Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF118 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2119,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071892/Gau-11623.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071892/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF118 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 19 12 14 15 20 17 18 20 21 23 24 25 1.0123 1.04 1.0493 1.5799 1.4714 0.9644 0.964 0.9793 1.6757 1.4463 0.9821 1.4547 1.7782 1.7843 0.9646 0.963 0.9654 1.7305 0.9639 0.994 0.985 0.9625 1.3969 1.4126 1.4123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 9 10 10 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 10 20 21 20 21 21 23 24 25 24 25 25 107.261 105.8782 106.9781 103.1166 101.5817 101.836 106.9049 115.5276 112.4708 106.2239 104.7645 104.0126 104.0756 105.3263 96.8762 108.1468 104.2606 105.4097 90.7582 112.2152 123.637 101.6087 119.8081 106.5152 108.6622 110.6902 111.8558 108.8873 108.7759 107.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 7 5 13 1 1 1 5 7 5 13 2 3 8 9 10 18 20 2 3 8 9 10 18 20 11 16 7 19 19 16 19 11 16 7 19 19 16 19 6 10 4 1 3 4 22 6 10 4 1 3 4 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.235 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 177.3561 178.667 170.2224 179.2964 175.6298 169.1919 182.5215 181.1549 182.4047 187.6118 172.0486 184.3029 179.2544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 8 22 22 22 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 10 20 21 10 20 21 9 20 21 9 20 21 23 24 25 23 24 25 9 10 21 9 10 21 -140.2826 -14.8762 -26.8337 98.5727 -167.0904 -57.9765 -54.0126 55.1013 -21.4992 90.0156 -134.0754 -22.5606 -41.6295 71.468 63.913 177.0105 41.4321 -59.6657 166.6163 -61.4648 -162.5627 63.7194 52.4444 164.824 -77.5619 -72.9052 39.4744 157.0886 56.3305 175.8544 -63.7695 179.4404 -61.0357 59.3404 -17.5444 -110.2613 124.5365 87.9652 -4.7517 -129.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 800.7144654561 25 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= 326 RedAO= T EigKep= 1.58D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00113 0.00193 0.00376 0.00505 0.00569 0.00629 0.00996 0.01043 0.01264 0.01597 0.01971 0.01984 0.02264 0.02627 0.02791 0.02960 0.03472 0.03674 0.03877 0.04545 0.04645 0.04985 0.05172 0.05550 0.05710 0.05968 0.06748 0.07067 0.07085 0.07466 0.08005 0.08460 0.08705 0.09068 0.09832 0.10778 0.11118 0.11566 0.12086 0.12230 0.13023 0.14486 0.15304 0.16208 0.16895 0.19290 0.24354 0.24656 0.30863 0.34375 0.38001 0.39466 0.41987 0.42706 0.43824 0.46082 0.46569 0.48197 0.50964 0.51188 0.54134 0.54597 0.54667 0.54786 0.54924 0.55217 0.57528 0.77027 -8.33762934e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.90976 1.93776 1.96926 3.02399 2.91070 1.82747 1.83747 1.85033 3.26134 2.80182 1.85502 2.72755 3.44328 3.41164 1.82818 1.82455 1.83925 3.35885 1.82554 1.87384 1.86010 1.82345 2.66035 2.70729 2.71645 1.88188 1.86281 1.87393 1.79703 1.77473 1.78035 1.88036 1.96798 1.96865 1.91712 1.86551 1.82814 1.83163 1.92892 1.65307 1.93621 1.77256 1.84739 1.46413 1.87500 2.28717 1.75165 2.13605 1.86574 1.90784 1.94785 1.95246 1.89985 1.88830 1.86574 3.10361 3.05449 3.12158 2.97542 3.13341 3.03088 2.86670 3.15343 3.14192 3.17112 3.34937 3.05893 3.26788 3.09457 -2.54064 -0.36262 -0.53586 1.64217 2.98025 -1.33394 -1.30616 0.66284 -0.34163 1.61001 -2.33011 -0.37848 -0.58687 1.41775 1.24766 -3.03091 0.58156 -1.12381 2.77188 -1.21132 -2.91669 0.97900 0.97596 2.83496 -1.38624 -1.18114 0.67786 2.73985 1.12834 -3.05230 -0.96271 -3.01997 -0.91742 1.17217 -0.56983 -2.03535 2.02708 1.27498 -0.19054 -2.41130 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00005 0.00031 0.00006 -0.00000 -0.00000 -0.00000 0.00019 -0.00005 0.00000 0.00004 -0.00003 0.00004 -0.00000 0.00001 0.00002 0.00033 -0.00000 -0.00003 -0.00002 0.00000 -0.00014 0.00010 0.00001 -0.00013 -0.00017 -0.00007 0.00000 -0.00036 0.00016 0.00001 0.00007 0.00000 -0.00042 -0.00018 -0.00004 -0.00005 -0.00037 -0.00010 0.00001 0.00027 0.00004 0.00024 -0.00032 0.00007 0.00016 -0.00010 -0.00001 0.00005 -0.00003 -0.00003 -0.00000 0.00005 -0.00004 0.00001 0.00009 0.00007 -0.00012 -0.00006 -0.00018 -0.00007 0.00002 -0.00015 -0.00004 0.00012 -0.00016 0.00007 -0.00015 -0.00031 -0.00024 -0.00055 -0.00049 0.00071 0.00036 0.00049 0.00014 0.00005 0.00027 0.00029 0.00050 -0.00025 -0.00014 -0.00031 -0.00020 -0.00017 -0.00043 -0.00005 0.00022 -0.00004 0.00034 0.00008 -0.00023 -0.00015 0.00005 -0.00026 -0.00018 0.00004 0.00006 -0.00004 0.00011 0.00012 0.00002 0.00077 0.00050 0.00050 0.00064 0.00037 0.00037 -0.00002 -0.00003 -0.00001 0.00015 0.00017 -0.00000 -0.00000 0.00001 0.00018 0.00008 0.00001 0.00004 -0.00009 -0.00006 0.00000 -0.00001 -0.00000 0.00031 -0.00001 -0.00002 -0.00002 -0.00000 -0.00005 -0.00002 -0.00001 -0.00000 -0.00002 -0.00005 -0.00002 -0.00011 -0.00001 0.00014 -0.00001 -0.00006 -0.00009 -0.00013 -0.00001 -0.00002 -0.00018 -0.00015 0.00005 0.00002 -0.00001 -0.00002 -0.00013 0.00009 0.00010 0.00004 -0.00006 0.00001 -0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00004 -0.00017 0.00010 -0.00000 -0.00005 0.00028 -0.00017 -0.00005 -0.00009 -0.00001 -0.00009 0.00009 0.00006 0.00003 -0.00010 -0.00008 -0.00012 -0.00010 -0.00005 -0.00016 -0.00010 -0.00021 -0.00011 -0.00008 -0.00005 -0.00002 0.00004 0.00018 0.00000 0.00015 -0.00001 -0.00013 0.00006 0.00010 -0.00002 0.00018 0.00018 0.00003 0.00008 0.00012 -0.00003 0.00001 -0.00005 -0.00004 -0.00006 0.00009 0.00010 0.00008 -0.00001 0.00002 -0.00003 -0.00012 -0.00010 -0.00015 -0.00003 -0.00004 0.00004 0.00046 0.00023 -0.00000 -0.00000 0.00000 0.00036 0.00003 0.00001 0.00008 -0.00012 -0.00002 -0.00000 0.00000 0.00001 0.00064 -0.00001 -0.00005 -0.00005 0.00000 -0.00019 0.00009 -0.00000 -0.00013 -0.00019 -0.00012 -0.00002 -0.00048 0.00015 0.00015 0.00005 -0.00005 -0.00051 -0.00031 -0.00006 -0.00007 -0.00055 -0.00025 0.00006 0.00029 0.00003 0.00021 -0.00045 0.00016 0.00026 -0.00006 -0.00007 0.00006 -0.00003 -0.00006 -0.00000 0.00008 -0.00004 0.00005 -0.00008 0.00018 -0.00012 -0.00011 0.00010 -0.00024 -0.00003 -0.00023 -0.00005 0.00003 -0.00007 0.00013 -0.00012 -0.00041 -0.00032 -0.00067 -0.00059 0.00066 0.00020 0.00038 -0.00007 -0.00005 0.00019 0.00024 0.00048 -0.00021 0.00004 -0.00030 -0.00006 -0.00018 -0.00056 0.00001 0.00032 -0.00006 0.00051 0.00026 -0.00020 -0.00007 0.00017 -0.00029 -0.00017 -0.00000 0.00001 -0.00010 0.00020 0.00022 0.00010 0.00077 0.00053 0.00048 0.00051 0.00027 0.00022 1.90973 1.93772 1.96930 3.02445 2.91093 1.82747 1.83747 1.85033 3.26170 2.80185 1.85503 2.72763 3.44316 3.41161 1.82818 1.82455 1.83927 3.35949 1.82554 1.87379 1.86005 1.82345 2.66016 2.70738 2.71645 1.88175 1.86262 1.87381 1.79701 1.77426 1.78051 1.88052 1.96803 1.96860 1.91661 1.86521 1.82809 1.83156 1.92837 1.65282 1.93627 1.77285 1.84742 1.46434 1.87455 2.28733 1.75191 2.13599 1.86567 1.90790 1.94782 1.95240 1.89985 1.88838 1.86571 3.10366 3.05441 3.12175 2.97530 3.13330 3.03098 2.86645 3.15339 3.14168 3.17107 3.34940 3.05886 3.26801 3.09445 -2.54105 -0.36294 -0.53653 1.64158 2.98091 -1.33374 -1.30577 0.66277 -0.34168 1.61020 -2.32988 -0.37799 -0.58708 1.41779 1.24735 -3.03096 0.58138 -1.12437 2.77189 -1.21100 -2.91675 0.97951 0.97622 2.83476 -1.38631 -1.18097 0.67757 2.73968 1.12833 -3.05228 -0.96281 -3.01977 -0.91720 1.17227 -0.56906 -2.03482 2.02755 1.27549 -0.19027 -2.41108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001555 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.924140e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 19 12 14 15 20 17 18 20 21 23 24 25 1.0106 1.0254 1.0421 1.6002 1.5403 0.9671 0.9723 0.9792 1.7258 1.4827 0.9816 1.4434 1.8221 1.8054 0.9674 0.9655 0.9733 1.7774 0.966 0.9916 0.9843 0.9649 1.4078 1.4326 1.4375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 9 10 10 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 10 20 21 20 21 21 23 24 25 24 25 25 107.8239 106.7313 107.3681 102.9622 101.6848 102.0068 107.7369 112.7569 112.7952 109.843 106.886 104.7448 104.9448 110.519 94.7141 110.9368 101.5601 105.8478 83.8886 107.4296 131.0449 100.3622 122.3866 106.8988 109.3111 111.6037 111.8678 108.8534 108.1918 106.8993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 7 5 13 1 1 1 5 7 5 2 3 8 9 10 18 20 2 3 8 9 10 18 11 16 7 19 19 16 19 11 16 7 19 19 16 6 10 4 1 3 4 22 6 10 4 1 3 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0093 178.8532 170.4792 179.5311 173.6567 164.2496 180.6781 180.0186 181.6918 191.905 175.2636 187.2357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 8 22 22 22 8 8 8 10 10 10 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 10 20 21 10 20 21 9 20 21 9 20 21 23 24 25 23 24 25 9 10 21 9 10 -145.5682 -20.7766 -30.7022 94.0894 170.7557 -76.4293 -74.8372 37.9777 -19.574 92.2465 -133.5057 -21.6851 -33.6253 81.231 71.4855 -173.6582 33.3211 -64.3897 158.8173 -69.4034 -167.1143 56.0928 55.9182 162.431 -79.4256 -67.6743 38.8385 156.9819 64.6489 -174.8837 -55.1592 -173.0315 -52.564 67.1604 -32.6489 -116.6168 116.1429 73.0508 -10.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253970182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2118,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; 0.000000 1.012251 0.000000 1.040007 1.652580 0.000000 3.000794 2.068295 3.695853 0.000000 3.950015 4.301207 3.273632 5.759617 0.000000 3.753608 3.920445 3.257218 5.109319 0.963958 0.000000 2.494921 2.922603 2.961829 3.971682 3.697338 3.325829 0.000000 1.049290 1.645252 1.679268 3.227807 3.659903 3.382722 1.446261 0.000000 3.942463 4.458653 3.389631 5.987469 0.979302 1.522071 3.250872 3.466093 0.000000 2.936231 3.535669 3.108995 4.827832 3.178223 3.003417 0.982052 1.970304 2.535653 0.000000 2.590925 1.579948 3.067368 0.964445 5.157736 4.570310 3.972150 3.017807 5.492668 4.702687 0.000000 2.969694 2.050265 3.266443 1.520273 4.694241 3.999610 3.930685 3.198934 5.115186 4.590532 0.964643 0.000000 6.230704 6.673529 6.234436 7.554498 4.454267 4.310575 4.002504 5.269522 3.714590 3.371234 7.507121 7.086172 0.000000 6.553384 6.916713 6.463250 7.743620 4.263105 4.084726 4.470356 5.645883 3.668659 3.859240 7.635606 7.108297 0.962992 0.000000 5.815993 6.166919 5.954746 6.851517 4.535776 4.211093 3.457095 4.813054 3.868203 3.030286 6.894845 6.483222 0.965367 1.520351 0.000000 2.510606 2.975468 1.471359 4.891858 2.666256 2.993113 3.965476 2.966501 3.001876 3.799575 4.116146 4.110647 6.460791 6.547316 6.373291 0.000000 2.963956 3.143691 1.994368 4.853514 3.098499 3.316335 4.645833 3.569185 3.656954 4.585453 3.972790 3.927370 7.172388 7.173130 7.052462 0.963925 0.000000 2.901895 3.332941 1.968115 5.115973 1.675688 2.094214 3.711038 3.038716 2.107164 3.401056 4.383785 4.176387 5.688153 5.688314 5.656677 0.994001 1.557686 0.000000 4.236688 4.934467 4.011842 6.422324 2.742765 3.004027 2.760715 3.477464 1.778194 1.784263 6.145358 5.919789 2.704377 3.101192 2.920351 4.080662 4.926268 3.444075 0.000000 4.962666 5.567612 4.828512 6.838806 3.246444 3.352042 3.098941 4.100209 2.335976 2.204821 6.646298 6.338220 1.730549 2.191603 2.080086 4.949408 5.744086 4.238012 0.985039 0.000000 4.662754 5.476417 4.412790 7.090296 3.408533 3.830840 3.376684 3.979439 2.446284 2.411888 6.807908 6.673239 3.196047 3.693515 3.545445 4.412550 5.319560 3.892704 0.962451 1.560648 0.000000 3.370606 3.389591 3.828565 3.754269 3.968938 3.290695 1.454717 2.453815 3.704645 2.042717 3.888363 3.582173 3.860689 4.141346 3.103540 4.748293 5.245751 4.342800 3.501008 3.513148 4.309886 0.000000 3.502304 3.202593 4.205432 2.823627 5.054499 4.308063 2.316927 2.813392 4.929428 3.187819 3.263887 3.088499 5.158727 5.440298 4.321400 5.354087 5.710581 5.142242 4.817715 4.887280 5.570785 1.396934 0.000000 4.672245 4.777643 5.107416 5.013416 4.720006 4.098459 2.358785 3.678503 4.283520 2.614098 5.249308 4.909103 3.050572 3.420378 2.128912 5.928188 6.494626 5.412448 3.675308 3.317613 4.432596 1.412639 2.285730 0.000000 3.645569 3.531326 3.782520 3.941374 3.127533 2.262000 2.374949 2.947641 3.152661 2.622672 3.818346 3.214034 3.976367 3.932704 3.384798 4.352415 4.690272 3.770612 3.592831 3.614608 4.523875 1.412282 2.283849 2.284110 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1893,.3686,-1.1658;-2.7168,-.2335,-.5463;-2.164,1.3129,-.7306;-3.286,-2.0979,.145;.2086,2.3378,1.2786;.0929,1.4417,1.6145;.1437,-.5111,-1.0772;-1.2068,.0004,-1.1561;.8438,2.219,.5428;.7437,.2663,-1.0717;-3.4523,-1.2024,.462;-2.9397,-1.1441,1.2771;3.9152,.1843,.0685;3.9943,.3967,1.0044;3.4073,-.6366,.0562;-2.0617,2.6325,-.088;-2.7797,2.7121,.5502;-1.2308,2.5769,.4547;1.8318,1.6588,-.8254;2.6593,1.2138,-.5297;2.0726,2.2158,-1.5725;.4052,-1.423,.0257;-.4962,-2.4874,-.0511;1.721,-1.9318,-.0487;.2547,-.7893,1.2788; 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0.000000 1.010602 0.000000 1.025419 1.645357 0.000000 3.081079 2.132256 3.756218 0.000000 3.862659 4.262283 3.251898 5.967280 0.000000 3.573558 3.806896 3.163452 5.295927 0.972347 0.000000 2.524413 2.964312 2.991623 4.306535 3.489705 2.983780 0.000000 1.042087 1.647307 1.665950 3.429179 3.507879 3.115779 1.482659 0.000000 3.900719 4.473384 3.400619 6.276142 0.979152 1.526865 3.126863 3.384488 0.000000 2.977709 3.598037 3.170778 5.170718 3.010114 2.720429 0.981634 2.012129 2.424660 0.000000 2.610344 1.600227 3.077674 0.967058 5.201841 4.578419 4.067610 3.060806 5.600081 4.825742 0.000000 3.023690 2.096666 3.396798 1.532109 4.875962 4.138660 3.950462 3.221252 5.341248 4.693353 0.967433 0.000000 6.185012 6.642752 6.213816 7.882682 4.235284 4.037189 3.916189 5.222240 3.597567 3.305757 7.543890 7.086847 0.000000 6.620897 7.020927 6.544284 8.242622 4.145046 3.980806 4.505252 5.712073 3.648828 3.901263 7.831304 7.294564 0.965509 0.000000 5.651312 6.005161 5.786860 7.076809 4.099737 3.691175 3.295818 4.661616 3.576957 2.889659 6.791835 6.301270 0.973291 1.537592 0.000000 2.563359 3.051972 1.540275 5.034679 2.709007 3.027424 4.014178 2.997554 3.035232 3.870175 4.211968 4.387572 6.438921 6.600719 6.188126 0.000000 3.065802 3.284542 2.090235 5.029720 3.172522 3.425467 4.726956 3.639451 3.713567 4.679355 4.133201 4.299289 7.148492 7.228470 6.858738 0.966036 0.000000 2.901985 3.369265 1.991944 5.299522 1.725826 2.145614 3.700760 3.015120 2.154132 3.426938 4.466537 4.435275 5.637747 5.717854 5.424991 0.991593 1.561941 0.000000 4.303275 5.049206 4.126417 6.822811 2.778885 2.995859 2.785034 3.536049 1.822107 1.805360 6.349486 6.184733 2.737163 3.209670 2.892202 4.201138 5.064641 3.572546 0.000000 5.009732 5.659087 4.910409 7.259925 3.196460 3.272224 3.107455 4.143049 2.315904 2.206239 6.830934 6.554191 1.777425 2.300980 2.095444 5.026743 5.837111 4.309075 0.984320 0.000000 4.759082 5.606748 4.575586 7.457427 3.533173 3.877535 3.419061 4.064024 2.561289 2.461012 7.011822 6.941476 3.277936 3.812487 3.586482 4.600678 5.515668 4.094577 0.964926 1.565932 0.000000 3.344657 3.386289 3.778595 4.173955 3.665424 2.863324 1.443358 2.436629 3.542950 2.035871 3.965580 3.528427 3.758595 4.177995 2.909245 4.705024 5.232868 4.239332 3.553004 3.555929 4.369331 0.000000 3.571234 3.292887 4.251544 3.335583 4.855707 3.999820 2.325744 2.870794 4.845874 3.195556 3.422377 3.001882 5.001102 5.438191 4.085814 5.429729 5.836717 5.148039 4.874323 4.912021 5.623861 1.407794 0.000000 4.686965 4.809950 5.067276 5.496141 4.270507 3.542192 2.378741 3.707445 3.984808 2.579853 5.353183 4.842373 2.795407 3.256934 1.836165 5.838814 6.419166 5.235939 3.624401 3.240980 4.411651 1.432638 2.310373 0.000000 3.496156 3.398546 3.602944 4.250043 2.834373 1.879772 2.386470 2.842394 3.075675 2.688266 3.773056 3.136261 4.068502 4.175267 3.328097 4.175425 4.518252 3.569212 3.793448 3.838134 4.720352 1.437485 2.304742 2.305669 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1753,.4986,-1.131;-2.7437,-.1309,-.5815;-2.1382,1.3979,-.6397;-3.7787,-1.9471,-.1611;.3886,2.0684,1.2944;.2343,1.1186,1.4341;.1568,-.467,-1.0923;-1.2101,.1058,-1.1342;.9852,2.0821,.5181;.7941,.2797,-1.0924;-3.5956,-1.1338,.3291;-3.021,-1.4092,1.0571;3.8639,-.0334,.0934;4.0883,.2232,.9967;3.1823,-.7214,.1899;-1.949,2.7361,.0991;-2.6369,2.8629,.7653;-1.1117,2.5682,.603;1.9691,1.643,-.9513;2.7663,1.158,-.6382;2.2424,2.1706,-1.7117;.3509,-1.3677,.0187;-.4873,-2.4878,-.1381;1.7094,-1.8145,.1044;.0362,-.7439,1.2749; 0.8015880 0.5481857 0.3888699 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.18815488e+00 1.94766329e+00 7.85905617e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000371451 0.001562985 -0.000515562 0.000002035 -0.000503794 -0.002237039 -0.003332968 0.000439154 0.001015080 -0.003174087 0.000180879 0.000573765 0.002847330 0.000204328 -0.000635947 -0.002698398 -0.000548260 0.004163806 -0.000585356 0.000018627 -0.002241435 0.000184532 -0.000142676 0.000880789 -0.001828900 -0.001369031 -0.001953585 0.000026060 -0.000599490 0.001260769 0.000858325 0.001960565 0.000267025 0.002120438 -0.001610758 0.001739048 -0.000155597 -0.000901304 -0.002453210 0.002788138 -0.001894084 0.001610040 -0.003985847 0.003001878 0.003149310 0.001827365 0.000259483 -0.002117688 0.001832513 0.001912282 0.001050667 0.000293833 -0.000457237 -0.000284908 0.000605412 0.001554316 0.000637442 -0.000178296 -0.000877519 0.000008005 0.000067103 0.000121959 -0.002832729 0.000470119 0.002690497 -0.008696069 -0.006455029 0.006392267 0.005570818 -0.002136490 -0.011142294 -0.001225586 0.010236316 -0.000252773 0.003267193 0.011142294 0.002881488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073255839117 -860.073257702300 -0.000001863183 -860.073257703734 -0.000000001434 -860.073257724328 -0.000000020594 -860.073257724664 -0.000000000336 -860.073257724661 0.000000000003 -860.073257725 6 8.572694917994e+02 -3.644526860956e+03 1.124926988393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT13834.200S Tue Apr 25 12:21:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.764965 0.494171 0.536180 0.310577 -0.623640 0.289140 -0.944204 0.531619 0.373860 0.460192 -0.573134 0.306119 -0.623303 0.311339 0.325301 -0.742779 0.328225 0.431703 -0.810093 0.444629 0.341335 1.020288 -0.459557 -0.475728 -0.487274 -0.00000 -24.64351 -24.64056 -24.63726 -19.17307 -19.14981 -19.13474 -19.13217 -19.13208 -19.12186 -19.11672 -6.85225 -1.19425 -1.15178 -1.14923 -1.07804 -1.03584 -1.02836 -1.02403 -1.01531 -1.00450 -1.00063 -0.57704 -0.57277 -0.56959 -0.54909 -0.54611 -0.54167 -0.54026 -0.53119 -0.51773 -0.49644 -0.49182 -0.44609 -0.44010 -0.42425 -0.41906 -0.41536 -0.40766 -0.40249 -0.40009 -0.39128 -0.38312 -0.37626 -0.36723 -0.35985 -0.34560 -0.33667 -0.33126 -0.33014 -0.32403 -0.32032 -0.00530 0.01312 0.02708 0.03503 0.05721 0.06803 0.08589 0.09338 0.10155 0.10778 0.11894 0.12644 0.13842 0.13938 0.14623 0.15154 0.15583 0.16274 0.16745 0.17210 0.17717 0.18126 0.19203 0.19552 0.19933 0.21324 0.21716 0.21987 0.23149 0.23723 0.24045 0.24997 0.25974 0.26371 0.26889 0.27015 0.27345 0.28025 0.28354 0.28796 0.29356 0.30152 0.30422 0.30689 0.31498 0.32213 0.33479 0.33887 0.34970 0.35807 0.36451 0.38050 0.38569 0.38994 0.41981 0.44355 0.45213 0.46393 0.47579 0.49450 0.50289 0.51531 0.52094 0.52668 0.54490 0.54796 0.55345 0.56349 0.56874 0.57876 0.59018 0.59327 0.60339 0.62308 0.64234 0.66310 0.66810 0.69332 0.70781 0.78395 0.92575 0.94494 0.95352 0.96537 0.97430 0.98195 0.98801 0.98954 1.00619 1.01262 1.02506 1.03236 1.04564 1.05439 1.06606 1.07207 1.08559 1.09108 1.10321 1.11977 1.12491 1.16508 1.19024 1.19358 1.23572 1.23898 1.25127 1.26816 1.28013 1.29510 1.31946 1.32455 1.33454 1.34008 1.34859 1.35923 1.37028 1.38266 1.38982 1.39859 1.40503 1.41176 1.42980 1.43748 1.44579 1.46308 1.47322 1.48165 1.49728 1.50361 1.53032 1.55049 1.57183 1.59346 1.60781 1.61925 1.63148 1.64343 1.65340 1.67202 1.68728 1.70570 1.72561 1.74769 1.76614 1.80206 1.81496 1.84891 1.88332 1.97123 1.97800 2.01148 2.02044 2.02959 2.05538 2.06025 2.10330 2.14664 2.21454 2.22298 2.23088 2.25902 2.28186 2.30623 2.32923 2.37340 2.39895 2.43308 2.45655 2.48663 2.54724 2.58672 2.59571 2.60331 2.63843 2.69337 2.71157 2.72188 2.76385 2.78951 2.80852 2.83352 2.86245 2.89086 3.06778 3.09130 3.10449 3.10788 3.11920 3.12365 3.13264 3.14554 3.15479 3.16124 3.16470 3.22017 3.23473 3.27991 3.29246 3.29919 3.30723 3.31484 3.33131 3.37866 3.51407 3.52898 3.67444 3.68306 3.69174 3.71655 3.73348 3.78540 3.80280 3.81357 3.82282 3.83995 3.84466 3.85728 3.87132 3.88820 3.89596 3.90290 3.91524 3.92599 3.94193 3.94852 3.95448 3.96730 4.09701 4.22118 4.23333 4.37580 4.64963 4.66101 4.96279 4.98009 5.00304 5.01376 5.03086 5.08697 5.15720 5.29199 5.36432 5.37775 5.39584 5.45539 5.46695 5.58227 5.60278 5.63533 5.65538 5.66785 5.69534 5.72715 5.78035 6.31123 6.32935 6.36557 6.41092 6.44616 6.46284 6.47763 6.62459 6.65798 14.56572 49.85761 49.87748 49.89264 49.90100 49.92663 49.94423 49.99300 66.83283 66.85430 66.85938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712998 0.500631 0.523243 0.316444 -0.647337 0.298187 -0.890991 0.514694 0.361813 0.467206 -0.604874 0.321658 -0.658348 0.316902 0.325517 -0.739517 0.329201 0.415261 -0.804958 0.425817 0.355701 1.002377 -0.452732 -0.476912 -0.485986 -0.00000 -1.62192082e+00 1.66046928e+00 2.31400886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1225 4.2205 0.5882 5.9290 -52.3094 -76.6424 -68.8377 13.0277 -2.6261 -4.1857 13.6204 -10.7126 -2.9078 13.0277 -2.6261 -4.1857 -42.9264 1.1327 -0.8914 -25.7633 6.2107 28.3961 9.5506 2.8551 -5.1082 -24.9280 -1837.9717 -1217.7784 -335.5718 137.4415 114.0559 72.2341 -22.0578 -31.9811 -38.7127 -347.4667 -293.1346 -230.2799 19.4757 -69.0740 21.1420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0732577 7.057E-9 1.5E-5 -8.9783209,5.9354816,3.0428392,-6.2277823,0.8559887,9.516763 C01 [X(B1F3H14O7)] 1.4703772 1.7563427 -0.4411158 -0.000003037 0.000017098 -0.000009910 -0.000005628 -0.000022617 -0.000017290 -0.000030404 -0.000000344 0.000006501 0.000006242 -0.000007555 -0.000000000 0.000016911 -0.000007593 0.000007295 -0.000003181 0.000006747 -0.000007794 0.000001130 0.000020250 -0.000035419 0.000004571 0.000013921 0.000017201 -0.000018374 -0.000010169 -0.000009007 0.000008261 -0.000028517 -0.000004393 -0.000002010 0.000025513 0.000021110 -0.000004983 -0.000003342 -0.000009081 -0.000016454 -0.000037342 0.000016220 0.000013359 0.000011904 -0.000002706 0.000007948 0.000008106 0.000004506 0.000016411 -0.000008659 -0.000005037 -0.000005770 0.000002443 -0.000010709 -0.000009020 0.000021193 -0.000009403 -0.000010592 0.000017433 0.000018111 0.000025914 0.000020349 -0.000013639 -0.000005725 -0.000014727 0.000001766 -0.000006705 -0.000012585 0.000048280 0.000016541 -0.000017904 -0.000008026 0.000006093 0.000008906 0.000008239 -0.000001497 -0.000002509 -0.000006815 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF118 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; Optimization 7H2O-BF3/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-BF3/water/CONF118/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 19 12 14 15 20 17 18 20 21 23 24 25 1.0106 1.0254 1.0421 1.6002 1.5403 0.9671 0.9723 0.9792 1.7258 1.4827 0.9816 1.4434 1.8221 1.8054 0.9674 0.9655 0.9733 1.7774 0.966 0.9916 0.9843 0.9649 1.4078 1.4326 1.4375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 9 9 9 10 10 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 15 20 20 17 18 18 10 20 21 20 21 21 23 24 25 24 25 25 107.8239 106.7313 107.3681 102.9622 101.6848 102.0068 107.7369 112.7569 112.7952 109.843 106.886 104.7448 104.9448 110.519 94.7141 110.9368 101.5601 105.8478 83.8886 107.4296 131.0449 100.3622 122.3866 106.8988 109.3111 111.6037 111.8678 108.8534 108.1918 106.8993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 7 5 13 1 1 1 5 7 5 13 2 3 8 9 10 18 20 2 3 8 9 10 18 20 11 16 7 19 19 16 19 11 16 7 19 19 16 19 6 10 4 1 3 4 22 6 10 4 1 3 4 22 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0093 178.8532 170.4792 179.5311 173.6567 164.2496 180.6781 180.0186 181.6918 191.905 175.2636 187.2357 177.306 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 8 22 22 22 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 10 20 21 10 20 21 9 20 21 9 20 21 23 24 25 23 24 25 9 10 21 9 10 21 -145.5682 -20.7766 -30.7022 94.0894 170.7557 -76.4293 -74.8372 37.9777 -19.574 92.2465 -133.5057 -21.6851 -33.6253 81.231 71.4855 -173.6582 33.3211 -64.3897 158.8173 -69.4034 -167.1143 56.0928 55.9182 162.431 -79.4256 -67.6743 38.8385 156.9819 64.6489 -174.8837 -55.1592 -173.0315 -52.564 67.1604 -32.6489 -116.6168 116.1429 73.0508 -10.9171 -138.1573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00084 0.00094 0.00121 0.00183 0.00296 0.00370 0.00532 0.00604 0.00679 0.00722 0.00851 0.00953 0.01037 0.01097 0.01114 0.01214 0.01236 0.01342 0.01561 0.01685 0.01735 0.01798 0.01884 0.02083 0.02263 0.02413 0.02448 0.02609 0.02874 0.03091 0.03153 0.03321 0.03449 0.03995 0.04462 0.04765 0.05738 0.06254 0.06558 0.07434 0.07658 0.08332 0.08419 0.09160 0.09943 0.13879 0.16247 0.19010 0.21152 0.26502 0.27837 0.32063 0.32450 0.36038 0.38837 0.39172 0.40344 0.42644 0.46177 0.46757 0.48451 0.49020 0.52001 0.52196 0.52374 0.52572 0.52842 0.67313 Angle between quadratic step and forces= 70.33 degrees. 1 2 3 0.00270095 0.00000515 0.00000000 0.00000469 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.90976 1.93776 1.96926 3.02399 2.91070 1.82747 1.83747 1.85033 3.26134 2.80182 1.85502 2.72755 3.44328 3.41164 1.82818 1.82455 1.83925 3.35885 1.82554 1.87384 1.86010 1.82345 2.66035 2.70729 2.71645 1.88188 1.86281 1.87393 1.79703 1.77473 1.78035 1.88036 1.96798 1.96865 1.91712 1.86551 1.82814 1.83163 1.92892 1.65307 1.93621 1.77256 1.84739 1.46413 1.87500 2.28717 1.75165 2.13605 1.86574 1.90784 1.94785 1.95246 1.89985 1.88830 1.86574 3.10361 3.05449 3.12158 2.97542 3.13341 3.03088 2.86670 3.15343 3.14192 3.17112 3.34937 3.05893 3.26788 3.09457 -2.54064 -0.36262 -0.53586 1.64217 2.98025 -1.33394 -1.30616 0.66284 -0.34163 1.61001 -2.33011 -0.37848 -0.58687 1.41775 1.24766 -3.03091 0.58156 -1.12381 2.77188 -1.21132 -2.91669 0.97900 0.97596 2.83496 -1.38624 -1.18114 0.67786 2.73985 1.12834 -3.05230 -0.96271 -3.01997 -0.91742 1.17217 -0.56983 -2.03535 2.02708 1.27498 -0.19054 -2.41130 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 -0.00021 0.00010 0.00085 0.00099 -0.00001 0.00000 0.00003 0.00114 -0.00028 0.00005 0.00017 -0.00008 -0.00100 -0.00000 0.00001 0.00002 0.00232 -0.00001 -0.00012 -0.00012 0.00001 -0.00011 -0.00006 -0.00006 0.00014 0.00004 -0.00015 -0.00007 -0.00091 0.00007 0.00050 0.00032 -0.00013 -0.00014 -0.00080 -0.00008 -0.00013 -0.00388 -0.00129 0.00010 0.00059 0.00000 0.00070 -0.00244 -0.00000 0.00111 0.00117 -0.00018 0.00005 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00010 -0.00018 0.00047 0.00016 -0.00064 0.00003 -0.00064 0.00002 -0.00045 -0.00034 0.00035 -0.00052 -0.00016 -0.00060 -0.00273 -0.00224 -0.00249 -0.00200 -0.00011 -0.00069 -0.00023 -0.00081 0.00196 0.00235 0.00182 0.00222 -0.00128 -0.00089 -0.00153 -0.00114 -0.00014 -0.00187 0.00251 0.00084 -0.00089 0.00349 0.00060 -0.00192 -0.00042 0.00024 -0.00228 -0.00078 -0.00007 -0.00003 -0.00010 0.00074 0.00078 0.00071 0.00382 0.00293 0.00087 0.00273 0.00184 -0.00022 -0.00012 -0.00021 0.00010 0.00085 0.00099 -0.00001 0.00000 0.00003 0.00114 -0.00028 0.00005 0.00017 -0.00008 -0.00100 -0.00000 0.00001 0.00002 0.00232 -0.00001 -0.00012 -0.00012 0.00001 -0.00011 -0.00006 -0.00006 0.00014 0.00004 -0.00015 -0.00007 -0.00091 0.00007 0.00050 0.00032 -0.00013 -0.00014 -0.00080 -0.00008 -0.00014 -0.00388 -0.00129 0.00010 0.00059 0.00000 0.00070 -0.00244 -0.00000 0.00111 0.00117 -0.00019 0.00005 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00010 -0.00018 0.00047 0.00016 -0.00064 0.00003 -0.00064 0.00002 -0.00045 -0.00034 0.00035 -0.00052 -0.00016 -0.00060 -0.00273 -0.00224 -0.00249 -0.00200 -0.00011 -0.00069 -0.00023 -0.00081 0.00196 0.00235 0.00182 0.00222 -0.00128 -0.00089 -0.00153 -0.00114 -0.00014 -0.00187 0.00251 0.00084 -0.00089 0.00349 0.00060 -0.00192 -0.00042 0.00024 -0.00228 -0.00078 -0.00007 -0.00003 -0.00010 0.00074 0.00078 0.00071 0.00382 0.00293 0.00087 0.00273 0.00184 -0.00022 1.90964 1.93755 1.96936 3.02484 2.91169 1.82746 1.83747 1.85036 3.26248 2.80154 1.85507 2.72772 3.44320 3.41064 1.82818 1.82455 1.83927 3.36117 1.82553 1.87372 1.85997 1.82346 2.66024 2.70724 2.71639 1.88203 1.86285 1.87377 1.79696 1.77383 1.78042 1.88087 1.96830 1.96852 1.91698 1.86471 1.82807 1.83150 1.92504 1.65178 1.93631 1.77315 1.84739 1.46484 1.87256 2.28716 1.75276 2.13722 1.86555 1.90789 1.94780 1.95242 1.89989 1.88832 1.86574 3.10352 3.05430 3.12204 2.97558 3.13277 3.03091 2.86606 3.15345 3.14147 3.17078 3.34972 3.05841 3.26772 3.09397 -2.54337 -0.36487 -0.53834 1.64017 2.98014 -1.33463 -1.30639 0.66203 -0.33967 1.61236 -2.32829 -0.37626 -0.58815 1.41686 1.24613 -3.03205 0.58142 -1.12568 2.77439 -1.21048 -2.91758 0.98249 0.97656 2.83304 -1.38665 -1.18090 0.67558 2.73907 1.12826 -3.05232 -0.96281 -3.01923 -0.91663 1.17288 -0.56601 -2.03242 2.02794 1.27771 -0.18870 -2.41152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.010853 0.002702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799912e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.2716851031 25 25 25 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) -0.0256595391 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.010602 0.000000 1.025419 1.645357 0.000000 3.081079 2.132256 3.756218 0.000000 3.862659 4.262283 3.251898 5.967280 0.000000 3.573558 3.806896 3.163452 5.295927 0.972347 0.000000 2.524413 2.964312 2.991623 4.306535 3.489705 2.983780 0.000000 1.042087 1.647307 1.665950 3.429179 3.507879 3.115779 1.482659 0.000000 3.900719 4.473384 3.400619 6.276142 0.979152 1.526865 3.126863 3.384488 0.000000 2.977709 3.598037 3.170778 5.170718 3.010114 2.720429 0.981634 2.012129 2.424660 0.000000 2.610344 1.600227 3.077674 0.967058 5.201841 4.578419 4.067610 3.060806 5.600081 4.825742 0.000000 3.023690 2.096666 3.396798 1.532109 4.875962 4.138660 3.950462 3.221252 5.341248 4.693353 0.967433 0.000000 6.185012 6.642752 6.213816 7.882682 4.235284 4.037189 3.916189 5.222240 3.597567 3.305757 7.543890 7.086847 0.000000 6.620897 7.020927 6.544284 8.242622 4.145046 3.980806 4.505252 5.712073 3.648828 3.901263 7.831304 7.294564 0.965509 0.000000 5.651312 6.005161 5.786860 7.076809 4.099737 3.691175 3.295818 4.661616 3.576957 2.889659 6.791835 6.301270 0.973291 1.537592 0.000000 2.563359 3.051972 1.540275 5.034679 2.709007 3.027424 4.014178 2.997554 3.035232 3.870175 4.211968 4.387572 6.438921 6.600719 6.188126 0.000000 3.065802 3.284542 2.090235 5.029720 3.172522 3.425467 4.726956 3.639451 3.713567 4.679355 4.133201 4.299289 7.148492 7.228470 6.858738 0.966036 0.000000 2.901985 3.369265 1.991944 5.299522 1.725826 2.145614 3.700760 3.015120 2.154132 3.426938 4.466537 4.435275 5.637747 5.717854 5.424991 0.991593 1.561941 0.000000 4.303275 5.049206 4.126417 6.822811 2.778885 2.995859 2.785034 3.536049 1.822107 1.805360 6.349486 6.184733 2.737163 3.209670 2.892202 4.201138 5.064641 3.572546 0.000000 5.009732 5.659087 4.910409 7.259925 3.196460 3.272224 3.107455 4.143049 2.315904 2.206239 6.830934 6.554191 1.777425 2.300980 2.095444 5.026743 5.837111 4.309075 0.984320 0.000000 4.759082 5.606748 4.575586 7.457427 3.533173 3.877535 3.419061 4.064024 2.561289 2.461012 7.011822 6.941476 3.277936 3.812487 3.586482 4.600678 5.515668 4.094577 0.964926 1.565932 0.000000 3.344657 3.386289 3.778595 4.173955 3.665424 2.863324 1.443358 2.436629 3.542950 2.035871 3.965580 3.528427 3.758595 4.177995 2.909245 4.705024 5.232868 4.239332 3.553004 3.555929 4.369331 0.000000 3.571234 3.292887 4.251544 3.335583 4.855707 3.999820 2.325744 2.870794 4.845874 3.195556 3.422377 3.001882 5.001102 5.438191 4.085814 5.429729 5.836717 5.148039 4.874323 4.912021 5.623861 1.407794 0.000000 4.686965 4.809950 5.067276 5.496141 4.270507 3.542192 2.378741 3.707445 3.984808 2.579853 5.353183 4.842373 2.795407 3.256934 1.836165 5.838814 6.419166 5.235939 3.624401 3.240980 4.411651 1.432638 2.310373 0.000000 3.496156 3.398546 3.602944 4.250043 2.834373 1.879772 2.386470 2.842394 3.075675 2.688266 3.773056 3.136261 4.068502 4.175267 3.328097 4.175425 4.518252 3.569212 3.793448 3.838134 4.720352 1.437485 2.304742 2.305669 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1753,.4986,-1.131;-2.7437,-.1309,-.5815;-2.1382,1.3979,-.6397;-3.7787,-1.9471,-.1611;.3886,2.0684,1.2944;.2343,1.1186,1.4341;.1568,-.467,-1.0923;-1.2101,.1058,-1.1342;.9852,2.0821,.5181;.7941,.2797,-1.0924;-3.5956,-1.1338,.3291;-3.021,-1.4092,1.0571;3.8639,-.0334,.0934;4.0883,.2232,.9967;3.1823,-.7214,.1899;-1.949,2.7361,.0991;-2.6369,2.8629,.7653;-1.1117,2.5682,.603;1.9691,1.643,-.9513;2.7663,1.158,-.6382;2.2424,2.1706,-1.7117;.3509,-1.3677,.0187;-.4873,-2.4878,-.1381;1.7094,-1.8145,.1044;.0362,-.7439,1.2749; 0.8015880 0.5481857 0.3888699 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073257724660 -860.073257725 1 8.572694911961e+02 -3.644526851243e+03 1.124926979284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 8.62D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D+00 1.41D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.05D-02 2.51D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 1.06D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.09D-07 5.16D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.06D-10 1.61D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.98D-13 3.79D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.41D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.954 0.563 95.032 0.240 -0.179 87.855 90.521 1.139 89.252 0.155 -0.334 84.023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4156.399S Tue Apr 25 12:30:29 2023 -24.64351 -24.64056 -24.63726 -19.17307 -19.14981 -19.13474 -19.13217 -19.13208 -19.12186 -19.11672 -6.85225 -1.19425 -1.15178 -1.14923 -1.07804 -1.03584 -1.02836 -1.02403 -1.01531 -1.00450 -1.00063 -0.57704 -0.57277 -0.56959 -0.54909 -0.54611 -0.54167 -0.54026 -0.53119 -0.51773 -0.49644 -0.49182 -0.44609 -0.44010 -0.42425 -0.41906 -0.41536 -0.40766 -0.40249 -0.40009 -0.39128 -0.38312 -0.37626 -0.36723 -0.35985 -0.34560 -0.33667 -0.33126 -0.33014 -0.32403 -0.32032 -0.00530 0.01312 0.02708 0.03503 0.05721 0.06803 0.08589 0.09338 0.10155 0.10778 0.11894 0.12644 0.13842 0.13938 0.14623 0.15154 0.15583 0.16274 0.16745 0.17210 0.17717 0.18126 0.19203 0.19552 0.19933 0.21324 0.21716 0.21987 0.23149 0.23723 0.24045 0.24997 0.25974 0.26371 0.26889 0.27015 0.27345 0.28025 0.28354 0.28796 0.29356 0.30152 0.30422 0.30689 0.31498 0.32213 0.33479 0.33887 0.34970 0.35807 0.36451 0.38050 0.38569 0.38994 0.41981 0.44355 0.45213 0.46393 0.47579 0.49450 0.50289 0.51531 0.52094 0.52668 0.54490 0.54796 0.55345 0.56349 0.56874 0.57876 0.59018 0.59327 0.60339 0.62308 0.64234 0.66310 0.66810 0.69332 0.70781 0.78395 0.92575 0.94494 0.95352 0.96537 0.97430 0.98195 0.98801 0.98954 1.00619 1.01262 1.02506 1.03236 1.04564 1.05439 1.06606 1.07207 1.08559 1.09108 1.10321 1.11977 1.12491 1.16508 1.19024 1.19358 1.23572 1.23898 1.25127 1.26816 1.28013 1.29510 1.31946 1.32455 1.33454 1.34008 1.34859 1.35923 1.37028 1.38266 1.38982 1.39859 1.40503 1.41176 1.42980 1.43748 1.44579 1.46308 1.47322 1.48165 1.49728 1.50361 1.53032 1.55049 1.57183 1.59346 1.60781 1.61925 1.63148 1.64343 1.65340 1.67202 1.68728 1.70570 1.72561 1.74769 1.76614 1.80206 1.81496 1.84891 1.88332 1.97123 1.97800 2.01148 2.02044 2.02959 2.05538 2.06025 2.10330 2.14664 2.21454 2.22298 2.23088 2.25902 2.28186 2.30623 2.32923 2.37340 2.39895 2.43308 2.45655 2.48663 2.54724 2.58672 2.59571 2.60331 2.63843 2.69337 2.71157 2.72188 2.76385 2.78951 2.80852 2.83352 2.86245 2.89086 3.06778 3.09130 3.10449 3.10788 3.11920 3.12365 3.13264 3.14554 3.15479 3.16124 3.16470 3.22017 3.23473 3.27991 3.29246 3.29919 3.30723 3.31484 3.33131 3.37866 3.51407 3.52898 3.67444 3.68306 3.69174 3.71655 3.73348 3.78540 3.80280 3.81357 3.82282 3.83995 3.84466 3.85728 3.87132 3.88820 3.89596 3.90290 3.91524 3.92599 3.94193 3.94852 3.95448 3.96730 4.09701 4.22118 4.23333 4.37580 4.64963 4.66101 4.96279 4.98009 5.00304 5.01376 5.03086 5.08697 5.15720 5.29199 5.36432 5.37775 5.39584 5.45539 5.46695 5.58227 5.60278 5.63533 5.65538 5.66785 5.69534 5.72715 5.78035 6.31123 6.32935 6.36557 6.41092 6.44616 6.46284 6.47763 6.62459 6.65798 14.56572 49.85761 49.87748 49.89264 49.90100 49.92663 49.94423 49.99300 66.83283 66.85430 66.85938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712997 0.500631 0.523242 0.316444 -0.647337 0.298187 -0.890991 0.514694 0.361813 0.467207 -0.604874 0.321658 -0.658348 0.316902 0.325517 -0.739517 0.329201 0.415261 -0.804958 0.425817 0.355701 1.002377 -0.452732 -0.476912 -0.485986 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.825570 0.012663 -0.423784 0.033228 -0.015929 0.004945 -0.023440 1.002377 -0.452732 -0.476912 -0.485986 -0.00000 -1.62192078e+00 1.66046935e+00 2.31400529e-01 9.69537873e+01 5.62754806e-01 9.50324218e+01 2.40482369e-01 -1.78535657e-01 8.78549516e+01 -14.5346 -11.2811 0.0008 0.0012 0.0015 12.1126 14.6592 31.6377 36.0241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5926 30.4649 35.5368 50.8069 64.8518 74.5848 79.8577 96.9534 104.2650 137.3451 150.4953 153.7531 163.1805 195.2628 227.7605 234.5568 240.0363 247.9573 266.0397 272.0837 297.2382 303.2060 353.4833 354.9606 383.8863 394.6175 403.0638 423.4366 463.9273 488.2380 505.4704 508.8939 522.6893 537.4436 585.7719 691.4724 725.1591 739.2780 787.4377 806.9408 883.7033 897.4261 919.5316 956.4478 974.0067 1032.2588 1255.5803 1328.0727 1594.5608 1596.4026 1610.0872 1620.1203 1657.9166 1730.9439 1765.6714 2330.1210 2636.5301 2936.0992 3264.0264 3392.9558 3460.6785 3538.1433 3661.3592 3689.1066 3766.8934 3817.0275 3830.4089 3836.2502 3841.4833 5.6946 5.3982 10.6776 6.0606 5.7371 5.5707 6.0596 7.6976 6.2171 1.0803 5.9197 4.5027 6.4540 5.4782 5.7120 3.5709 1.0995 4.2994 1.6588 6.0001 3.8445 1.1694 2.5538 1.5771 6.0399 1.2015 1.1289 1.1460 1.1981 1.1887 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000003168 0.000006744 -0.000007805 0.000001114 0.000020248 -0.000035455 0.000004597 0.000014015 0.000017201 -0.000018364 -0.000010163 -0.000008993 0.000008267 -0.000028524 -0.000004395 -0.000001990 0.000025540 0.000021112 -0.000004974 -0.000003363 -0.000009066 -0.000016460 -0.000037338 0.000016211 0.000013371 0.000011902 -0.000002701 0.000007943 0.000008107 0.000004508 0.000016434 -0.000008674 -0.000005017 -0.000005775 0.000002431 -0.000010719 -0.000009017 0.000021224 -0.000009416 -0.000010591 0.000017440 0.000018120 0.000025912 0.000020339 -0.000013630 -0.000005728 -0.000014727 0.000001751 -0.000006711 -0.000012595 0.000048273 0.000016519 -0.000017887 -0.000008010 0.000006086 0.000008878 0.000008241 -0.000001463 -0.000002504 -0.000006792 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 802.2716851031 25 25 25 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) -0.0256595391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.010602 0.000000 1.025419 1.645357 0.000000 3.081079 2.132256 3.756218 0.000000 3.862659 4.262283 3.251898 5.967280 0.000000 3.573558 3.806896 3.163452 5.295927 0.972347 0.000000 2.524413 2.964312 2.991623 4.306535 3.489705 2.983780 0.000000 1.042087 1.647307 1.665950 3.429179 3.507879 3.115779 1.482659 0.000000 3.900719 4.473384 3.400619 6.276142 0.979152 1.526865 3.126863 3.384488 0.000000 2.977709 3.598037 3.170778 5.170718 3.010114 2.720429 0.981634 2.012129 2.424660 0.000000 2.610344 1.600227 3.077674 0.967058 5.201841 4.578419 4.067610 3.060806 5.600081 4.825742 0.000000 3.023690 2.096666 3.396798 1.532109 4.875962 4.138660 3.950462 3.221252 5.341248 4.693353 0.967433 0.000000 6.185012 6.642752 6.213816 7.882682 4.235284 4.037189 3.916189 5.222240 3.597567 3.305757 7.543890 7.086847 0.000000 6.620897 7.020927 6.544284 8.242622 4.145046 3.980806 4.505252 5.712073 3.648828 3.901263 7.831304 7.294564 0.965509 0.000000 5.651312 6.005161 5.786860 7.076809 4.099737 3.691175 3.295818 4.661616 3.576957 2.889659 6.791835 6.301270 0.973291 1.537592 0.000000 2.563359 3.051972 1.540275 5.034679 2.709007 3.027424 4.014178 2.997554 3.035232 3.870175 4.211968 4.387572 6.438921 6.600719 6.188126 0.000000 3.065802 3.284542 2.090235 5.029720 3.172522 3.425467 4.726956 3.639451 3.713567 4.679355 4.133201 4.299289 7.148492 7.228470 6.858738 0.966036 0.000000 2.901985 3.369265 1.991944 5.299522 1.725826 2.145614 3.700760 3.015120 2.154132 3.426938 4.466537 4.435275 5.637747 5.717854 5.424991 0.991593 1.561941 0.000000 4.303275 5.049206 4.126417 6.822811 2.778885 2.995859 2.785034 3.536049 1.822107 1.805360 6.349486 6.184733 2.737163 3.209670 2.892202 4.201138 5.064641 3.572546 0.000000 5.009732 5.659087 4.910409 7.259925 3.196460 3.272224 3.107455 4.143049 2.315904 2.206239 6.830934 6.554191 1.777425 2.300980 2.095444 5.026743 5.837111 4.309075 0.984320 0.000000 4.759082 5.606748 4.575586 7.457427 3.533173 3.877535 3.419061 4.064024 2.561289 2.461012 7.011822 6.941476 3.277936 3.812487 3.586482 4.600678 5.515668 4.094577 0.964926 1.565932 0.000000 3.344657 3.386289 3.778595 4.173955 3.665424 2.863324 1.443358 2.436629 3.542950 2.035871 3.965580 3.528427 3.758595 4.177995 2.909245 4.705024 5.232868 4.239332 3.553004 3.555929 4.369331 0.000000 3.571234 3.292887 4.251544 3.335583 4.855707 3.999820 2.325744 2.870794 4.845874 3.195556 3.422377 3.001882 5.001102 5.438191 4.085814 5.429729 5.836717 5.148039 4.874323 4.912021 5.623861 1.407794 0.000000 4.686965 4.809950 5.067276 5.496141 4.270507 3.542192 2.378741 3.707445 3.984808 2.579853 5.353183 4.842373 2.795407 3.256934 1.836165 5.838814 6.419166 5.235939 3.624401 3.240980 4.411651 1.432638 2.310373 0.000000 3.496156 3.398546 3.602944 4.250043 2.834373 1.879772 2.386470 2.842394 3.075675 2.688266 3.773056 3.136261 4.068502 4.175267 3.328097 4.175425 4.518252 3.569212 3.793448 3.838134 4.720352 1.437485 2.304742 2.305669 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1753,.4986,-1.131;-2.7437,-.1309,-.5815;-2.1382,1.3979,-.6397;-3.7787,-1.9471,-.1611;.3886,2.0684,1.2944;.2343,1.1186,1.4341;.1568,-.467,-1.0923;-1.2101,.1058,-1.1342;.9852,2.0821,.5181;.7941,.2797,-1.0924;-3.5956,-1.1338,.3291;-3.021,-1.4092,1.0571;3.8639,-.0334,.0934;4.0883,.2232,.9967;3.1823,-.7214,.1899;-1.949,2.7361,.0991;-2.6369,2.8629,.7653;-1.1117,2.5682,.603;1.9691,1.643,-.9513;2.7663,1.158,-.6382;2.2424,2.1706,-1.7117;.3509,-1.3677,.0187;-.4873,-2.4878,-.1381;1.7094,-1.8145,.1044;.0362,-.7439,1.2749; 0.8015880 0.5481857 0.3888699 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073257724671 -860.073257725 1 8.572694920698e+02 -3.644526852655e+03 1.124926979822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT69.300S Tue Apr 25 12:30:38 2023 -24.64351 -24.64056 -24.63726 -19.17307 -19.14981 -19.13474 -19.13217 -19.13208 -19.12186 -19.11672 -6.85225 -1.19425 -1.15178 -1.14923 -1.07804 -1.03584 -1.02836 -1.02403 -1.01531 -1.00450 -1.00063 -0.57704 -0.57277 -0.56959 -0.54909 -0.54611 -0.54167 -0.54026 -0.53119 -0.51773 -0.49644 -0.49182 -0.44609 -0.44010 -0.42425 -0.41906 -0.41536 -0.40766 -0.40249 -0.40009 -0.39128 -0.38312 -0.37626 -0.36723 -0.35985 -0.34560 -0.33667 -0.33126 -0.33014 -0.32403 -0.32032 -0.00530 0.01312 0.02708 0.03503 0.05721 0.06803 0.08589 0.09338 0.10155 0.10778 0.11894 0.12644 0.13842 0.13938 0.14623 0.15154 0.15583 0.16274 0.16745 0.17210 0.17717 0.18126 0.19203 0.19552 0.19933 0.21324 0.21716 0.21987 0.23149 0.23723 0.24045 0.24997 0.25974 0.26371 0.26889 0.27015 0.27345 0.28025 0.28354 0.28796 0.29356 0.30152 0.30422 0.30689 0.31498 0.32213 0.33479 0.33887 0.34970 0.35807 0.36451 0.38050 0.38569 0.38994 0.41981 0.44355 0.45213 0.46393 0.47579 0.49450 0.50289 0.51531 0.52094 0.52668 0.54490 0.54796 0.55345 0.56349 0.56874 0.57876 0.59018 0.59327 0.60339 0.62308 0.64234 0.66310 0.66810 0.69332 0.70781 0.78395 0.92575 0.94494 0.95352 0.96537 0.97430 0.98195 0.98801 0.98954 1.00619 1.01262 1.02506 1.03236 1.04564 1.05439 1.06606 1.07207 1.08559 1.09108 1.10321 1.11977 1.12491 1.16508 1.19024 1.19358 1.23572 1.23898 1.25127 1.26816 1.28013 1.29510 1.31946 1.32455 1.33454 1.34008 1.34859 1.35923 1.37028 1.38266 1.38982 1.39859 1.40503 1.41176 1.42980 1.43748 1.44579 1.46308 1.47322 1.48165 1.49728 1.50361 1.53032 1.55049 1.57183 1.59346 1.60781 1.61925 1.63148 1.64343 1.65340 1.67202 1.68728 1.70570 1.72561 1.74769 1.76614 1.80206 1.81496 1.84891 1.88332 1.97123 1.97800 2.01148 2.02044 2.02959 2.05538 2.06025 2.10330 2.14664 2.21454 2.22298 2.23088 2.25902 2.28186 2.30623 2.32923 2.37340 2.39895 2.43308 2.45655 2.48663 2.54724 2.58672 2.59571 2.60331 2.63843 2.69337 2.71157 2.72188 2.76385 2.78951 2.80852 2.83352 2.86245 2.89086 3.06778 3.09130 3.10449 3.10788 3.11920 3.12365 3.13264 3.14554 3.15479 3.16124 3.16470 3.22017 3.23473 3.27991 3.29246 3.29919 3.30723 3.31484 3.33131 3.37866 3.51407 3.52898 3.67444 3.68306 3.69174 3.71655 3.73348 3.78540 3.80280 3.81357 3.82282 3.83995 3.84466 3.85728 3.87132 3.88820 3.89596 3.90290 3.91524 3.92599 3.94193 3.94852 3.95448 3.96730 4.09701 4.22118 4.23333 4.37580 4.64963 4.66101 4.96279 4.98009 5.00304 5.01376 5.03086 5.08697 5.15720 5.29199 5.36432 5.37775 5.39584 5.45539 5.46695 5.58227 5.60278 5.63533 5.65538 5.66785 5.69534 5.72715 5.78035 6.31123 6.32935 6.36557 6.41092 6.44616 6.46284 6.47763 6.62459 6.65798 14.56572 49.85761 49.87748 49.89264 49.90100 49.92663 49.94423 49.99300 66.83283 66.85430 66.85938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712998 0.500631 0.523243 0.316444 -0.647337 0.298187 -0.890991 0.514694 0.361813 0.467206 -0.604873 0.321658 -0.658348 0.316902 0.325517 -0.739517 0.329201 0.415261 -0.804958 0.425817 0.355701 1.002377 -0.452732 -0.476912 -0.485986 -0.00000 -4.1225 4.2205 0.5882 5.9290 -52.3094 -76.6425 -68.8377 13.0277 -2.6261 -4.1857 13.6204 -10.7126 -2.9078 13.0277 -2.6261 -4.1857 -42.9264 1.1327 -0.8914 -25.7633 6.2107 28.3961 9.5506 2.8551 -5.1082 -24.9280 -1837.9717 -1217.7784 -335.5718 137.4415 114.0559 72.2341 -22.0578 -31.9811 -38.7127 -347.4667 -293.1346 -230.2799 19.4757 -69.0740 21.1420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732577 RMSD=1.940e-09 Dipole=1.4703773,1.7563426,-0.4411157 Quadrupole=-8.9783208,5.9354819,3.0428389,-6.2277814,0.8559892,9.5167641 PG=C01 [X(B1F3H14O7)] 0 -0.2339510813 2.3489645856 -0.6344715011 0 -0.3599789484 2.6932066589 0.3072980151 0 0.7720974613 2.3376536538 -0.8325199135 0 -1.4751069352 3.3467657668 2.003135566 0 2.4544307474 -0.418126372 -0.4448748279 0 1.8113485374 -0.4336546841 0.2842773446 0 -1.0125329404 -0.0521447249 -0.6006461153 0 -0.5630249806 1.3602106662 -0.6390182895 0 1.9596563147 -0.8295462069 -1.1828933971 0 -0.4498747496 -0.5620601312 -1.2227445612 0 -0.5398544467 3.1821861723 1.8203317237 0 -0.3061496671 2.4338482829 2.3871643146 0 -0.0151720448 -3.8254172676 -0.9234749335 0 0.7495928486 -4.1962887052 -0.4654397155 0 -0.4704534267 -3.2845971932 -0.2544997508 0 2.2708372534 2.1895679998 -1.1554696268 0 2.8069210084 2.7325391237 -0.5629986123 0 2.4397276572 1.2496621716 -0.8884306971 0 0.6666644332 -1.5339359404 -2.2562445488 0 0.4703065715 -2.4400265133 -1.9255939536 0 0.5874535816 -1.5628413789 -3.2174790621 0 -1.0114441355 -0.6023511963 0.7337281274 0 -1.9576601721 0.0817991008 1.5201745726 0 -1.335473941 -1.9978570294 0.7291370442 0 0.2736961848 -0.4738486751 1.3648102121 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 802.2716851031 25 25 25 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) -0.0256595391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.010602 0.000000 1.025419 1.645357 0.000000 3.081079 2.132256 3.756218 0.000000 3.862659 4.262283 3.251898 5.967280 0.000000 3.573558 3.806896 3.163452 5.295927 0.972347 0.000000 2.524413 2.964312 2.991623 4.306535 3.489705 2.983780 0.000000 1.042087 1.647307 1.665950 3.429179 3.507879 3.115779 1.482659 0.000000 3.900719 4.473384 3.400619 6.276142 0.979152 1.526865 3.126863 3.384488 0.000000 2.977709 3.598037 3.170778 5.170718 3.010114 2.720429 0.981634 2.012129 2.424660 0.000000 2.610344 1.600227 3.077674 0.967058 5.201841 4.578419 4.067610 3.060806 5.600081 4.825742 0.000000 3.023690 2.096666 3.396798 1.532109 4.875962 4.138660 3.950462 3.221252 5.341248 4.693353 0.967433 0.000000 6.185012 6.642752 6.213816 7.882682 4.235284 4.037189 3.916189 5.222240 3.597567 3.305757 7.543890 7.086847 0.000000 6.620897 7.020927 6.544284 8.242622 4.145046 3.980806 4.505252 5.712073 3.648828 3.901263 7.831304 7.294564 0.965509 0.000000 5.651312 6.005161 5.786860 7.076809 4.099737 3.691175 3.295818 4.661616 3.576957 2.889659 6.791835 6.301270 0.973291 1.537592 0.000000 2.563359 3.051972 1.540275 5.034679 2.709007 3.027424 4.014178 2.997554 3.035232 3.870175 4.211968 4.387572 6.438921 6.600719 6.188126 0.000000 3.065802 3.284542 2.090235 5.029720 3.172522 3.425467 4.726956 3.639451 3.713567 4.679355 4.133201 4.299289 7.148492 7.228470 6.858738 0.966036 0.000000 2.901985 3.369265 1.991944 5.299522 1.725826 2.145614 3.700760 3.015120 2.154132 3.426938 4.466537 4.435275 5.637747 5.717854 5.424991 0.991593 1.561941 0.000000 4.303275 5.049206 4.126417 6.822811 2.778885 2.995859 2.785034 3.536049 1.822107 1.805360 6.349486 6.184733 2.737163 3.209670 2.892202 4.201138 5.064641 3.572546 0.000000 5.009732 5.659087 4.910409 7.259925 3.196460 3.272224 3.107455 4.143049 2.315904 2.206239 6.830934 6.554191 1.777425 2.300980 2.095444 5.026743 5.837111 4.309075 0.984320 0.000000 4.759082 5.606748 4.575586 7.457427 3.533173 3.877535 3.419061 4.064024 2.561289 2.461012 7.011822 6.941476 3.277936 3.812487 3.586482 4.600678 5.515668 4.094577 0.964926 1.565932 0.000000 3.344657 3.386289 3.778595 4.173955 3.665424 2.863324 1.443358 2.436629 3.542950 2.035871 3.965580 3.528427 3.758595 4.177995 2.909245 4.705024 5.232868 4.239332 3.553004 3.555929 4.369331 0.000000 3.571234 3.292887 4.251544 3.335583 4.855707 3.999820 2.325744 2.870794 4.845874 3.195556 3.422377 3.001882 5.001102 5.438191 4.085814 5.429729 5.836717 5.148039 4.874323 4.912021 5.623861 1.407794 0.000000 4.686965 4.809950 5.067276 5.496141 4.270507 3.542192 2.378741 3.707445 3.984808 2.579853 5.353183 4.842373 2.795407 3.256934 1.836165 5.838814 6.419166 5.235939 3.624401 3.240980 4.411651 1.432638 2.310373 0.000000 3.496156 3.398546 3.602944 4.250043 2.834373 1.879772 2.386470 2.842394 3.075675 2.688266 3.773056 3.136261 4.068502 4.175267 3.328097 4.175425 4.518252 3.569212 3.793448 3.838134 4.720352 1.437485 2.304742 2.305669 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1753,.4986,-1.131;-2.7437,-.1309,-.5815;-2.1382,1.3979,-.6397;-3.7787,-1.9471,-.1611;.3886,2.0684,1.2944;.2343,1.1186,1.4341;.1568,-.467,-1.0923;-1.2101,.1058,-1.1342;.9852,2.0821,.5181;.7941,.2797,-1.0924;-3.5956,-1.1338,.3291;-3.021,-1.4092,1.0571;3.8639,-.0334,.0934;4.0883,.2232,.9967;3.1823,-.7214,.1899;-1.949,2.7361,.0991;-2.6369,2.8629,.7653;-1.1117,2.5682,.603;1.9691,1.643,-.9513;2.7663,1.158,-.6382;2.2424,2.1706,-1.7117;.3509,-1.3677,.0187;-.4873,-2.4878,-.1381;1.7094,-1.8145,.1044;.0362,-.7439,1.2749; 0.8015880 0.5481857 0.3888699 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073257724671 -860.073257725 1 8.572694920698e+02 -3.644526852655e+03 1.124926979822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7503 159.97 0.0112 0.000 51 52 0.68761 -859.788440855 2 Singlet-A 7.8590 157.76 0.0327 0.000 50 52 0.68223 3 Singlet-A 7.9930 155.12 0.0963 0.000 49 52 0.59390 49 53 0.34706 4 Singlet-A 8.0396 154.22 0.0476 0.000 48 52 0.64159 48 53 0.21818 5 Singlet-A 8.2163 150.90 0.0906 0.000 46 52 0.23561 46 53 -0.15665 47 52 0.60826 47 54 0.14489 6 Singlet-A 8.3003 149.37 0.0532 0.000 46 52 0.57000 46 53 -0.27245 47 52 -0.25945 7 Singlet-A 8.3886 147.80 0.0001 0.000 50 53 -0.26402 51 53 0.64132 8 Singlet-A 8.5297 145.36 0.0022 0.000 50 53 0.63872 51 53 0.24927 9 Singlet-A 8.6534 143.28 0.0113 0.000 49 52 -0.36829 49 53 0.58112 10 Singlet-A 8.6833 142.78 0.0087 0.000 45 52 -0.18388 48 52 -0.23413 48 53 0.59455 11 Singlet-A 8.7629 141.49 0.0113 0.000 48 53 0.10814 50 54 -0.10209 51 54 0.67443 12 Singlet-A 8.8326 140.37 0.0378 0.000 45 52 0.64895 48 53 0.18631 13 Singlet-A 8.8549 140.02 0.0221 0.000 50 54 0.64599 51 55 0.16682 14 Singlet-A 8.8999 139.31 0.0079 0.000 50 54 -0.18583 50 55 -0.31829 51 55 0.57889 15 Singlet-A 8.9532 138.48 0.0042 0.000 44 52 -0.13320 46 52 0.10206 47 53 0.66015 16 Singlet-A 8.9894 137.92 0.0028 0.000 44 52 0.66817 47 53 0.14275 17 Singlet-A 9.0540 136.94 0.0117 0.000 47 54 -0.11338 48 54 0.53647 48 55 -0.16500 48 57 0.10147 50 55 0.29582 51 55 0.11893 18 Singlet-A 9.0946 136.33 0.0078 0.000 46 53 0.13025 47 54 0.16557 48 54 -0.25451 50 55 0.50032 51 55 0.29660 19 Singlet-A 9.0965 136.30 0.0047 0.000 44 52 0.10115 46 52 0.29971 46 53 0.58284 50 55 -0.11527 20 Singlet-A 9.1074 136.14 0.0074 0.000 43 52 -0.11762 49 54 0.64207 49 55 -0.16575 PT3319.100S Tue Apr 25 12:37:38 2023 -24.64351 -24.64056 -24.63726 -19.17307 -19.14981 -19.13474 -19.13217 -19.13208 -19.12186 -19.11672 -6.85225 -1.19425 -1.15178 -1.14923 -1.07804 -1.03584 -1.02836 -1.02403 -1.01531 -1.00450 -1.00063 -0.57704 -0.57277 -0.56959 -0.54909 -0.54611 -0.54167 -0.54026 -0.53119 -0.51773 -0.49644 -0.49182 -0.44609 -0.44010 -0.42425 -0.41906 -0.41536 -0.40766 -0.40249 -0.40009 -0.39128 -0.38312 -0.37626 -0.36723 -0.35985 -0.34560 -0.33667 -0.33126 -0.33014 -0.32403 -0.32032 -0.00530 0.01312 0.02708 0.03503 0.05721 0.06803 0.08589 0.09338 0.10155 0.10778 0.11894 0.12644 0.13842 0.13938 0.14623 0.15154 0.15583 0.16274 0.16745 0.17210 0.17717 0.18126 0.19203 0.19552 0.19933 0.21324 0.21716 0.21987 0.23149 0.23723 0.24045 0.24997 0.25974 0.26371 0.26889 0.27015 0.27345 0.28025 0.28354 0.28796 0.29356 0.30152 0.30422 0.30689 0.31498 0.32213 0.33479 0.33887 0.34970 0.35807 0.36451 0.38050 0.38569 0.38994 0.41981 0.44355 0.45213 0.46393 0.47579 0.49450 0.50289 0.51531 0.52094 0.52668 0.54490 0.54796 0.55345 0.56349 0.56874 0.57876 0.59018 0.59327 0.60339 0.62308 0.64234 0.66310 0.66810 0.69332 0.70781 0.78395 0.92575 0.94494 0.95352 0.96537 0.97430 0.98195 0.98801 0.98954 1.00619 1.01262 1.02506 1.03236 1.04564 1.05439 1.06606 1.07207 1.08559 1.09108 1.10321 1.11977 1.12491 1.16508 1.19024 1.19358 1.23572 1.23898 1.25127 1.26816 1.28013 1.29510 1.31946 1.32455 1.33454 1.34008 1.34859 1.35923 1.37028 1.38266 1.38982 1.39859 1.40503 1.41176 1.42980 1.43748 1.44579 1.46308 1.47322 1.48165 1.49728 1.50361 1.53032 1.55049 1.57183 1.59346 1.60781 1.61925 1.63148 1.64343 1.65340 1.67202 1.68728 1.70570 1.72561 1.74769 1.76614 1.80206 1.81496 1.84891 1.88332 1.97123 1.97800 2.01148 2.02044 2.02959 2.05538 2.06025 2.10330 2.14664 2.21454 2.22298 2.23088 2.25902 2.28186 2.30623 2.32923 2.37340 2.39895 2.43308 2.45655 2.48663 2.54724 2.58672 2.59571 2.60331 2.63843 2.69337 2.71157 2.72188 2.76385 2.78951 2.80852 2.83352 2.86245 2.89086 3.06778 3.09130 3.10449 3.10788 3.11920 3.12365 3.13264 3.14554 3.15479 3.16124 3.16470 3.22017 3.23473 3.27991 3.29246 3.29919 3.30723 3.31484 3.33131 3.37866 3.51407 3.52898 3.67444 3.68306 3.69174 3.71655 3.73348 3.78540 3.80280 3.81357 3.82282 3.83995 3.84466 3.85728 3.87132 3.88820 3.89596 3.90290 3.91524 3.92599 3.94193 3.94852 3.95448 3.96730 4.09701 4.22118 4.23333 4.37580 4.64963 4.66101 4.96279 4.98009 5.00304 5.01376 5.03086 5.08697 5.15720 5.29199 5.36432 5.37775 5.39584 5.45539 5.46695 5.58227 5.60278 5.63533 5.65538 5.66785 5.69534 5.72715 5.78035 6.31123 6.32935 6.36557 6.41092 6.44616 6.46284 6.47763 6.62459 6.65798 14.56572 49.85761 49.87748 49.89264 49.90100 49.92663 49.94423 49.99300 66.83283 66.85430 66.85938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712998 0.500631 0.523243 0.316444 -0.647337 0.298187 -0.890991 0.514694 0.361813 0.467206 -0.604873 0.321658 -0.658348 0.316902 0.325517 -0.739517 0.329201 0.415261 -0.804958 0.425817 0.355701 1.002377 -0.452732 -0.476912 -0.485986 -0.00000 -4.1225 4.2205 0.5882 5.9290 -52.3094 -76.6425 -68.8377 13.0277 -2.6261 -4.1857 13.6204 -10.7126 -2.9078 13.0277 -2.6261 -4.1857 -42.9264 1.1327 -0.8914 -25.7633 6.2107 28.3961 9.5506 2.8551 -5.1082 -24.9280 -1837.9717 -1217.7784 -335.5718 137.4415 114.0559 72.2341 -22.0578 -31.9811 -38.7127 -347.4667 -293.1346 -230.2799 19.4757 -69.0740 21.1420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732577 RMSD=1.940e-09 PG=C01 [X(B1F3H14O7)] 0 -0.2339510813 2.3489645856 -0.6344715011 0 -0.3599789484 2.6932066589 0.3072980151 0 0.7720974613 2.3376536538 -0.8325199135 0 -1.4751069352 3.3467657668 2.003135566 0 2.4544307474 -0.418126372 -0.4448748279 0 1.8113485374 -0.4336546841 0.2842773446 0 -1.0125329404 -0.0521447249 -0.6006461153 0 -0.5630249806 1.3602106662 -0.6390182895 0 1.9596563147 -0.8295462069 -1.1828933971 0 -0.4498747496 -0.5620601312 -1.2227445612 0 -0.5398544467 3.1821861723 1.8203317237 0 -0.3061496671 2.4338482829 2.3871643146 0 -0.0151720448 -3.8254172676 -0.9234749335 0 0.7495928486 -4.1962887052 -0.4654397155 0 -0.4704534267 -3.2845971932 -0.2544997508 0 2.2708372534 2.1895679998 -1.1554696268 0 2.8069210084 2.7325391237 -0.5629986123 0 2.4397276572 1.2496621716 -0.8884306971 0 0.6666644332 -1.5339359404 -2.2562445488 0 0.4703065715 -2.4400265133 -1.9255939536 0 0.5874535816 -1.5628413789 -3.2174790621 0 -1.0114441355 -0.6023511963 0.7337281274 0 -1.9576601721 0.0817991008 1.5201745726 0 -1.335473941 -1.9978570294 0.7291370442 0 0.2736961848 -0.4738486751 1.3648102121 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.234,2.349,-.6345;-.36,2.6932,.3073;.7721,2.3377,-.8325;-1.4751,3.3468,2.0031;2.4544,-.4181,-.4449;1.8113,-.4337,.2843;-1.0125,-.0521,-.6006;-.563,1.3602,-.639;1.9597,-.8295,-1.1829;-.4499,-.5621,-1.2227;-.5399,3.1822,1.8203;-.3061,2.4338,2.3872;-.0152,-3.8254,-.9235;.7496,-4.1963,-.4654;-.4705,-3.2846,-.2545;2.2708,2.1896,-1.1555;2.8069,2.7325,-.563;2.4397,1.2497,-.8884;.6667,-1.5339,-2.2562;.4703,-2.44,-1.9256;.5875,-1.5628,-3.2175;-1.0114,-.6024,.7337;-1.9577,.0818,1.5202;-1.3355,-1.9979,.7291;.2737,-.4738,1.3648; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 621 A 555 A 555 792 621 51 51 802.2716851031 25 25 25 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) -0.0256595391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.010602 0.000000 1.025419 1.645357 0.000000 3.081079 2.132256 3.756218 0.000000 3.862659 4.262283 3.251898 5.967280 0.000000 3.573558 3.806896 3.163452 5.295927 0.972347 0.000000 2.524413 2.964312 2.991623 4.306535 3.489705 2.983780 0.000000 1.042087 1.647307 1.665950 3.429179 3.507879 3.115779 1.482659 0.000000 3.900719 4.473384 3.400619 6.276142 0.979152 1.526865 3.126863 3.384488 0.000000 2.977709 3.598037 3.170778 5.170718 3.010114 2.720429 0.981634 2.012129 2.424660 0.000000 2.610344 1.600227 3.077674 0.967058 5.201841 4.578419 4.067610 3.060806 5.600081 4.825742 0.000000 3.023690 2.096666 3.396798 1.532109 4.875962 4.138660 3.950462 3.221252 5.341248 4.693353 0.967433 0.000000 6.185012 6.642752 6.213816 7.882682 4.235284 4.037189 3.916189 5.222240 3.597567 3.305757 7.543890 7.086847 0.000000 6.620897 7.020927 6.544284 8.242622 4.145046 3.980806 4.505252 5.712073 3.648828 3.901263 7.831304 7.294564 0.965509 0.000000 5.651312 6.005161 5.786860 7.076809 4.099737 3.691175 3.295818 4.661616 3.576957 2.889659 6.791835 6.301270 0.973291 1.537592 0.000000 2.563359 3.051972 1.540275 5.034679 2.709007 3.027424 4.014178 2.997554 3.035232 3.870175 4.211968 4.387572 6.438921 6.600719 6.188126 0.000000 3.065802 3.284542 2.090235 5.029720 3.172522 3.425467 4.726956 3.639451 3.713567 4.679355 4.133201 4.299289 7.148492 7.228470 6.858738 0.966036 0.000000 2.901985 3.369265 1.991944 5.299522 1.725826 2.145614 3.700760 3.015120 2.154132 3.426938 4.466537 4.435275 5.637747 5.717854 5.424991 0.991593 1.561941 0.000000 4.303275 5.049206 4.126417 6.822811 2.778885 2.995859 2.785034 3.536049 1.822107 1.805360 6.349486 6.184733 2.737163 3.209670 2.892202 4.201138 5.064641 3.572546 0.000000 5.009732 5.659087 4.910409 7.259925 3.196460 3.272224 3.107455 4.143049 2.315904 2.206239 6.830934 6.554191 1.777425 2.300980 2.095444 5.026743 5.837111 4.309075 0.984320 0.000000 4.759082 5.606748 4.575586 7.457427 3.533173 3.877535 3.419061 4.064024 2.561289 2.461012 7.011822 6.941476 3.277936 3.812487 3.586482 4.600678 5.515668 4.094577 0.964926 1.565932 0.000000 3.344657 3.386289 3.778595 4.173955 3.665424 2.863324 1.443358 2.436629 3.542950 2.035871 3.965580 3.528427 3.758595 4.177995 2.909245 4.705024 5.232868 4.239332 3.553004 3.555929 4.369331 0.000000 3.571234 3.292887 4.251544 3.335583 4.855707 3.999820 2.325744 2.870794 4.845874 3.195556 3.422377 3.001882 5.001102 5.438191 4.085814 5.429729 5.836717 5.148039 4.874323 4.912021 5.623861 1.407794 0.000000 4.686965 4.809950 5.067276 5.496141 4.270507 3.542192 2.378741 3.707445 3.984808 2.579853 5.353183 4.842373 2.795407 3.256934 1.836165 5.838814 6.419166 5.235939 3.624401 3.240980 4.411651 1.432638 2.310373 0.000000 3.496156 3.398546 3.602944 4.250043 2.834373 1.879772 2.386470 2.842394 3.075675 2.688266 3.773056 3.136261 4.068502 4.175267 3.328097 4.175425 4.518252 3.569212 3.793448 3.838134 4.720352 1.437485 2.304742 2.305669 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1753,.4986,-1.131;-2.7437,-.1309,-.5815;-2.1382,1.3979,-.6397;-3.7787,-1.9471,-.1611;.3886,2.0684,1.2944;.2343,1.1186,1.4341;.1568,-.467,-1.0923;-1.2101,.1058,-1.1342;.9852,2.0821,.5181;.7941,.2797,-1.0924;-3.5956,-1.1338,.3291;-3.021,-1.4092,1.0571;3.8639,-.0334,.0934;4.0883,.2232,.9967;3.1823,-.7214,.1899;-1.949,2.7361,.0991;-2.6369,2.8629,.7653;-1.1117,2.5682,.603;1.9691,1.643,-.9513;2.7663,1.158,-.6382;2.2424,2.1706,-1.7117;.3509,-1.3677,.0187;-.4873,-2.4878,-.1381;1.7094,-1.8145,.1044;.0362,-.7439,1.2749; 0.8015880 0.5481857 0.3888699 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= 555 RedAO= T EigKep= 3.83D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078638377880 -860.113337849157 -0.034699471277 -860.113493652164 -0.000155803007 -860.113647801621 -0.000154149457 -860.113655955138 -0.000008153517 -860.113656821422 -0.000000866284 -860.113656842107 -0.000000020685 -860.113656850934 -0.000000008827 -860.113656850936 -0.000000000002 -860.113656851 9 8.571551541354e+02 -3.644804678766e+03 1.125278744741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1322.700S Tue Apr 25 12:40:24 2023 -24.64171 -24.63866 -24.63546 -19.17244 -19.14945 -19.13445 -19.13178 -19.13176 -19.12159 -19.11466 -6.84216 -1.19059 -1.14890 -1.14630 -1.07689 -1.03468 -1.02726 -1.02284 -1.01397 -1.00324 -0.99817 -0.57497 -0.57102 -0.56759 -0.54786 -0.54482 -0.53964 -0.53899 -0.52970 -0.51539 -0.49365 -0.48890 -0.44539 -0.43963 -0.42331 -0.41873 -0.41454 -0.40768 -0.40184 -0.39970 -0.39074 -0.38242 -0.37563 -0.36645 -0.35885 -0.34578 -0.33677 -0.33135 -0.33028 -0.32388 -0.31993 -0.00569 0.01255 0.02651 0.03415 0.05583 0.06640 0.08226 0.09100 0.09883 0.10578 0.11719 0.12315 0.13675 0.13792 0.14448 0.14850 0.15309 0.15961 0.16442 0.16865 0.17406 0.17827 0.18752 0.19137 0.19637 0.21002 0.21081 0.21733 0.22382 0.23113 0.23609 0.24577 0.24913 0.25382 0.25587 0.26350 0.26751 0.27096 0.27674 0.28311 0.28442 0.28756 0.29527 0.29851 0.30290 0.31351 0.32054 0.32627 0.33336 0.33914 0.35749 0.36469 0.37704 0.38773 0.40648 0.41509 0.42122 0.44097 0.44633 0.45464 0.46116 0.47395 0.48289 0.49397 0.50228 0.50807 0.51815 0.52491 0.52857 0.53546 0.54410 0.55459 0.55501 0.56120 0.57372 0.58272 0.60132 0.61013 0.62149 0.63225 0.63693 0.64371 0.64721 0.66201 0.66601 0.67634 0.69329 0.70448 0.70541 0.71681 0.72573 0.73442 0.74426 0.76584 0.77688 0.78666 0.80631 0.82087 0.83469 0.84722 0.84944 0.85565 0.85962 0.87223 0.88067 0.89041 0.89812 0.91213 0.92575 0.94018 0.94361 0.95972 0.96776 0.97301 0.97726 0.98881 0.99435 0.99697 1.00406 1.01415 1.02335 1.03352 1.04078 1.05014 1.06222 1.06887 1.07665 1.09131 1.10199 1.10575 1.11186 1.12325 1.12938 1.14560 1.15671 1.15830 1.17055 1.17624 1.18371 1.19159 1.20150 1.21569 1.22116 1.23135 1.24042 1.25060 1.26695 1.27661 1.28083 1.28956 1.29706 1.30900 1.31531 1.32430 1.33488 1.34515 1.35396 1.36049 1.36563 1.37131 1.38123 1.40580 1.40859 1.41597 1.42111 1.42928 1.45335 1.46122 1.46604 1.47719 1.48613 1.49758 1.50454 1.51262 1.52838 1.54873 1.56347 1.57152 1.57791 1.59041 1.59722 1.60917 1.61569 1.62518 1.64991 1.65418 1.66194 1.66783 1.67771 1.69542 1.70003 1.73627 1.74152 1.76072 1.76860 1.78051 1.80417 1.82782 1.86009 1.86240 1.88187 1.90627 1.94259 1.95939 1.99079 2.00839 2.04769 2.09339 2.10307 2.11322 2.13673 2.21751 2.23688 2.24707 2.25652 2.27184 2.28974 2.30023 2.31721 2.35500 2.39037 2.40697 2.53692 2.55527 2.60001 2.66626 2.68169 2.70643 2.71340 2.73026 2.75280 2.76934 2.77296 2.80213 2.81255 2.83992 2.85762 2.88234 2.91295 2.94086 2.97226 3.02213 3.03662 3.10417 3.11686 3.12980 3.13995 3.16912 3.20826 3.22197 3.25134 3.25818 3.27219 3.28295 3.29654 3.31104 3.33072 3.35080 3.36296 3.38057 3.38401 3.39447 3.41304 3.42989 3.43910 3.45661 3.46685 3.47840 3.48737 3.49304 3.50713 3.52818 3.53333 3.56112 3.57010 3.61566 3.64227 3.65878 3.67325 3.70851 3.72335 3.81070 3.82105 3.83939 3.90297 3.96346 3.98683 4.00926 4.01669 4.02721 4.04615 4.06728 4.07725 4.09961 4.13662 4.13952 4.15494 4.18258 4.19332 4.22077 4.23943 4.25753 4.28102 4.32000 4.33540 4.37356 4.37671 4.39755 4.43916 4.56448 4.62522 4.62949 4.64523 4.65582 4.65619 4.68627 4.69174 4.71257 4.72694 4.74146 4.75278 4.75581 4.76286 4.77265 4.79805 4.80189 4.82098 4.86364 4.86802 4.89158 4.89756 4.90706 4.92618 4.93400 4.95045 4.96794 5.00625 5.02469 5.03729 5.03923 5.05537 5.08490 5.09154 5.10191 5.11574 5.14133 5.14404 5.16053 5.18453 5.18808 5.19710 5.23031 5.24107 5.27155 5.27484 5.29064 5.30380 5.31048 5.31542 5.33003 5.34280 5.34827 5.37534 5.38634 5.40887 5.42059 5.42804 5.43866 5.44431 5.47877 5.47993 5.48987 5.50393 5.52956 5.53257 5.54498 5.56914 5.58060 5.58746 5.59810 5.60343 5.62368 5.64047 5.66519 5.68381 5.71353 5.71761 5.72667 5.75764 5.78097 5.79948 5.82870 5.83946 5.87423 5.89749 5.91536 5.95115 5.97048 6.11306 6.42274 6.46611 6.47618 6.51118 6.54004 6.60173 6.65384 6.65680 6.66131 6.66684 6.70587 6.71137 6.73619 6.73942 6.76045 6.78649 6.79239 6.86282 6.87141 6.92214 6.93885 6.94982 6.96223 6.96989 6.98448 7.00756 7.01671 7.02700 7.03334 7.05949 7.08354 7.09057 7.13949 7.14931 7.17182 7.22363 7.32591 7.38397 7.39262 7.43366 7.44808 7.65662 8.06171 8.06434 14.36140 14.37611 14.38239 14.38583 14.38998 14.39213 14.39815 14.40321 14.41205 14.41704 14.42888 14.43568 14.44962 14.45570 14.46338 14.46946 14.48215 14.49650 14.49955 14.55299 14.56819 14.64976 14.66954 14.67777 14.68654 14.69443 14.70984 14.85007 14.89361 14.97271 15.03847 15.05769 15.06927 15.07771 15.09338 16.01197 19.34417 19.35617 19.36974 19.38072 19.38842 19.39597 19.41050 19.42672 19.45325 19.47000 19.52835 19.57438 19.58920 19.62913 19.64569 49.98459 50.01356 50.01581 50.05015 50.05479 50.05858 50.18902 66.99305 67.06912 67.07536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.921090 0.598612 0.615715 0.281661 -0.746217 0.317676 -1.140657 0.706142 0.394077 0.469011 -0.585646 0.296435 -0.737169 0.292612 0.418777 -0.828632 0.297156 0.515388 -0.764609 0.459988 0.312873 1.305902 -0.518980 -0.522145 -0.516882 -0.00000 -4.2249 4.3467 0.4542 6.0786 -51.2159 -75.8306 -68.2768 12.6568 -2.6081 -4.1682 13.8919 -10.7229 -3.1690 12.6568 -2.6081 -4.1682 -43.5168 3.1795 -0.8977 -25.5888 6.8891 26.4927 9.0060 3.3179 -5.3295 -24.1182 -1803.7839 -1207.6249 -333.0774 135.1658 108.7510 68.0639 -22.3312 -30.7219 -37.7789 -347.9714 -292.0448 -228.2313 19.4828 -66.5051 20.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1136569 RMSD=8.600e-09 Dipole=1.4764219,1.813468,-0.5008264 Quadrupole=-9.0379731,6.1961264,2.8418467,-5.9998046,0.819333,9.4369479 PG=C01 [X(B1F3H14O7)] 0 -0.2339510813 2.3489645856 -0.6344715011 0 -0.3599789484 2.6932066589 0.3072980151 0 0.7720974613 2.3376536538 -0.8325199135 0 -1.4751069352 3.3467657668 2.003135566 0 2.4544307474 -0.418126372 -0.4448748279 0 1.8113485374 -0.4336546841 0.2842773446 0 -1.0125329404 -0.0521447249 -0.6006461153 0 -0.5630249806 1.3602106662 -0.6390182895 0 1.9596563147 -0.8295462069 -1.1828933971 0 -0.4498747496 -0.5620601312 -1.2227445612 0 -0.5398544467 3.1821861723 1.8203317237 0 -0.3061496671 2.4338482829 2.3871643146 0 -0.0151720448 -3.8254172676 -0.9234749335 0 0.7495928486 -4.1962887052 -0.4654397155 0 -0.4704534267 -3.2845971932 -0.2544997508 0 2.2708372534 2.1895679998 -1.1554696268 0 2.8069210084 2.7325391237 -0.5629986123 0 2.4397276572 1.2496621716 -0.8884306971 0 0.6666644332 -1.5339359404 -2.2562445488 0 0.4703065715 -2.4400265133 -1.9255939536 0 0.5874535816 -1.5628413789 -3.2174790621 0 -1.0114441355 -0.6023511963 0.7337281274 0 -1.9576601721 0.0817991008 1.5201745726 0 -1.335473941 -1.9978570294 0.7291370442 0 0.2736961848 -0.4738486751 1.3648102121