659 0.20107 0.20743 0.22779 0.23166 0.23750 0.24027 0.25134 0.26060 0.27114 0.27534 0.27600 0.28859 0.29391 0.29491 0.31084 0.32219 0.32681 0.34064 0.35032 0.35774 0.36691 0.37964 0.38728 0.39247 0.42048 0.44841 0.46197 0.47172 0.48794 0.49235 0.49871 0.51496 0.52943 0.53536 0.53786 0.55066 0.56061 0.57990 0.61188 0.62714 0.64645 0.66801 0.74474 0.90715 0.91706 0.92959 0.93602 0.94493 0.96408 0.98309 0.99291 1.00226 1.01102 1.02512 1.05410 1.05766 1.06384 1.07117 1.09452 1.15731 1.22049 1.22064 1.23647 1.24598 1.26227 1.29602 1.30528 1.32165 1.33315 1.33732 1.35178 1.36051 1.36929 1.38480 1.38889 1.40283 1.40727 1.43431 1.44269 1.44450 1.46718 1.47985 1.50946 1.52586 1.55437 1.56152 1.57420 1.59759 1.62283 1.63962 1.70990 1.72414 1.74026 1.74314 1.78369 1.86135 1.93083 1.96365 1.98359 2.00057 2.00234 2.02183 2.03618 2.07838 2.18288 2.22732 2.24493 2.26714 2.28701 2.30278 2.32820 2.36203 2.42054 2.47766 2.51488 2.52681 2.59156 2.65408 2.65782 2.68437 2.68862 2.80355 2.81740 3.07307 3.07692 3.09897 3.10336 3.10845 3.17108 3.17740 3.20026 3.22219 3.25000 3.27682 3.28918 3.29432 3.29903 3.42718 3.61195 3.65469 3.69246 3.70481 3.76256 3.77461 3.79762 3.80709 3.80826 3.82430 3.83960 3.85713 3.86806 3.87387 3.88247 3.89677 3.91032 3.95601 3.98289 4.07751 4.25014 4.26866 4.38424 4.63210 4.65728 4.95110 4.96240 4.97419 4.98371 5.05012 5.32158 5.35094 5.35742 5.36528 5.47836 5.60387 5.61233 5.62996 5.63678 5.74453 6.30556 6.32701 6.35566 6.37929 6.43575 6.44779 6.50549 6.61889 6.65236 14.53252 49.83991 49.85107 49.86946 49.89112 49.93895 66.82210 66.83643 66.84732 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 0.530011 -0.682974 0.285802 -0.592009 0.293899 0.410704 0.278454 -0.803171 0.502512 -0.655883 0.274819 0.397865 -0.575337 0.266071 0.293749 0.791704 -0.348587 -0.374688 -0.292942 0.00000 -2.13772321e-02 1.32322969e+00 6.12008710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0543 3.3633 1.5556 3.7060 -48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707 2.0287 -8.1832 6.1545 1.0347 1.3331 -2.8707 -22.6135 3.7799 25.3372 18.3630 14.0163 -2.5501 -3.9834 11.5170 0.0731 -17.3195 -1228.7404 -499.2025 -277.8825 3.7492 50.9339 37.9445 -24.9997 -4.2207 15.6594 -265.8441 -167.6615 -129.9893 -3.1113 -35.9244 -14.2088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707663 4.027E-9 5.317E-6 1.5194623,-3.9992927,2.4798304,-0.0749873,0.6393925,-4.8582029 C01 [X(B1F3H10O5)] 0.0801494 1.0812725 0.9748715 0.000000869 0.000001427 0.000000792 0.000002757 -0.000007192 0.000005249 -0.000003058 0.000002601 -0.000001854 0.000009504 -0.000013367 -0.000001007 -0.000007941 0.000001754 0.000003206 -0.000000473 0.000004487 0.000001778 0.000000093 0.000001494 -0.000003438 0.000001570 -0.000006412 -0.000002170 0.000001109 0.000004553 0.000003769 0.000001841 -0.000008803 0.000000674 -0.000002928 0.000002673 0.000001977 -0.000002176 0.000007745 -0.000001610 -0.000008375 -0.000005158 -0.000001992 0.000003625 0.000002014 -0.000000025 0.000003774 0.000001967 -0.000000287 -0.000003887 0.000005306 0.000019824 0.000004333 -0.000000109 -0.000006987 0.000001553 0.000004094 -0.000013406 -0.000002192 0.000000925 -0.000004493 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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; Gaussian 16 GINC-CIBELES2-104 LAMSABHI Optimization 5H2O-BF3/ CONF8 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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; Optimization 5H2O-BF3/ CONF8 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/CONF8/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 1.0149 1.5631 0.962 0.9878 1.5817 0.9731 0.9615 1.7354 1.7279 1.0102 1.5328 0.9629 0.9863 0.9623 0.9729 1.397 1.4204 1.369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 106.9197 119.1731 105.6308 106.612 102.7902 124.7156 111.6822 112.6015 114.4777 113.6062 104.4783 106.4097 119.0529 100.3974 105.6771 106.6855 107.805 107.1209 109.1284 114.3882 111.3905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.3972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4119 178.7763 166.59 181.8145 166.8179 187.3676 168.7597 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 -100.4229 131.3321 140.5918 12.3468 137.6397 -111.0071 -97.938 13.4151 -8.7523 108.0052 108.171 -135.0714 156.2795 -89.5655 -75.4135 38.7415 175.0307 -67.8681 52.1161 -55.9758 61.1254 -178.8903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00108 0.00235 0.00352 0.00494 0.00627 0.00810 0.00932 0.01260 0.01398 0.01546 0.01705 0.01957 0.02348 0.02396 0.02649 0.02915 0.03033 0.03387 0.03492 0.03609 0.04207 0.04905 0.05360 0.06521 0.06883 0.08038 0.08278 0.09910 0.09991 0.12069 0.13136 0.13223 0.19149 0.20102 0.27855 0.31780 0.34405 0.37107 0.38495 0.41355 0.45363 0.46009 0.48821 0.49060 0.53733 0.53993 0.54029 0.54250 1.00461 1.07435 Angle between quadratic step and forces= 72.49 degrees. 1 2 0.00059699 0.00000024 0.00000021 0.00000003 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 1.91788 2.95380 1.81794 1.86669 2.98893 1.83892 1.81696 3.27950 3.26521 1.90899 2.89660 1.81958 1.86376 1.81842 1.83847 2.63991 2.68422 2.58703 1.86610 2.07996 1.84361 1.86073 1.79403 2.17670 1.94922 1.96527 1.99801 1.98280 1.82349 1.85720 2.07786 1.75227 1.84441 1.86201 1.88155 1.86961 1.90465 1.99645 1.94413 3.02635 2.97425 3.12023 2.90754 3.17326 2.91152 3.27018 2.94541 -1.75271 2.29218 2.45379 0.21549 2.40227 -1.93744 -1.70934 0.23414 -0.15276 1.88505 1.88794 -2.35744 2.72759 -1.56321 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0.00007 -0.00073 -0.00001 -0.00008 -0.00004 0.00025 0.00001 0.00002 0.00028 0.00020 0.00010 -0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00003 -0.00010 -0.00005 0.00020 -0.00011 -0.00005 -0.00011 0.00002 0.00009 0.00050 0.00057 0.00065 0.00072 -0.00061 -0.00027 -0.00096 -0.00062 -0.00023 0.00007 -0.00066 -0.00036 0.00026 0.00039 0.00007 0.00020 -0.00045 -0.00041 -0.00039 -0.00058 -0.00054 -0.00052 1.91786 2.95386 1.81794 1.86668 2.98887 1.83889 1.81697 3.27969 3.26518 1.90901 2.89659 1.81957 1.86375 1.81841 1.83847 2.63994 2.68413 2.58706 1.86612 2.07967 1.84364 1.86069 1.79410 2.17597 1.94921 1.96518 1.99798 1.98305 1.82350 1.85722 2.07814 1.75247 1.84451 1.86201 1.88155 1.86958 1.90469 1.99641 1.94416 3.02625 2.97420 3.12044 2.90743 3.17321 2.91142 3.27021 2.94550 -1.75222 2.29275 2.45443 0.21622 2.40165 -1.93771 -1.71030 0.23352 -0.15299 1.88512 1.88728 -2.35780 2.72785 -1.56282 -1.31614 0.67637 3.05441 -1.18493 0.90921 -0.97754 1.06630 -3.12274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002410 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.070121e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0328698519 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) -0.0179978425 0.000000 3.148607 0.000000 3.753060 0.962013 0.000000 3.197135 5.115568 5.998529 0.000000 2.967551 4.608039 5.529598 0.973113 0.000000 3.686394 0.987810 1.566641 5.339315 4.689304 0.000000 3.895072 5.358124 6.252103 0.961496 1.551259 5.553488 0.000000 1.014898 2.587158 3.189323 3.758129 3.278722 2.968166 4.421237 0.000000 1.675733 1.581674 2.215978 4.161965 3.666447 2.078315 4.651510 1.010194 0.000000 1.563086 4.372570 4.968179 2.693154 2.966042 4.995007 3.368749 2.573605 3.112005 0.000000 2.139105 5.175029 5.723686 3.156641 3.481744 5.779511 3.927210 3.090937 3.797630 0.962879 0.000000 2.046165 4.613038 5.338244 1.735438 2.169428 5.112448 2.415943 2.940583 3.443320 0.986259 1.560898 0.000000 4.677850 2.691253 3.173920 5.856094 5.014605 1.727873 6.075759 3.824574 3.251200 6.048805 6.748407 6.011516 0.000000 5.103669 3.290436 3.885783 5.735888 4.875091 2.350817 5.842501 4.346683 3.829497 6.346769 7.074124 6.161140 0.962265 0.000000 4.249334 2.934365 3.481198 5.527734 4.641333 2.130444 5.881753 3.339146 2.998692 5.671181 6.272504 5.651557 0.972877 1.542199 0.000000 2.138989 3.431805 4.164933 3.580094 2.824089 3.379370 4.289945 1.532814 2.157121 3.391295 3.764243 3.396979 3.513937 3.849725 2.773823 0.000000 3.250770 3.464506 4.041523 4.876301 4.035619 3.120983 5.498984 2.351743 2.606396 4.675040 5.048891 4.757605 2.767642 3.258762 1.851537 1.396980 0.000000 2.703416 3.572968 4.477364 2.768546 1.842571 3.392867 3.275291 2.387182 2.676757 3.595416 4.142226 3.230477 3.387480 3.372427 2.863939 1.420425 2.295566 0.000000 2.548299 4.685985 5.362407 3.669449 3.080919 4.725110 4.543996 2.336489 3.241222 3.389351 3.407301 3.405979 4.819627 5.119073 4.000985 1.368999 2.324885 2.304390 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:-1.0405,.7495,-1.053;1.7305,2.0475,-.311;2.2589,2.5354,-.95;-2.6348,.2689,1.6763;-1.779,-.194,1.6619;2.3523,1.4708,.1955;-2.6574,.7798,2.4905;-.0935,.3863,-1.0899;.5856,1.0875,-.8299;-2.5244,1.1964,-.8497;-3.1502,.7199,-1.4052;-2.7319,.9464,.0815;3.1664,.1151,.8917;3.0904,-.04,1.8383;2.6858,-.6159,.4662;.0552,-.9473,-.349;1.362,-1.3873,-.5734;-.1194,-.6955,1.038;-.9141,-1.7859,-.8301; 1.3654573 0.7458534 0.6721372 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= 2.31D-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 -707.070766343070 -707.070766343 1 7.049474955506e+02 -2.804654291822e+03 8.296211579189e+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= 2.66D+01 9.56D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D+00 1.85D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D-02 2.02D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.09D-04 1.50D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-07 3.70D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.43D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.10D-13 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.713 0.070 54.248 1.637 -0.996 55.012 69.487 0.707 64.049 1.750 0.195 67.422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2288.700S Fri Apr 21 22:35:12 2023 -24.65471 -24.65446 -24.64206 -19.18045 -19.15483 -19.15427 -19.15096 -19.15014 -6.87327 -1.21029 -1.16839 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59775 -0.57254 -0.57164 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34470 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05250 0.06853 0.08482 0.09059 0.11201 0.11600 0.12478 0.12998 0.13918 0.15379 0.15741 0.15974 0.16616 0.17424 0.18416 0.18731 0.19659 0.20107 0.20743 0.22779 0.23166 0.23750 0.24027 0.25134 0.26060 0.27114 0.27534 0.27600 0.28859 0.29391 0.29491 0.31084 0.32219 0.32681 0.34064 0.35032 0.35774 0.36691 0.37964 0.38728 0.39247 0.42048 0.44841 0.46197 0.47172 0.48794 0.49235 0.49871 0.51496 0.52943 0.53536 0.53786 0.55066 0.56061 0.57990 0.61188 0.62714 0.64645 0.66801 0.74474 0.90715 0.91706 0.92959 0.93602 0.94493 0.96408 0.98309 0.99291 1.00226 1.01102 1.02512 1.05410 1.05766 1.06384 1.07117 1.09452 1.15731 1.22049 1.22064 1.23647 1.24598 1.26227 1.29602 1.30528 1.32165 1.33315 1.33732 1.35178 1.36051 1.36929 1.38480 1.38889 1.40283 1.40727 1.43431 1.44269 1.44450 1.46718 1.47985 1.50946 1.52586 1.55437 1.56152 1.57420 1.59759 1.62283 1.63962 1.70990 1.72414 1.74026 1.74314 1.78369 1.86135 1.93083 1.96365 1.98359 2.00057 2.00234 2.02183 2.03618 2.07838 2.18288 2.22732 2.24493 2.26714 2.28701 2.30278 2.32820 2.36203 2.42054 2.47766 2.51488 2.52681 2.59156 2.65408 2.65782 2.68437 2.68862 2.80355 2.81740 3.07307 3.07692 3.09897 3.10336 3.10845 3.17108 3.17740 3.20026 3.22219 3.25000 3.27682 3.28918 3.29432 3.29903 3.42718 3.61195 3.65469 3.69246 3.70481 3.76256 3.77461 3.79762 3.80709 3.80826 3.82430 3.83960 3.85713 3.86806 3.87387 3.88247 3.89677 3.91032 3.95601 3.98289 4.07751 4.25014 4.26866 4.38424 4.63210 4.65728 4.95110 4.96240 4.97419 4.98371 5.05012 5.32158 5.35094 5.35742 5.36528 5.47836 5.60387 5.61233 5.62996 5.63678 5.74453 6.30556 6.32701 6.35566 6.37929 6.43575 6.44779 6.50549 6.61889 6.65236 14.53252 49.83991 49.85107 49.86946 49.89112 49.93895 66.82210 66.83643 66.84732 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 0.530011 -0.682974 0.285802 -0.592009 0.293899 0.410704 0.278454 -0.803171 0.502512 -0.655882 0.274819 0.397865 -0.575337 0.266071 0.293749 0.791704 -0.348587 -0.374688 -0.292942 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 0.013532 -0.019656 0.229352 0.016802 -0.015517 0.791704 -0.348587 -0.374688 -0.292942 -0.00000 -2.13773293e-02 1.32322976e+00 6.12008591e-01 6.27127554e+01 6.98065667e-02 5.42477738e+01 1.63692420e+00 -9.95731132e-01 5.50124164e+01 -5.9478 -2.7441 0.0006 0.0009 0.0011 3.8263 28.3185 32.1799 47.0065 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 28.3153 32.1786 47.0032 70.1196 89.9737 101.0502 162.2715 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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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; 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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF8 #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/ CONF8 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 41 563.0328698519 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) -0.0179978425 0.000000 3.148607 0.000000 3.753060 0.962013 0.000000 3.197135 5.115568 5.998529 0.000000 2.967551 4.608039 5.529598 0.973113 0.000000 3.686394 0.987810 1.566641 5.339315 4.689304 0.000000 3.895072 5.358124 6.252103 0.961496 1.551259 5.553488 0.000000 1.014898 2.587158 3.189323 3.758129 3.278722 2.968166 4.421237 0.000000 1.675733 1.581674 2.215978 4.161965 3.666447 2.078315 4.651510 1.010194 0.000000 1.563086 4.372570 4.968179 2.693154 2.966042 4.995007 3.368749 2.573605 3.112005 0.000000 2.139105 5.175029 5.723686 3.156641 3.481744 5.779511 3.927210 3.090937 3.797630 0.962879 0.000000 2.046165 4.613038 5.338244 1.735438 2.169428 5.112448 2.415943 2.940583 3.443320 0.986259 1.560898 0.000000 4.677850 2.691253 3.173920 5.856094 5.014605 1.727873 6.075759 3.824574 3.251200 6.048805 6.748407 6.011516 0.000000 5.103669 3.290436 3.885783 5.735888 4.875091 2.350817 5.842501 4.346683 3.829497 6.346769 7.074124 6.161140 0.962265 0.000000 4.249334 2.934365 3.481198 5.527734 4.641333 2.130444 5.881753 3.339146 2.998692 5.671181 6.272504 5.651557 0.972877 1.542199 0.000000 2.138989 3.431805 4.164933 3.580094 2.824089 3.379370 4.289945 1.532814 2.157121 3.391295 3.764243 3.396979 3.513937 3.849725 2.773823 0.000000 3.250770 3.464506 4.041523 4.876301 4.035619 3.120983 5.498984 2.351743 2.606396 4.675040 5.048891 4.757605 2.767642 3.258762 1.851537 1.396980 0.000000 2.703416 3.572968 4.477364 2.768546 1.842571 3.392867 3.275291 2.387182 2.676757 3.595416 4.142226 3.230477 3.387480 3.372427 2.863939 1.420425 2.295566 0.000000 2.548299 4.685985 5.362407 3.669449 3.080919 4.725110 4.543996 2.336489 3.241222 3.389351 3.407301 3.405979 4.819627 5.119073 4.000985 1.368999 2.324885 2.304390 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:-1.0405,.7495,-1.053;1.7305,2.0475,-.311;2.2589,2.5354,-.95;-2.6348,.2689,1.6763;-1.779,-.194,1.6619;2.3523,1.4708,.1955;-2.6574,.7798,2.4905;-.0935,.3863,-1.0899;.5856,1.0875,-.8299;-2.5244,1.1964,-.8497;-3.1502,.7199,-1.4052;-2.7319,.9464,.0815;3.1664,.1151,.8917;3.0904,-.04,1.8383;2.6858,-.6159,.4662;.0552,-.9473,-.349;1.362,-1.3873,-.5734;-.1194,-.6955,1.038;-.9141,-1.7859,-.8301; 1.3654573 0.7458534 0.6721372 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= 2.31D-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 -707.070766343056 -707.070766343 1 7.049474949589e+02 -2.804654291699e+03 8.296211583875e+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. PT32.800S Fri Apr 21 22:35:16 2023 -24.65471 -24.65446 -24.64206 -19.18045 -19.15483 -19.15427 -19.15096 -19.15014 -6.87327 -1.21029 -1.16839 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59775 -0.57254 -0.57164 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34470 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05250 0.06853 0.08482 0.09059 0.11201 0.11600 0.12478 0.12998 0.13918 0.15379 0.15741 0.15974 0.16616 0.17424 0.18416 0.18731 0.19659 0.20107 0.20743 0.22779 0.23166 0.23750 0.24027 0.25134 0.26060 0.27114 0.27534 0.27600 0.28859 0.29391 0.29491 0.31084 0.32219 0.32681 0.34064 0.35032 0.35774 0.36691 0.37964 0.38728 0.39247 0.42048 0.44841 0.46197 0.47172 0.48794 0.49235 0.49871 0.51496 0.52943 0.53536 0.53786 0.55066 0.56061 0.57990 0.61188 0.62714 0.64645 0.66801 0.74474 0.90715 0.91706 0.92959 0.93602 0.94493 0.96408 0.98309 0.99291 1.00226 1.01102 1.02512 1.05410 1.05766 1.06384 1.07117 1.09452 1.15731 1.22049 1.22064 1.23647 1.24598 1.26227 1.29602 1.30528 1.32165 1.33315 1.33732 1.35178 1.36051 1.36929 1.38480 1.38889 1.40283 1.40727 1.43431 1.44269 1.44450 1.46718 1.47985 1.50946 1.52586 1.55437 1.56152 1.57420 1.59759 1.62283 1.63962 1.70990 1.72414 1.74026 1.74314 1.78369 1.86135 1.93083 1.96365 1.98359 2.00057 2.00234 2.02183 2.03618 2.07838 2.18288 2.22732 2.24493 2.26714 2.28701 2.30278 2.32820 2.36203 2.42054 2.47766 2.51488 2.52681 2.59156 2.65408 2.65782 2.68437 2.68862 2.80355 2.81740 3.07307 3.07692 3.09897 3.10336 3.10845 3.17108 3.17740 3.20026 3.22219 3.25000 3.27682 3.28918 3.29432 3.29903 3.42718 3.61195 3.65469 3.69246 3.70481 3.76256 3.77461 3.79762 3.80709 3.80826 3.82430 3.83960 3.85713 3.86806 3.87387 3.88247 3.89677 3.91032 3.95601 3.98289 4.07751 4.25014 4.26866 4.38424 4.63210 4.65728 4.95110 4.96240 4.97419 4.98371 5.05012 5.32158 5.35094 5.35742 5.36528 5.47836 5.60387 5.61233 5.62996 5.63678 5.74453 6.30556 6.32701 6.35566 6.37929 6.43575 6.44779 6.50549 6.61889 6.65236 14.53252 49.83991 49.85107 49.86946 49.89112 49.93895 66.82210 66.83643 66.84732 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 0.530011 -0.682974 0.285802 -0.592009 0.293899 0.410704 0.278454 -0.803171 0.502512 -0.655883 0.274820 0.397865 -0.575337 0.266071 0.293749 0.791704 -0.348587 -0.374688 -0.292942 -0.00000 -0.0543 3.3633 1.5556 3.7060 -48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707 2.0287 -8.1832 6.1545 1.0347 1.3331 -2.8707 -22.6136 3.7799 25.3372 18.3630 14.0163 -2.5501 -3.9834 11.5170 0.0731 -17.3195 -1228.7404 -499.2025 -277.8825 3.7492 50.9339 37.9445 -24.9997 -4.2207 15.6594 -265.8441 -167.6615 -129.9893 -3.1113 -35.9244 -14.2088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-104 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707663 RMSD=7.745e-10 Dipole=0.0801493,1.0812725,0.9748714 Quadrupole=1.5194625,-3.9992927,2.4798302,-0.0749868,0.6393927,-4.8582028 PG=C01 [X(B1F3H10O5)] 0 -0.9103094969 1.1663270011 -0.7620226598 0 1.9370768385 1.8851075564 0.373527526 0 2.5400630283 2.4783883937 -0.084614656 0 -2.6699983021 0.0847170485 1.6783235866 0 -1.8640858954 -0.4432232318 1.5414563958 0 2.4747899697 1.1222052257 0.6969673883 0 -2.6802882494 0.335020127 2.6066108306 0 -0.0029330736 0.7299518568 -0.8895492249 0 0.7288737843 1.247415898 -0.4235207036 0 -2.3510729821 1.6915101334 -0.4593341771 0 -2.9939277785 1.4681088035 -1.1404843866 0 -2.6254237588 1.2044502017 0.3531991623 0 3.1183785722 -0.4570853735 0.9747792688 0 2.9833546173 -0.8725424173 1.8321695469 0 2.5886196412 -0.9758663066 0.3449288589 0 -0.0207743652 -0.7697218865 -0.573036451 0 1.2454796878 -1.2630627486 -0.8967161275 0 -0.2344144666 -0.9163563616 0.8235539506 0 -1.0442099043 -1.3219274224 -1.2953982681 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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF8 #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/ CONF8 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 41 563.0328698519 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) -0.0179978425 0.000000 3.148607 0.000000 3.753060 0.962013 0.000000 3.197135 5.115568 5.998529 0.000000 2.967551 4.608039 5.529598 0.973113 0.000000 3.686394 0.987810 1.566641 5.339315 4.689304 0.000000 3.895072 5.358124 6.252103 0.961496 1.551259 5.553488 0.000000 1.014898 2.587158 3.189323 3.758129 3.278722 2.968166 4.421237 0.000000 1.675733 1.581674 2.215978 4.161965 3.666447 2.078315 4.651510 1.010194 0.000000 1.563086 4.372570 4.968179 2.693154 2.966042 4.995007 3.368749 2.573605 3.112005 0.000000 2.139105 5.175029 5.723686 3.156641 3.481744 5.779511 3.927210 3.090937 3.797630 0.962879 0.000000 2.046165 4.613038 5.338244 1.735438 2.169428 5.112448 2.415943 2.940583 3.443320 0.986259 1.560898 0.000000 4.677850 2.691253 3.173920 5.856094 5.014605 1.727873 6.075759 3.824574 3.251200 6.048805 6.748407 6.011516 0.000000 5.103669 3.290436 3.885783 5.735888 4.875091 2.350817 5.842501 4.346683 3.829497 6.346769 7.074124 6.161140 0.962265 0.000000 4.249334 2.934365 3.481198 5.527734 4.641333 2.130444 5.881753 3.339146 2.998692 5.671181 6.272504 5.651557 0.972877 1.542199 0.000000 2.138989 3.431805 4.164933 3.580094 2.824089 3.379370 4.289945 1.532814 2.157121 3.391295 3.764243 3.396979 3.513937 3.849725 2.773823 0.000000 3.250770 3.464506 4.041523 4.876301 4.035619 3.120983 5.498984 2.351743 2.606396 4.675040 5.048891 4.757605 2.767642 3.258762 1.851537 1.396980 0.000000 2.703416 3.572968 4.477364 2.768546 1.842571 3.392867 3.275291 2.387182 2.676757 3.595416 4.142226 3.230477 3.387480 3.372427 2.863939 1.420425 2.295566 0.000000 2.548299 4.685985 5.362407 3.669449 3.080919 4.725110 4.543996 2.336489 3.241222 3.389351 3.407301 3.405979 4.819627 5.119073 4.000985 1.368999 2.324885 2.304390 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:-1.0405,.7495,-1.053;1.7305,2.0475,-.311;2.2589,2.5354,-.95;-2.6348,.2689,1.6763;-1.779,-.194,1.6619;2.3523,1.4708,.1955;-2.6574,.7798,2.4905;-.0935,.3863,-1.0899;.5856,1.0875,-.8299;-2.5244,1.1964,-.8497;-3.1502,.7199,-1.4052;-2.7319,.9464,.0815;3.1664,.1151,.8917;3.0904,-.04,1.8383;2.6858,-.6159,.4662;.0552,-.9473,-.349;1.362,-1.3873,-.5734;-.1194,-.6955,1.038;-.9141,-1.7859,-.8301; 1.3654573 0.7458534 0.6721372 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= 2.31D-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 -707.070766343057 -707.070766343 1 7.049474949589e+02 -2.804654291699e+03 8.296211583875e+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 7.9151 156.64 0.0449 0.000 40 42 0.10186 40 43 0.19634 41 42 0.62320 41 43 -0.19342 -706.779890505 2 Singlet-A 7.9338 156.27 0.0649 0.000 40 42 0.62010 40 43 0.15505 40 44 0.12535 41 42 -0.10674 41 43 0.19833 3 Singlet-A 8.0879 153.30 0.0504 0.000 38 42 -0.10793 38 43 0.18929 39 42 0.63472 4 Singlet-A 8.2459 150.36 0.0506 0.000 38 42 0.60389 39 43 0.28608 5 Singlet-A 8.7095 142.35 0.0231 0.000 36 42 -0.10418 37 42 -0.34834 38 42 -0.17178 39 43 0.17022 40 42 -0.21100 40 43 0.38282 41 43 0.30934 6 Singlet-A 8.7373 141.90 0.0027 0.000 37 42 0.10674 40 43 -0.28489 41 42 0.28913 41 43 0.50745 41 44 -0.12407 41 45 0.10146 7 Singlet-A 8.7940 140.99 0.0010 0.000 37 42 0.43054 38 42 0.13234 39 43 -0.24594 40 42 -0.18878 40 43 0.38997 40 44 0.11976 8 Singlet-A 8.8970 139.36 0.0032 0.000 37 42 0.39440 38 42 -0.19979 38 43 0.16745 39 42 -0.15722 39 43 0.42850 40 44 -0.15521 9 Singlet-A 8.9542 138.46 0.0103 0.000 36 42 0.61300 38 42 -0.10982 38 43 -0.16518 39 43 0.17516 41 44 0.14730 10 Singlet-A 8.9636 138.32 0.0018 0.000 36 42 0.29998 37 42 -0.12289 38 43 0.37991 39 42 -0.17696 39 43 -0.11904 39 44 -0.10642 40 45 -0.11457 41 44 -0.32587 11 Singlet-A 9.0434 137.10 0.0015 0.000 38 43 0.17593 39 43 0.18599 39 44 -0.16027 40 43 -0.15269 40 44 0.53213 40 45 0.18363 41 45 0.12179 12 Singlet-A 9.0901 136.40 0.0042 0.000 38 43 0.35959 39 43 -0.14201 39 44 -0.14178 40 44 -0.11949 41 43 0.13042 41 44 0.48622 41 45 -0.15056 13 Singlet-A 9.2178 134.51 0.0017 0.000 35 42 0.18371 38 43 0.25946 38 44 -0.13866 38 45 0.14241 39 44 0.54791 40 44 0.12127 14 Singlet-A 9.2821 133.57 0.0072 0.000 33 42 -0.11499 35 42 0.63562 38 43 -0.12787 39 44 -0.13364 15 Singlet-A 9.3354 132.81 0.0108 0.000 38 44 0.55437 39 43 0.13325 39 44 0.17526 39 45 0.27780 39 46 -0.11719 16 Singlet-A 9.3952 131.97 0.0007 0.000 34 42 0.63451 37 43 -0.20202 17 Singlet-A 9.4695 130.93 0.0038 0.000 34 42 0.20880 36 43 0.10253 37 43 0.63135 18 Singlet-A 9.5658 129.61 0.0072 0.000 33 42 0.32151 35 42 0.14346 36 43 0.54194 37 43 -0.17732 19 Singlet-A 9.6174 128.92 0.0042 0.000 36 43 0.13843 37 44 -0.10203 40 44 -0.28047 40 45 0.44655 40 47 -0.10881 41 45 0.35466 20 Singlet-A 9.6474 128.52 0.0008 0.000 36 43 0.14111 40 45 -0.40423 41 44 0.24633 41 45 0.46752 PT2107.400S Fri Apr 21 22:39:40 2023 -24.65471 -24.65446 -24.64206 -19.18045 -19.15483 -19.15427 -19.15096 -19.15014 -6.87327 -1.21029 -1.16839 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59775 -0.57254 -0.57164 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34470 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05250 0.06853 0.08482 0.09059 0.11201 0.11600 0.12478 0.12998 0.13918 0.15379 0.15741 0.15974 0.16616 0.17424 0.18416 0.18731 0.19659 0.20107 0.20743 0.22779 0.23166 0.23750 0.24027 0.25134 0.26060 0.27114 0.27534 0.27600 0.28859 0.29391 0.29491 0.31084 0.32219 0.32681 0.34064 0.35032 0.35774 0.36691 0.37964 0.38728 0.39247 0.42048 0.44841 0.46197 0.47172 0.48794 0.49235 0.49871 0.51496 0.52943 0.53536 0.53786 0.55066 0.56061 0.57990 0.61188 0.62714 0.64645 0.66801 0.74474 0.90715 0.91706 0.92959 0.93602 0.94493 0.96408 0.98309 0.99291 1.00226 1.01102 1.02512 1.05410 1.05766 1.06384 1.07117 1.09452 1.15731 1.22049 1.22064 1.23647 1.24598 1.26227 1.29602 1.30528 1.32165 1.33315 1.33732 1.35178 1.36051 1.36929 1.38480 1.38889 1.40283 1.40727 1.43431 1.44269 1.44450 1.46718 1.47985 1.50946 1.52586 1.55437 1.56152 1.57420 1.59759 1.62283 1.63962 1.70990 1.72414 1.74026 1.74314 1.78369 1.86135 1.93083 1.96365 1.98359 2.00057 2.00234 2.02183 2.03618 2.07838 2.18288 2.22732 2.24493 2.26714 2.28701 2.30278 2.32820 2.36203 2.42054 2.47766 2.51488 2.52681 2.59156 2.65408 2.65782 2.68437 2.68862 2.80355 2.81740 3.07307 3.07692 3.09897 3.10336 3.10845 3.17108 3.17740 3.20026 3.22219 3.25000 3.27682 3.28918 3.29432 3.29903 3.42718 3.61195 3.65469 3.69246 3.70481 3.76256 3.77461 3.79762 3.80709 3.80826 3.82430 3.83960 3.85713 3.86806 3.87387 3.88247 3.89677 3.91032 3.95601 3.98289 4.07751 4.25014 4.26866 4.38424 4.63210 4.65728 4.95110 4.96240 4.97419 4.98371 5.05012 5.32158 5.35094 5.35742 5.36528 5.47836 5.60387 5.61233 5.62996 5.63678 5.74453 6.30556 6.32701 6.35566 6.37929 6.43575 6.44779 6.50549 6.61889 6.65236 14.53252 49.83991 49.85107 49.86946 49.89112 49.93895 66.82210 66.83643 66.84732 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 0.530011 -0.682974 0.285802 -0.592009 0.293899 0.410704 0.278454 -0.803171 0.502512 -0.655883 0.274820 0.397865 -0.575337 0.266071 0.293749 0.791704 -0.348587 -0.374688 -0.292942 -0.00000 -0.0543 3.3633 1.5556 3.7060 -48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707 2.0287 -8.1832 6.1545 1.0347 1.3331 -2.8707 -22.6136 3.7799 25.3372 18.3630 14.0163 -2.5501 -3.9834 11.5170 0.0731 -17.3195 -1228.7404 -499.2025 -277.8825 3.7492 50.9339 37.9445 -24.9997 -4.2207 15.6594 -265.8441 -167.6615 -129.9893 -3.1113 -35.9244 -14.2088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-104 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707663 RMSD=7.745e-10 PG=C01 [X(B1F3H10O5)] 0 -0.9103094969 1.1663270011 -0.7620226598 0 1.9370768385 1.8851075564 0.373527526 0 2.5400630283 2.4783883937 -0.084614656 0 -2.6699983021 0.0847170485 1.6783235866 0 -1.8640858954 -0.4432232318 1.5414563958 0 2.4747899697 1.1222052257 0.6969673883 0 -2.6802882494 0.335020127 2.6066108306 0 -0.0029330736 0.7299518568 -0.8895492249 0 0.7288737843 1.247415898 -0.4235207036 0 -2.3510729821 1.6915101334 -0.4593341771 0 -2.9939277785 1.4681088035 -1.1404843866 0 -2.6254237588 1.2044502017 0.3531991623 0 3.1183785722 -0.4570853735 0.9747792688 0 2.9833546173 -0.8725424173 1.8321695469 0 2.5886196412 -0.9758663066 0.3449288589 0 -0.0207743652 -0.7697218865 -0.573036451 0 1.2454796878 -1.2630627486 -0.8967161275 0 -0.2344144666 -0.9163563616 0.8235539506 0 -1.0442099043 -1.3219274224 -1.2953982681 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:-.9103,1.1663,-.762;1.9371,1.8851,.3735;2.5401,2.4784,-.0846;-2.67,.0847,1.6783;-1.8641,-.4432,1.5415;2.4748,1.1222,.697;-2.6803,.335,2.6066;-.0029,.73,-.8895;.7289,1.2474,-.4235;-2.3511,1.6915,-.4593;-2.9939,1.4681,-1.1405;-2.6254,1.2045,.3532;3.1184,-.4571,.9748;2.9834,-.8725,1.8322;2.5886,-.9759,.3449;-.0208,-.7697,-.573;1.2455,-1.2631,-.8967;-.2344,-.9164,.8236;-1.0442,-1.3219,-1.2954; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF8 #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/ CONF8 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 41 563.0328698519 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) -0.0179978425 0.000000 3.148607 0.000000 3.753060 0.962013 0.000000 3.197135 5.115568 5.998529 0.000000 2.967551 4.608039 5.529598 0.973113 0.000000 3.686394 0.987810 1.566641 5.339315 4.689304 0.000000 3.895072 5.358124 6.252103 0.961496 1.551259 5.553488 0.000000 1.014898 2.587158 3.189323 3.758129 3.278722 2.968166 4.421237 0.000000 1.675733 1.581674 2.215978 4.161965 3.666447 2.078315 4.651510 1.010194 0.000000 1.563086 4.372570 4.968179 2.693154 2.966042 4.995007 3.368749 2.573605 3.112005 0.000000 2.139105 5.175029 5.723686 3.156641 3.481744 5.779511 3.927210 3.090937 3.797630 0.962879 0.000000 2.046165 4.613038 5.338244 1.735438 2.169428 5.112448 2.415943 2.940583 3.443320 0.986259 1.560898 0.000000 4.677850 2.691253 3.173920 5.856094 5.014605 1.727873 6.075759 3.824574 3.251200 6.048805 6.748407 6.011516 0.000000 5.103669 3.290436 3.885783 5.735888 4.875091 2.350817 5.842501 4.346683 3.829497 6.346769 7.074124 6.161140 0.962265 0.000000 4.249334 2.934365 3.481198 5.527734 4.641333 2.130444 5.881753 3.339146 2.998692 5.671181 6.272504 5.651557 0.972877 1.542199 0.000000 2.138989 3.431805 4.164933 3.580094 2.824089 3.379370 4.289945 1.532814 2.157121 3.391295 3.764243 3.396979 3.513937 3.849725 2.773823 0.000000 3.250770 3.464506 4.041523 4.876301 4.035619 3.120983 5.498984 2.351743 2.606396 4.675040 5.048891 4.757605 2.767642 3.258762 1.851537 1.396980 0.000000 2.703416 3.572968 4.477364 2.768546 1.842571 3.392867 3.275291 2.387182 2.676757 3.595416 4.142226 3.230477 3.387480 3.372427 2.863939 1.420425 2.295566 0.000000 2.548299 4.685985 5.362407 3.669449 3.080919 4.725110 4.543996 2.336489 3.241222 3.389351 3.407301 3.405979 4.819627 5.119073 4.000985 1.368999 2.324885 2.304390 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:-1.0405,.7495,-1.053;1.7305,2.0475,-.311;2.2589,2.5354,-.95;-2.6348,.2689,1.6763;-1.779,-.194,1.6619;2.3523,1.4708,.1955;-2.6574,.7798,2.4905;-.0935,.3863,-1.0899;.5856,1.0875,-.8299;-2.5244,1.1964,-.8497;-3.1502,.7199,-1.4052;-2.7319,.9464,.0815;3.1664,.1151,.8917;3.0904,-.04,1.8383;2.6858,-.6159,.4662;.0552,-.9473,-.349;1.362,-1.3873,-.5734;-.1194,-.6955,1.038;-.9141,-1.7859,-.8301; 1.3654573 0.7458534 0.6721372 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= 4.54D-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 -707.074809571559 -707.110120121297 -0.035310549737 -707.110298581678 -0.000178460381 -707.110551138330 -0.000252556653 -707.110566396360 -0.000015258029 -707.110567446692 -0.000001050332 -707.110567509215 -0.000000062523 -707.110567520211 -0.000000010996 -707.110567520263 -0.000000000052 -707.110567520314 -0.000000000051 -707.110567520 10 7.048327052700e+02 -2.804831774579e+03 8.298736297790e+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. PT1005.200S Fri Apr 21 22:41:46 2023 -24.65198 -24.65085 -24.63922 -19.17713 -19.15375 -19.15336 -19.14951 -19.14881 -6.86157 -1.20514 -1.16405 -1.15885 -1.07698 -1.04756 -1.04363 -1.03203 -1.02955 -0.60352 -0.59318 -0.56994 -0.56900 -0.55900 -0.55626 -0.52936 -0.50795 -0.49852 -0.45643 -0.44489 -0.43036 -0.41892 -0.41452 -0.40821 -0.40506 -0.39309 -0.38665 -0.37468 -0.37105 -0.35578 -0.34941 -0.34405 -0.34332 -0.01790 0.00286 0.01803 0.03369 0.05147 0.06765 0.08377 0.08932 0.11030 0.11346 0.12248 0.12911 0.13809 0.15191 0.15374 0.15664 0.16350 0.16901 0.18193 0.18365 0.19373 0.19778 0.20110 0.22094 0.22559 0.23092 0.23647 0.24318 0.25505 0.25941 0.26051 0.27222 0.27913 0.28357 0.29138 0.29619 0.30362 0.31342 0.32359 0.33941 0.34768 0.35565 0.36847 0.37773 0.38362 0.40240 0.40849 0.41866 0.42946 0.45414 0.45592 0.47064 0.47664 0.48120 0.49559 0.51226 0.51778 0.52446 0.53579 0.54169 0.54652 0.57199 0.58091 0.60957 0.62364 0.63273 0.64678 0.65820 0.66840 0.67556 0.68318 0.70538 0.70745 0.72096 0.76094 0.76825 0.78016 0.79474 0.80139 0.81330 0.82029 0.82907 0.84614 0.86379 0.86923 0.88762 0.91019 0.91720 0.93397 0.94557 0.95576 0.97346 0.97661 0.99453 1.00730 1.02358 1.02491 1.03178 1.04455 1.05426 1.07349 1.08937 1.10187 1.10392 1.11013 1.11808 1.13667 1.13849 1.14876 1.17183 1.17508 1.17715 1.19546 1.21199 1.22630 1.23440 1.24877 1.25235 1.27063 1.28925 1.30663 1.32006 1.32521 1.33815 1.34045 1.35848 1.36623 1.37853 1.38977 1.39723 1.40331 1.40715 1.43361 1.43968 1.45214 1.45810 1.47174 1.48173 1.51043 1.51145 1.54049 1.54197 1.55611 1.57006 1.58132 1.59366 1.62013 1.63524 1.64038 1.65082 1.67167 1.68042 1.71553 1.73971 1.75195 1.75708 1.76873 1.77441 1.82126 1.82948 1.84023 1.89612 1.96527 2.00706 2.03321 2.07155 2.12246 2.15180 2.17720 2.18367 2.22296 2.23274 2.28244 2.29299 2.32366 2.39463 2.50719 2.56362 2.58590 2.66075 2.66551 2.69361 2.71896 2.74053 2.76348 2.76717 2.78261 2.78851 2.81681 2.84511 2.87720 2.98632 3.02450 3.09312 3.12919 3.13244 3.13715 3.17305 3.24197 3.24854 3.27101 3.29891 3.31644 3.33984 3.34451 3.36706 3.37398 3.38066 3.41700 3.42760 3.44463 3.45300 3.46136 3.47599 3.48779 3.49955 3.51676 3.61691 3.62188 3.65672 3.70000 3.73855 3.74323 3.75197 3.77608 3.94258 3.99164 4.00257 4.00997 4.01358 4.09271 4.15121 4.16426 4.16853 4.22060 4.23297 4.28068 4.29984 4.31028 4.31777 4.37968 4.60240 4.60745 4.60981 4.61320 4.64367 4.67028 4.67848 4.70414 4.70915 4.72341 4.73581 4.74756 4.75748 4.76999 4.79555 4.81228 4.81995 4.84418 4.88944 4.90727 4.92567 4.95490 4.96711 4.97246 5.01815 5.04579 5.05434 5.06767 5.08310 5.10396 5.10819 5.11886 5.13455 5.14347 5.16632 5.17542 5.21549 5.22836 5.24611 5.26470 5.27036 5.29934 5.31319 5.37292 5.37804 5.38104 5.40074 5.41741 5.43393 5.43648 5.48134 5.49910 5.51583 5.53776 5.55908 5.57107 5.58992 5.59376 5.62151 5.66691 5.69041 5.70503 5.74877 5.75295 5.76762 5.77337 5.79651 5.84507 5.90847 6.08603 6.40598 6.46363 6.49442 6.50325 6.55481 6.58002 6.64845 6.65209 6.65576 6.65757 6.68719 6.71710 6.73820 6.77821 6.77982 6.80492 6.87623 6.90023 6.92180 6.93753 6.94515 6.95529 6.97785 6.99469 7.02074 7.03296 7.03879 7.06651 7.08220 7.13842 7.19219 7.24383 7.32305 7.36271 7.45083 7.45747 7.48970 7.63638 8.00999 8.03960 14.34230 14.35465 14.36922 14.37852 14.38066 14.38472 14.40835 14.41043 14.42576 14.43356 14.44203 14.45104 14.45800 14.47523 14.58051 14.64914 14.65159 14.65361 14.66515 14.79543 14.94375 15.02931 15.03051 15.05743 15.06323 16.03176 19.33158 19.35334 19.36053 19.37455 19.38398 19.38940 19.41254 19.41835 19.44912 19.46604 19.51929 19.56945 19.59604 19.61058 19.62800 49.97481 49.98618 49.99669 50.00413 50.08069 66.99524 67.06087 67.08879 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 0.588462 -0.696136 0.242335 -0.602807 0.347415 0.449682 0.235783 -1.029173 0.564407 -0.673407 0.233685 0.434983 -0.576231 0.230167 0.322952 1.080734 -0.393460 -0.408638 -0.350754 -0.00000 -0.0636 3.4002 1.4556 3.6993 -47.8688 -58.1196 -44.4740 0.9885 1.2950 -2.7969 2.2854 -7.9655 5.6801 0.9885 1.2950 -2.7969 -21.5670 4.3752 24.2451 17.6004 14.1212 -2.0549 -3.9623 11.2775 -0.1846 -16.4591 -1211.5578 -494.5071 -279.7288 5.4155 48.3129 36.1088 -24.5555 -3.5134 15.5879 -265.2234 -168.0899 -129.5970 -2.7478 -35.0823 -14.1077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-104 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1105675 RMSD=2.212e-09 Dipole=0.0797905,1.1069474,0.9415412 Quadrupole=1.7042415,-3.9061319,2.2018904,-0.1131047,0.6301967,-4.666079 PG=C01 [X(B1F3H10O5)] 0 -0.9103094969 1.1663270011 -0.7620226598 0 1.9370768385 1.8851075564 0.373527526 0 2.5400630283 2.4783883937 -0.084614656 0 -2.6699983021 0.0847170485 1.6783235866 0 -1.8640858954 -0.4432232318 1.5414563958 0 2.4747899697 1.1222052257 0.6969673883 0 -2.6802882494 0.335020127 2.6066108306 0 -0.0029330736 0.7299518568 -0.8895492249 0 0.7288737843 1.247415898 -0.4235207036 0 -2.3510729821 1.6915101334 -0.4593341771 0 -2.9939277785 1.4681088035 -1.1404843866 0 -2.6254237588 1.2044502017 0.3531991623 0 3.1183785722 -0.4570853735 0.9747792688 0 2.9833546173 -0.8725424173 1.8321695469 0 2.5886196412 -0.9758663066 0.3449288589 0 -0.0207743652 -0.7697218865 -0.573036451 0 1.2454796878 -1.2630627486 -0.8967161275 0 -0.2344144666 -0.9163563616 0.8235539506 0 -1.0442099043 -1.3219274224 -1.2953982681