Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-BF3 CONF57 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.077,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212267/Gau-12020.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212267/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF57/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF57 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3917 1.3902 1.3843 1.5138 1.8181 1.0169 1.0358 1.5397 1.4633 0.9588 0.9596 0.9604 0.9992 0.9599 1.6089 0.9598 0.987 1.7168 0.9686 1.7001 0.9862 0.9671 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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 2 8 8 12 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 17 12 20 20 16 22 22 110.7111 110.8532 106.9232 110.9982 107.0786 110.1251 125.5806 115.3256 115.8506 110.9125 113.6103 112.0674 105.842 112.7034 104.3636 106.0984 104.4182 111.996 101.5578 162.0564 114.4149 106.0372 110.8307 110.0617 104.3348 98.1648 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 11 13 17 5 5 11 13 17 6 7 12 16 20 6 7 12 16 20 13 11 19 21 19 13 11 19 21 19 22 9 1 1 5 22 9 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.7595 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 179.8475 178.9069 166.2713 172.9194 178.5557 180.7635 184.93 184.0861 182.2343 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 20 9 9 18 18 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 19 19 19 19 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 2 2 8 12 8 12 -134.8048 -11.1647 108.8854 166.5945 -61.4854 47.8963 179.8164 -72.8895 59.0307 -51.37 33.5842 -86.1688 167.1717 47.4186 -115.2839 -1.2095 111.4755 -134.4501 95.1962 -25.3105 -143.1239 96.3694 79.6479 -26.9074 -164.2729 89.1718 81.7497 -34.821 161.3281 -76.0854 -88.9027 33.6838 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 302 A 292 A 456 302 665.5947561785 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00117 0.00141 0.00176 0.00398 0.00490 0.00721 0.00736 0.00902 0.01086 0.01254 0.01665 0.02195 0.02319 0.02432 0.02494 0.02749 0.03032 0.03477 0.03651 0.04952 0.05282 0.05767 0.06149 0.06355 0.07137 0.07665 0.08206 0.08350 0.09094 0.09721 0.10028 0.10759 0.10912 0.11772 0.12486 0.13179 0.14574 0.15145 0.16659 0.17900 0.21067 0.21158 0.26203 0.40315 0.41229 0.43494 0.44867 0.47272 0.48319 0.49878 0.49995 0.54569 0.55516 0.55595 0.55673 0.55786 0.55917 0.58179 1.47649 -5.27180491e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63158 2.64250 2.64834 2.87475 3.58770 1.90840 1.92816 2.98911 2.90505 1.81639 1.82349 1.81863 1.87700 1.81827 3.15098 1.81828 1.86667 3.26723 1.83444 3.26294 1.86615 1.83753 1.96370 1.93144 1.87204 1.92677 1.86040 1.90661 1.96219 1.98969 2.01589 1.92018 2.01729 2.02779 1.85268 2.06880 1.83508 1.86444 1.79242 1.91551 1.83647 2.68642 2.15259 1.86883 1.90891 2.08351 1.84575 1.74295 3.06829 3.17070 3.07047 2.85891 2.95118 3.07529 3.15324 3.24056 3.21046 3.11676 -2.31947 -0.15490 1.92338 2.90919 -1.12479 0.80214 3.05134 -1.27980 0.96941 -0.45730 0.36159 -1.83260 2.64573 0.45154 -2.09653 -0.02027 1.92469 -2.28223 1.97536 -0.25072 -2.08047 1.97664 1.60469 -0.33217 -2.53091 1.81542 0.82158 -1.18300 2.84575 -1.09585 -1.55356 0.78802 -0.00001 -0.00003 0.00005 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -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 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00047 -0.00003 0.00001 0.00017 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00007 -0.00001 0.00002 -0.00031 -0.00002 -0.00017 0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00002 0.00000 0.00007 0.00004 -0.00000 0.00002 -0.00007 -0.00001 0.00015 0.00002 0.00003 -0.00002 -0.00025 0.00015 -0.00047 -0.00014 -0.00001 -0.00009 0.00013 0.00000 0.00010 -0.00009 0.00000 -0.00003 -0.00003 0.00013 -0.00006 -0.00000 -0.00003 -0.00010 -0.00005 -0.00002 -0.00002 -0.00003 -0.00019 -0.00009 -0.00020 -0.00010 -0.00019 -0.00009 0.00041 -0.00026 -0.00020 -0.00013 -0.00007 0.00012 0.00025 0.00005 0.00018 0.00009 0.00035 0.00002 0.00028 -0.00006 -0.00015 0.00015 0.00006 -0.00058 -0.00035 0.00042 0.00020 0.00039 0.00017 -0.00004 -0.00005 0.00011 -0.00004 0.00015 -0.00000 -0.00004 0.00001 0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00000 -0.00001 0.00020 0.00001 -0.00003 0.00002 -0.00000 0.00005 -0.00006 0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00012 -0.00002 -0.00001 0.00002 -0.00005 -0.00003 0.00026 -0.00007 -0.00000 -0.00004 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 -0.00023 0.00018 -0.00003 0.00000 -0.00008 0.00002 0.00011 -0.00001 0.00015 -0.00004 -0.00003 0.00000 0.00008 -0.00001 0.00003 0.00002 -0.00003 0.00006 0.00015 -0.00002 0.00006 -0.00000 0.00008 -0.00046 0.00005 0.00012 0.00022 0.00028 0.00008 0.00016 0.00004 0.00013 -0.00054 -0.00024 -0.00061 -0.00031 -0.00008 -0.00010 0.00017 0.00015 0.00019 0.00026 0.00045 0.00027 0.00041 0.00022 -0.00009 -0.00005 0.00015 -0.00007 0.00062 -0.00003 -0.00003 0.00018 0.00010 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00001 0.00001 -0.00012 -0.00001 -0.00020 0.00004 -0.00002 0.00005 -0.00006 0.00006 -0.00000 0.00001 -0.00006 0.00002 0.00019 0.00002 -0.00001 0.00004 -0.00012 -0.00004 0.00041 -0.00005 0.00002 -0.00006 -0.00030 0.00014 -0.00052 -0.00014 -0.00005 -0.00032 0.00031 -0.00003 0.00010 -0.00017 0.00002 0.00009 -0.00004 0.00028 -0.00010 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00001 -0.00006 -0.00013 0.00006 -0.00022 -0.00003 -0.00020 -0.00001 -0.00006 -0.00021 -0.00008 0.00009 0.00021 0.00020 0.00042 0.00009 0.00031 -0.00045 0.00011 -0.00059 -0.00003 -0.00014 -0.00025 0.00033 0.00021 -0.00039 -0.00008 0.00088 0.00047 0.00080 0.00040 2.63149 2.64245 2.64849 2.87468 3.58832 1.90836 1.92813 2.98929 2.90515 1.81639 1.82350 1.81863 1.87701 1.81827 3.15091 1.81827 1.86668 3.26712 1.83443 3.26274 1.86619 1.83752 1.96375 1.93138 1.87210 1.92677 1.86041 1.90656 1.96220 1.98988 2.01590 1.92017 2.01733 2.02767 1.85264 2.06921 1.83503 1.86447 1.79236 1.91521 1.83661 2.68591 2.15245 1.86878 1.90859 2.08382 1.84573 1.74305 3.06813 3.17072 3.07055 2.85887 2.95145 3.07519 3.15321 3.24053 3.21044 3.11671 -2.31945 -0.15490 1.92332 2.90907 -1.12473 0.80191 3.05131 -1.27999 0.96940 -0.45736 0.36137 -1.83269 2.64582 0.45175 -2.09633 -0.01986 1.92479 -2.28193 1.97492 -0.25061 -2.08105 1.97661 1.60455 -0.33243 -2.53058 1.81563 0.82119 -1.18308 2.84663 -1.09538 -1.55276 0.78841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001301 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.635786e-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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3926 1.3983 1.4014 1.5213 1.8985 1.0099 1.0203 1.5818 1.5373 0.9612 0.9649 0.9624 0.9933 0.9622 1.6674 0.9622 0.9878 1.7289 0.9707 1.7267 0.9875 0.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 2 8 8 12 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 17 12 20 20 16 22 22 112.5115 110.6635 107.2598 110.3958 106.5931 109.241 112.4249 114.0008 115.5018 110.0183 115.5824 116.1839 106.151 118.5337 105.1423 106.8247 102.6981 109.7506 105.2222 153.9206 123.3341 107.076 109.3723 119.3763 105.7539 99.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 11 13 17 5 5 11 13 6 7 12 16 20 6 7 12 16 13 11 19 21 19 13 11 19 21 22 9 1 1 5 22 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.8003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.668 175.9248 163.8034 169.0899 176.2011 180.6672 185.6702 183.9461 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 20 9 9 18 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 19 19 19 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 2 2 8 12 8 -132.8959 -8.8752 110.2017 166.6845 -64.4455 45.959 174.8289 -73.327 55.5429 -26.2014 20.7174 -105.0004 151.5892 25.8714 -120.1222 -1.1615 110.2769 -130.7624 113.1799 -14.3651 -119.2019 113.2531 91.9419 -19.0322 -145.0102 104.0157 47.0731 -67.7808 163.0495 -62.7879 -89.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205204881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.0769,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; 0.000000 1.391716 0.000000 1.390176 2.288650 0.000000 1.384316 2.285788 2.286509 0.000000 1.513768 2.335565 2.336693 2.376940 0.000000 2.154634 3.246406 2.555072 2.777078 1.016876 0.000000 2.175248 2.660081 3.278190 2.696916 1.035797 1.690807 0.000000 4.963361 4.171814 6.253122 5.180829 4.757031 5.643554 3.977540 0.000000 3.741554 3.107320 4.823846 3.238167 4.645159 5.467258 4.410154 3.769968 0.000000 3.656929 4.973446 3.171277 3.239695 4.081475 3.567309 4.782283 8.242402 6.349901 0.000000 3.438238 3.612033 4.675347 3.627603 2.499049 3.012327 1.463307 3.149494 4.479502 5.930752 0.000000 3.643840 3.468638 4.975311 3.782874 3.041678 3.750530 2.076254 2.186966 3.853432 6.482480 0.999184 0.000000 3.434670 4.676760 3.404678 3.776132 2.554724 1.539704 3.103281 7.077121 6.772106 3.153173 4.197687 5.057790 0.000000 4.022639 5.169416 3.799027 4.574276 3.068118 2.105420 3.665892 7.602030 7.523284 3.773148 4.770013 5.645604 0.959845 0.000000 3.850455 4.217875 5.083157 3.717205 2.990760 3.298670 2.029295 3.670009 4.658753 5.824312 0.959878 1.563128 4.247019 4.922334 0.000000 3.381116 4.724328 3.085332 3.568471 2.932785 2.024590 3.628581 7.556036 6.746480 2.236258 4.816647 5.594335 0.987042 1.555945 4.828028 0.000000 3.680572 2.755822 4.793569 3.527356 4.459542 5.380178 4.185251 3.092422 0.959600 6.730659 4.222138 3.500919 6.797527 7.469867 4.579612 6.868712 0.000000 2.861286 1.818123 3.903604 2.960435 3.744796 4.683048 3.642497 3.368548 1.523781 6.102309 3.983735 3.417106 6.119808 6.738239 4.453042 6.167847 0.968608 0.000000 4.427961 3.816221 5.781079 4.448986 4.274316 5.119968 3.462152 0.958750 3.177163 7.508487 2.605904 1.608868 6.510224 7.122507 2.977841 6.938434 2.681081 2.987487 0.000000 4.034987 3.285010 5.354461 3.982781 4.223523 5.128815 3.587515 1.553788 2.243489 7.174073 3.086178 2.165540 6.560743 7.210182 3.455881 6.860306 1.700101 2.118587 0.986218 0.000000 3.558800 4.877850 2.835499 3.513606 3.827796 3.222146 4.652280 8.300924 6.700681 0.960356 5.922690 6.530729 2.684304 3.117594 5.934245 1.716807 6.958854 6.236821 7.641650 7.349222 0.000000 2.880375 4.106756 1.948612 3.048301 3.391545 2.995018 4.306326 7.787074 6.125148 1.522322 5.663768 6.175774 2.901244 3.306990 5.807144 2.086698 6.316783 5.534325 7.182677 6.821543 0.967100 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3828,-.688,-.3346;.7542,-1.1611,-.9829;-1.5252,-1.303,-.8338;-.2804,-.8679,1.0342;-.4937,.7864,-.6592;-1.3864,1.2162,-.4305;.2942,1.3792,-.3419;4.2538,1.0693,-.5562;2.7834,-1.8929,1.2537;-3.4647,-.8245,1.6291;1.4005,2.2155,.125;2.286,1.7529,.1095;-2.7698,1.7632,-.0332;-3.2789,2.0667,-.7882;1.2738,2.5088,1.0302;-3.2503,.9782,.3233;3.099,-1.6413,.3831;2.3063,-1.6524,-.1733;3.6872,.9688,.2107;3.5398,-.0007,.3153;-3.7721,-.6015,.7471;-3.1906,-1.101,.1575; 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0.000000 1.392572 0.000000 1.398350 2.320725 0.000000 1.401439 2.297967 2.298987 0.000000 1.521254 2.347462 2.341914 2.383983 0.000000 2.140989 3.241521 2.522557 2.762599 1.009881 0.000000 2.166070 2.682283 3.266698 2.662315 1.020338 1.663255 0.000000 5.186050 4.552401 6.560812 5.086485 5.069256 5.892767 4.259937 0.000000 3.213153 2.975496 4.307537 2.398988 4.133822 4.817635 3.942435 3.807592 0.000000 3.823830 5.121944 3.272383 3.376645 4.293489 3.774993 4.945836 8.331247 5.518847 0.000000 3.511541 3.725268 4.745274 3.647223 2.557321 3.041636 1.537284 3.312095 4.183090 6.122198 0.000000 3.728175 3.656022 5.076606 3.727289 3.126825 3.778156 2.160670 2.337873 3.659393 6.578938 0.993263 0.000000 3.442822 4.702880 3.380729 3.747393 2.588736 1.581769 3.097635 7.264663 5.990111 3.290495 4.206942 5.038385 0.000000 4.125457 5.307402 3.882179 4.612141 3.186223 2.209482 3.734187 7.963451 6.865871 3.894347 4.829828 5.716493 0.962191 0.000000 4.071874 4.488724 5.253091 3.959359 3.099867 3.333299 2.143457 3.763379 4.541592 6.116682 0.962185 1.563352 4.194234 4.848255 0.000000 3.395402 4.750343 3.067958 3.541650 2.975822 2.072204 3.620991 7.681276 5.897631 2.355385 4.827951 5.559827 0.987799 1.565811 4.826483 0.000000 3.428463 2.803112 4.590273 2.975385 4.261746 5.082719 3.997689 3.191698 0.964948 6.257779 4.123772 3.466340 6.411077 7.233554 4.627863 6.417957 0.000000 2.749684 1.898527 3.856032 2.659152 3.680585 4.562286 3.575558 3.519514 1.511714 5.946564 3.989025 3.473491 5.968650 6.726633 4.632519 5.980186 0.970746 0.000000 4.486479 4.051208 5.881588 4.254501 4.378650 5.148223 3.560658 0.961192 3.136274 7.439596 2.656366 1.667426 6.463617 7.210844 3.044455 6.841704 2.702628 3.062871 0.000000 4.029202 3.494784 5.391903 3.708948 4.255692 5.076908 3.610760 1.567337 2.244680 7.010257 3.101519 2.201795 6.431170 7.221235 3.559306 6.679210 1.726672 2.191789 0.987526 0.000000 3.514764 4.833410 2.769611 3.431152 3.828823 3.231528 4.600653 8.298825 5.746016 0.962376 5.904469 6.446600 2.690206 3.165375 5.982042 1.728944 6.378502 5.941074 7.443360 7.060122 0.000000 2.777178 4.010603 1.864894 2.880471 3.357241 2.977787 4.212524 7.785299 5.167903 1.542674 5.608846 6.069975 2.921631 3.433030 5.832480 2.123859 5.726046 5.202157 6.976036 6.522561 0.972381 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6877,-.5064;.6505,-1.2123,-1.2584;-1.6365,-1.2281,-.8647;-.163,-.8698,.8632;-.4692,.8014,-.8091;-1.3172,1.2456,-.4877;.3426,1.3479,-.5202;4.5447,.8195,-.062;2.0424,-1.6918,1.3273;-3.3842,-.8501,1.8759;1.5395,2.2115,-.0903;2.3912,1.7218,.0558;-2.6452,1.8408,.1322;-3.2762,2.267,-.4561;1.4089,2.7599,.6895;-3.1091,1.0689,.5381;2.6865,-1.6874,.6088;2.1247,-1.7333,-.1816;3.7268,.8015,.4426;3.4589,-.1452,.527;-3.5755,-.5342,.9872;-2.9997,-1.0473,.395; 1.2283424 0.5304605 0.4369409 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.16256240e-01 8.50081860e-01 5.66026314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003495181 -0.001542610 -0.002620773 0.002355994 0.007426389 -0.003150457 0.002658387 -0.006844684 0.005841719 -0.007747659 0.000428915 0.001328386 -0.000175361 -0.001831745 -0.002259559 0.000600070 0.003814871 0.000100031 0.001760760 -0.000859004 0.003462727 0.001519919 0.002523194 -0.002465746 -0.002808844 0.000487396 0.002786061 -0.003126103 0.000624699 0.002207180 0.000612111 0.000126132 -0.001402748 -0.000885119 -0.000242568 -0.000493831 -0.001080767 0.000229701 -0.000986363 0.001604489 -0.002941017 -0.001062773 -0.002951272 -0.001004037 -0.001027006 -0.000095435 -0.001254073 0.001734968 -0.000654329 0.001801212 -0.002814747 0.002962371 -0.003448598 0.001967772 -0.001156446 -0.001420910 -0.000803487 0.000384972 0.001910991 0.001418264 -0.000320452 -0.002510919 -0.001977107 0.003047531 0.004526667 0.000217490 0.007747659 0.002600934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549127528958 -783.549128203557 -0.000000674599 -783.549128190715 0.000000012841 -783.549128220518 -0.000000029802 -783.549128220641 -0.000000000123 -783.549128220688 -0.000000000048 -783.549128221 6 7.811816370592e+02 -3.194912004430e+03 9.624663766103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17857.100S Fri Sep 30 01:58:01 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.907504 -0.402872 -0.396055 -0.345408 -0.898391 0.531729 0.582034 0.273942 0.263193 0.262173 -0.709493 0.455968 -0.688675 0.281589 0.268701 0.416763 -0.594128 0.317078 -0.700739 0.434764 -0.555496 0.295820 -0.00000 -24.65670 -24.65410 -24.64969 -19.18004 -19.15701 -19.15177 -19.14976 -19.13798 -19.13744 -6.87607 -1.21331 -1.17220 -1.16491 -1.08076 -1.05041 -1.04183 -1.03504 -1.03102 -1.01779 -0.60539 -0.60280 -0.57372 -0.56438 -0.56099 -0.55125 -0.54521 -0.53830 -0.51118 -0.50787 -0.46018 -0.44499 -0.44040 -0.43443 -0.41744 -0.41182 -0.40465 -0.40460 -0.39514 -0.38292 -0.38029 -0.37268 -0.35657 -0.34692 -0.34521 -0.33851 -0.32987 -0.01830 0.00150 0.01662 0.03361 0.04729 0.04831 0.07783 0.08951 0.09993 0.11041 0.11595 0.12663 0.13010 0.14127 0.14819 0.14992 0.15889 0.16286 0.16814 0.17674 0.17881 0.18250 0.19138 0.19406 0.20174 0.20664 0.21695 0.22083 0.23634 0.24818 0.25327 0.25796 0.26074 0.26376 0.27366 0.28148 0.28413 0.29234 0.29896 0.30801 0.31148 0.31519 0.33138 0.34038 0.35237 0.36210 0.36675 0.37390 0.39347 0.40053 0.40935 0.43598 0.46513 0.46750 0.48266 0.48645 0.49171 0.49446 0.50901 0.52406 0.53605 0.53724 0.56207 0.56922 0.57615 0.58445 0.60326 0.60737 0.63633 0.64984 0.66568 0.75985 0.90814 0.91765 0.93602 0.93829 0.94535 0.95361 0.96709 0.98213 0.98848 0.99208 1.01420 1.02307 1.03508 1.05161 1.05788 1.06483 1.06940 1.08036 1.09366 1.15620 1.21780 1.23611 1.25268 1.26192 1.26711 1.27692 1.29366 1.30225 1.31278 1.32072 1.33566 1.34849 1.36439 1.37133 1.37639 1.38791 1.39115 1.41190 1.41490 1.42711 1.44400 1.45661 1.46173 1.48996 1.49953 1.51161 1.52414 1.55277 1.57143 1.57506 1.60978 1.61291 1.62813 1.65300 1.69781 1.72041 1.72989 1.74746 1.78366 1.82325 1.86490 1.93601 1.95324 1.99212 1.99740 2.00892 2.01582 2.02775 2.04225 2.10925 2.18959 2.20558 2.24934 2.26922 2.29420 2.30407 2.30991 2.34917 2.36190 2.40080 2.47317 2.50366 2.51912 2.53476 2.59279 2.64559 2.67919 2.68354 2.71883 2.73591 2.78612 2.83727 3.07228 3.09095 3.09824 3.10100 3.10593 3.12399 3.14776 3.16781 3.18262 3.20045 3.22944 3.25335 3.27430 3.28565 3.29389 3.29690 3.33927 3.43482 3.63112 3.65303 3.67123 3.68936 3.73190 3.74374 3.77239 3.79513 3.80532 3.81181 3.82214 3.83628 3.85454 3.86824 3.87290 3.88733 3.89098 3.90121 3.90807 3.95978 3.97077 4.08038 4.24448 4.26565 4.37753 4.63567 4.65162 4.95429 4.96175 4.96324 4.97656 5.00618 5.05404 5.31715 5.34968 5.35648 5.37968 5.41198 5.51700 5.59326 5.60268 5.62824 5.64450 5.65594 5.75977 6.30315 6.32974 6.35746 6.40498 6.43085 6.46568 6.49030 6.57403 6.65728 14.53666 49.84344 49.85928 49.87275 49.89072 49.90887 49.93546 66.82045 66.82972 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.845012 -0.372086 -0.363479 -0.365018 -0.834192 0.518836 0.562506 0.283094 0.267672 0.268185 -0.695258 0.439338 -0.686756 0.285820 0.266963 0.413505 -0.568424 0.297661 -0.713383 0.431147 -0.578585 0.297441 -0.00000 -2.24064464e-01 1.08931295e+00 6.82985900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5695 2.7688 1.7360 3.3172 -52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464 4.8008 -1.8165 -2.9843 -0.5562 -3.4191 -3.3464 31.3202 12.6836 16.0611 -17.7589 31.2515 -19.0912 -12.8325 -4.3081 7.6608 16.5746 -1731.2370 -681.2406 -231.2230 -7.9508 -79.1559 12.3618 15.7578 -28.4261 -15.1458 -423.9023 -336.0289 -151.9258 -45.2648 21.1474 3.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5491282 7.358E-9 1.454E-5 -3.7917903,2.5067151,1.2850751,0.2366381,-2.5496175,-2.2029213 C01 [X(B1F3H12O6)] -0.8607948 -0.7787108 -0.5965896 0.000078642 -0.000019313 0.000004840 -0.000013319 -0.000001767 -0.000000759 -0.000014274 0.000011312 -0.000022180 -0.000043207 0.000013146 0.000009118 -0.000004712 0.000007871 0.000008001 -0.000010375 -0.000009359 -0.000008331 0.000000838 -0.000009445 0.000012792 0.000004671 0.000000708 -0.000003659 -0.000000882 -0.000007268 0.000002653 0.000003610 0.000005183 0.000010733 0.000006512 0.000001425 -0.000009051 -0.000004061 0.000017509 0.000009187 0.000017365 0.000008483 -0.000007662 -0.000008162 -0.000009756 0.000005856 -0.000005619 -0.000002978 0.000005635 0.000006210 -0.000003862 -0.000011617 -0.000007295 0.000016857 -0.000016524 0.000010985 -0.000002457 0.000013611 -0.000014546 -0.000005569 -0.000019618 0.000000339 -0.000011562 0.000014710 -0.000002482 -0.000000463 0.000001869 -0.000000240 0.000001307 0.000000394 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-BF3 CONF57 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; Optimization 6Agua-BF3 CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF57/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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3926 1.3983 1.4014 1.5213 1.8985 1.0099 1.0203 1.5818 1.5373 0.9612 0.9649 0.9624 0.9933 0.9622 1.6674 0.9622 0.9878 1.7289 0.9707 1.7267 0.9875 0.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 2 8 8 12 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 17 12 20 20 16 22 22 112.5115 110.6635 107.2598 110.3958 106.5931 109.241 112.4249 114.0008 115.5018 110.0183 115.5824 116.1839 106.151 118.5337 105.1423 106.8247 102.6981 109.7506 105.2222 153.9206 123.3341 107.076 109.3723 119.3763 105.7539 99.8639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 11 13 17 5 5 11 13 17 6 7 12 16 20 6 7 12 16 20 13 11 19 21 19 13 11 19 21 19 22 9 1 1 5 22 9 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.668 175.9248 163.8034 169.0899 176.2011 180.6672 185.6702 183.9461 178.5774 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 20 9 9 18 18 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 2 2 2 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 19 19 19 19 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 2 2 8 12 8 12 -132.8959 -8.8752 110.2017 166.6845 -64.4455 45.959 174.8289 -73.327 55.5429 -26.2014 20.7174 -105.0004 151.5892 25.8714 -120.1222 -1.1615 110.2769 -130.7624 113.1799 -14.3651 -119.2019 113.2531 91.9419 -19.0322 -145.0102 104.0157 47.0731 -67.7808 163.0495 -62.7879 -89.0126 45.15 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00043 0.00084 0.00094 0.00193 0.00256 0.00477 0.00505 0.00544 0.00757 0.00818 0.01007 0.01188 0.01396 0.01518 0.01562 0.01675 0.01881 0.02093 0.02239 0.02367 0.02510 0.02628 0.02681 0.02820 0.02858 0.03198 0.03448 0.03646 0.04659 0.04959 0.05494 0.06524 0.07097 0.07479 0.07737 0.08123 0.08986 0.09930 0.11189 0.12915 0.15255 0.16820 0.24394 0.27554 0.29100 0.36372 0.38228 0.39840 0.42893 0.44678 0.45293 0.49275 0.49906 0.53091 0.53948 0.53969 0.53979 0.54305 0.96843 Angle between quadratic step and forces= 76.76 degrees. 1 2 3 0.00090965 0.00000140 0.00000000 0.00000107 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63158 2.64250 2.64834 2.87475 3.58770 1.90840 1.92816 2.98911 2.90505 1.81639 1.82349 1.81863 1.87700 1.81827 3.15098 1.81828 1.86667 3.26723 1.83444 3.26294 1.86615 1.83753 1.96370 1.93144 1.87204 1.92677 1.86040 1.90661 1.96219 1.98969 2.01589 1.92018 2.01729 2.02779 1.85268 2.06880 1.83508 1.86444 1.79242 1.91551 1.83647 2.68642 2.15259 1.86883 1.90891 2.08351 1.84575 1.74295 3.06829 3.17070 3.07047 2.85891 2.95118 3.07529 3.15324 3.24056 3.21046 3.11676 -2.31947 -0.15490 1.92338 2.90919 -1.12479 0.80214 3.05134 -1.27980 0.96941 -0.45730 0.36159 -1.83260 2.64573 0.45154 -2.09653 -0.02027 1.92469 -2.28223 1.97536 -0.25072 -2.08047 1.97664 1.60469 -0.33217 -2.53091 1.81542 0.82158 -1.18300 2.84575 -1.09585 -1.55356 0.78802 -0.00001 -0.00003 0.00005 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -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 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00015 0.00029 -0.00002 0.00177 -0.00001 -0.00002 -0.00003 0.00006 0.00002 0.00005 -0.00000 0.00008 0.00001 -0.00051 -0.00001 -0.00007 0.00064 -0.00001 -0.00002 0.00005 -0.00001 0.00013 -0.00010 0.00007 -0.00001 0.00003 -0.00012 0.00024 0.00026 -0.00007 -0.00008 0.00018 -0.00041 -0.00005 0.00112 0.00010 0.00002 -0.00026 -0.00062 0.00067 -0.00235 -0.00060 -0.00005 -0.00091 0.00119 0.00002 -0.00004 0.00000 0.00002 0.00024 -0.00023 0.00036 -0.00025 0.00007 -0.00002 0.00025 -0.00013 -0.00008 -0.00007 -0.00023 -0.00057 -0.00051 -0.00077 -0.00071 -0.00072 -0.00066 0.00100 0.00059 0.00088 0.00079 0.00108 -0.00018 0.00064 -0.00012 0.00070 -0.00227 -0.00059 -0.00268 -0.00100 0.00042 0.00008 0.00171 0.00137 -0.00207 -0.00154 0.00390 0.00238 0.00373 0.00221 -0.00009 -0.00015 0.00029 -0.00002 0.00177 -0.00001 -0.00002 -0.00003 0.00006 0.00002 0.00005 -0.00000 0.00008 0.00001 -0.00051 -0.00001 -0.00007 0.00064 -0.00001 -0.00002 0.00005 -0.00001 0.00013 -0.00010 0.00007 -0.00001 0.00003 -0.00012 0.00024 0.00026 -0.00007 -0.00008 0.00018 -0.00041 -0.00005 0.00112 0.00010 0.00002 -0.00026 -0.00062 0.00067 -0.00235 -0.00060 -0.00005 -0.00091 0.00119 0.00002 -0.00004 0.00000 0.00002 0.00024 -0.00023 0.00036 -0.00025 0.00008 -0.00002 0.00025 -0.00013 -0.00008 -0.00007 -0.00023 -0.00057 -0.00051 -0.00077 -0.00071 -0.00072 -0.00066 0.00100 0.00059 0.00088 0.00079 0.00108 -0.00018 0.00064 -0.00012 0.00070 -0.00227 -0.00059 -0.00268 -0.00100 0.00042 0.00008 0.00171 0.00137 -0.00207 -0.00154 0.00390 0.00238 0.00373 0.00221 2.63149 2.64235 2.64863 2.87473 3.58946 1.90838 1.92814 2.98908 2.90511 1.81641 1.82354 1.81863 1.87708 1.81828 3.15047 1.81827 1.86660 3.26787 1.83444 3.26292 1.86620 1.83752 1.96382 1.93134 1.87211 1.92676 1.86043 1.90649 1.96243 1.98995 2.01581 1.92010 2.01748 2.02738 1.85263 2.06992 1.83518 1.86447 1.79216 1.91489 1.83714 2.68407 2.15198 1.86878 1.90799 2.08470 1.84577 1.74292 3.06830 3.17073 3.07071 2.85868 2.95154 3.07503 3.15331 3.24053 3.21072 3.11663 -2.31955 -0.15497 1.92315 2.90862 -1.12529 0.80136 3.05063 -1.28052 0.96875 -0.45630 0.36218 -1.83172 2.64652 0.45262 -2.09671 -0.01964 1.92458 -2.28153 1.97309 -0.25131 -2.08314 1.97564 1.60511 -0.33209 -2.52919 1.81679 0.81951 -1.18453 2.84966 -1.09347 -1.54983 0.79023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.004317 0.000910 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.255651e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7355107861 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206482466 0.000000 1.392572 0.000000 1.398350 2.320725 0.000000 1.401439 2.297967 2.298987 0.000000 1.521254 2.347462 2.341914 2.383983 0.000000 2.140989 3.241521 2.522557 2.762599 1.009881 0.000000 2.166070 2.682283 3.266698 2.662315 1.020338 1.663255 0.000000 5.186050 4.552401 6.560812 5.086485 5.069256 5.892767 4.259937 0.000000 3.213153 2.975496 4.307537 2.398988 4.133822 4.817635 3.942435 3.807592 0.000000 3.823830 5.121944 3.272383 3.376645 4.293489 3.774993 4.945836 8.331247 5.518847 0.000000 3.511541 3.725268 4.745274 3.647223 2.557321 3.041636 1.537284 3.312095 4.183090 6.122198 0.000000 3.728175 3.656022 5.076606 3.727289 3.126825 3.778156 2.160670 2.337873 3.659393 6.578938 0.993263 0.000000 3.442822 4.702880 3.380729 3.747393 2.588736 1.581769 3.097635 7.264663 5.990111 3.290495 4.206942 5.038385 0.000000 4.125457 5.307402 3.882179 4.612141 3.186223 2.209482 3.734187 7.963451 6.865871 3.894347 4.829828 5.716493 0.962191 0.000000 4.071874 4.488724 5.253091 3.959359 3.099867 3.333299 2.143457 3.763379 4.541592 6.116682 0.962185 1.563352 4.194234 4.848255 0.000000 3.395402 4.750343 3.067958 3.541650 2.975822 2.072204 3.620991 7.681276 5.897631 2.355385 4.827951 5.559827 0.987799 1.565811 4.826483 0.000000 3.428463 2.803112 4.590273 2.975385 4.261746 5.082719 3.997689 3.191698 0.964948 6.257779 4.123772 3.466340 6.411077 7.233554 4.627863 6.417957 0.000000 2.749684 1.898527 3.856032 2.659152 3.680585 4.562286 3.575558 3.519514 1.511714 5.946564 3.989025 3.473491 5.968650 6.726633 4.632519 5.980186 0.970746 0.000000 4.486479 4.051208 5.881588 4.254501 4.378650 5.148223 3.560658 0.961192 3.136274 7.439596 2.656366 1.667426 6.463617 7.210844 3.044455 6.841704 2.702628 3.062871 0.000000 4.029202 3.494784 5.391903 3.708948 4.255692 5.076908 3.610760 1.567337 2.244680 7.010257 3.101519 2.201795 6.431170 7.221235 3.559306 6.679210 1.726672 2.191789 0.987526 0.000000 3.514764 4.833410 2.769611 3.431152 3.828823 3.231528 4.600653 8.298825 5.746016 0.962376 5.904469 6.446600 2.690206 3.165375 5.982042 1.728944 6.378502 5.941074 7.443360 7.060122 0.000000 2.777178 4.010603 1.864894 2.880471 3.357241 2.977787 4.212524 7.785299 5.167903 1.542674 5.608846 6.069975 2.921631 3.433030 5.832480 2.123859 5.726046 5.202157 6.976036 6.522561 0.972381 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6877,-.5064;.6505,-1.2123,-1.2584;-1.6365,-1.2281,-.8647;-.163,-.8698,.8632;-.4692,.8014,-.8091;-1.3172,1.2456,-.4877;.3426,1.3479,-.5202;4.5447,.8195,-.062;2.0424,-1.6918,1.3273;-3.3842,-.8501,1.8759;1.5395,2.2115,-.0903;2.3912,1.7218,.0558;-2.6452,1.8408,.1322;-3.2762,2.267,-.4561;1.4089,2.7599,.6895;-3.1091,1.0689,.5381;2.6865,-1.6874,.6088;2.1247,-1.7333,-.1816;3.7268,.8015,.4426;3.4589,-.1452,.527;-3.5755,-.5342,.9872;-2.9997,-1.0473,.395; 1.2283424 0.5304605 0.4369409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128220688 -783.549128221 1 7.811816441875e+02 -3.194912017405e+03 9.624663824571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.16D+01 8.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.50D+00 1.81D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.80D-07 4.75D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.76D-10 1.50D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.13D-13 4.04D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.86D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.862 -0.014 66.212 -0.805 -1.088 57.244 81.469 -0.390 75.531 -1.286 -0.380 74.149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3311.800S Fri Sep 30 02:05:45 2022 -24.65670 -24.65410 -24.64969 -19.18004 -19.15701 -19.15177 -19.14976 -19.13798 -19.13744 -6.87607 -1.21331 -1.17220 -1.16491 -1.08076 -1.05041 -1.04183 -1.03504 -1.03102 -1.01779 -0.60539 -0.60280 -0.57372 -0.56438 -0.56099 -0.55125 -0.54521 -0.53830 -0.51118 -0.50787 -0.46018 -0.44499 -0.44040 -0.43443 -0.41744 -0.41182 -0.40465 -0.40460 -0.39514 -0.38292 -0.38029 -0.37268 -0.35657 -0.34692 -0.34521 -0.33851 -0.32988 -0.01830 0.00150 0.01662 0.03361 0.04729 0.04831 0.07783 0.08951 0.09993 0.11041 0.11595 0.12663 0.13009 0.14127 0.14819 0.14992 0.15889 0.16286 0.16814 0.17674 0.17881 0.18250 0.19138 0.19406 0.20174 0.20664 0.21695 0.22083 0.23634 0.24818 0.25327 0.25796 0.26074 0.26376 0.27366 0.28148 0.28413 0.29234 0.29896 0.30801 0.31148 0.31519 0.33138 0.34038 0.35237 0.36210 0.36675 0.37390 0.39347 0.40053 0.40935 0.43598 0.46513 0.46750 0.48266 0.48645 0.49171 0.49446 0.50901 0.52406 0.53605 0.53724 0.56207 0.56922 0.57615 0.58445 0.60326 0.60737 0.63633 0.64984 0.66568 0.75985 0.90814 0.91765 0.93602 0.93829 0.94535 0.95361 0.96709 0.98213 0.98848 0.99208 1.01420 1.02307 1.03508 1.05161 1.05788 1.06483 1.06940 1.08036 1.09366 1.15620 1.21780 1.23611 1.25268 1.26192 1.26711 1.27692 1.29366 1.30225 1.31278 1.32072 1.33566 1.34849 1.36439 1.37133 1.37639 1.38791 1.39115 1.41190 1.41490 1.42711 1.44400 1.45661 1.46173 1.48996 1.49953 1.51161 1.52414 1.55277 1.57143 1.57506 1.60978 1.61291 1.62813 1.65300 1.69781 1.72041 1.72989 1.74746 1.78366 1.82325 1.86490 1.93601 1.95324 1.99212 1.99740 2.00892 2.01582 2.02775 2.04225 2.10925 2.18959 2.20558 2.24934 2.26922 2.29420 2.30407 2.30991 2.34917 2.36190 2.40080 2.47317 2.50366 2.51912 2.53476 2.59279 2.64559 2.67919 2.68354 2.71883 2.73591 2.78612 2.83727 3.07228 3.09095 3.09824 3.10100 3.10593 3.12399 3.14776 3.16781 3.18262 3.20045 3.22944 3.25335 3.27430 3.28565 3.29389 3.29690 3.33927 3.43482 3.63112 3.65303 3.67123 3.68936 3.73190 3.74374 3.77239 3.79513 3.80532 3.81181 3.82214 3.83628 3.85454 3.86824 3.87290 3.88733 3.89098 3.90121 3.90807 3.95978 3.97077 4.08038 4.24448 4.26565 4.37753 4.63567 4.65162 4.95429 4.96175 4.96324 4.97656 5.00618 5.05404 5.31715 5.34968 5.35648 5.37968 5.41198 5.51700 5.59326 5.60268 5.62824 5.64450 5.65594 5.75977 6.30315 6.32974 6.35746 6.40498 6.43085 6.46568 6.49030 6.57403 6.65728 14.53666 49.84344 49.85928 49.87275 49.89072 49.90887 49.93546 66.82045 66.82972 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.845013 -0.372086 -0.363479 -0.365018 -0.834192 0.518836 0.562506 0.283094 0.267672 0.268185 -0.695258 0.439338 -0.686756 0.285820 0.266963 0.413505 -0.568425 0.297661 -0.713383 0.431147 -0.578585 0.297441 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.845013 -0.372086 -0.363479 -0.365018 0.247150 0.011044 0.012569 -0.003091 0.000857 -0.012959 0.00000 -2.24064489e-01 1.08931320e+00 6.82986721e-01 7.48615563e+01 -1.44149822e-02 6.62121566e+01 -8.05271181e-01 -1.08847647e+00 5.72437984e+01 -5.1702 -4.2670 -0.0013 -0.0005 0.0007 3.2069 21.0394 30.5717 40.1673 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 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-0.000009746 0.000005860 -0.000005645 -0.000002995 0.000005635 0.000006213 -0.000003873 -0.000011657 -0.000007299 0.000016881 -0.000016526 0.000011001 -0.000002463 0.000013608 -0.000014538 -0.000005570 -0.000019624 0.000000341 -0.000011566 0.000014705 -0.000002474 -0.000000448 0.000001868 -0.000000249 0.000001293 0.000000403 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7355107861 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206482466 0.000000 1.392572 0.000000 1.398350 2.320725 0.000000 1.401439 2.297967 2.298987 0.000000 1.521254 2.347462 2.341914 2.383983 0.000000 2.140989 3.241521 2.522557 2.762599 1.009881 0.000000 2.166070 2.682283 3.266698 2.662315 1.020338 1.663255 0.000000 5.186050 4.552401 6.560812 5.086485 5.069256 5.892767 4.259937 0.000000 3.213153 2.975496 4.307537 2.398988 4.133822 4.817635 3.942435 3.807592 0.000000 3.823830 5.121944 3.272383 3.376645 4.293489 3.774993 4.945836 8.331247 5.518847 0.000000 3.511541 3.725268 4.745274 3.647223 2.557321 3.041636 1.537284 3.312095 4.183090 6.122198 0.000000 3.728175 3.656022 5.076606 3.727289 3.126825 3.778156 2.160670 2.337873 3.659393 6.578938 0.993263 0.000000 3.442822 4.702880 3.380729 3.747393 2.588736 1.581769 3.097635 7.264663 5.990111 3.290495 4.206942 5.038385 0.000000 4.125457 5.307402 3.882179 4.612141 3.186223 2.209482 3.734187 7.963451 6.865871 3.894347 4.829828 5.716493 0.962191 0.000000 4.071874 4.488724 5.253091 3.959359 3.099867 3.333299 2.143457 3.763379 4.541592 6.116682 0.962185 1.563352 4.194234 4.848255 0.000000 3.395402 4.750343 3.067958 3.541650 2.975822 2.072204 3.620991 7.681276 5.897631 2.355385 4.827951 5.559827 0.987799 1.565811 4.826483 0.000000 3.428463 2.803112 4.590273 2.975385 4.261746 5.082719 3.997689 3.191698 0.964948 6.257779 4.123772 3.466340 6.411077 7.233554 4.627863 6.417957 0.000000 2.749684 1.898527 3.856032 2.659152 3.680585 4.562286 3.575558 3.519514 1.511714 5.946564 3.989025 3.473491 5.968650 6.726633 4.632519 5.980186 0.970746 0.000000 4.486479 4.051208 5.881588 4.254501 4.378650 5.148223 3.560658 0.961192 3.136274 7.439596 2.656366 1.667426 6.463617 7.210844 3.044455 6.841704 2.702628 3.062871 0.000000 4.029202 3.494784 5.391903 3.708948 4.255692 5.076908 3.610760 1.567337 2.244680 7.010257 3.101519 2.201795 6.431170 7.221235 3.559306 6.679210 1.726672 2.191789 0.987526 0.000000 3.514764 4.833410 2.769611 3.431152 3.828823 3.231528 4.600653 8.298825 5.746016 0.962376 5.904469 6.446600 2.690206 3.165375 5.982042 1.728944 6.378502 5.941074 7.443360 7.060122 0.000000 2.777178 4.010603 1.864894 2.880471 3.357241 2.977787 4.212524 7.785299 5.167903 1.542674 5.608846 6.069975 2.921631 3.433030 5.832480 2.123859 5.726046 5.202157 6.976036 6.522561 0.972381 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6877,-.5064;.6505,-1.2123,-1.2584;-1.6365,-1.2281,-.8647;-.163,-.8698,.8632;-.4692,.8014,-.8091;-1.3172,1.2456,-.4877;.3426,1.3479,-.5202;4.5447,.8195,-.062;2.0424,-1.6918,1.3273;-3.3842,-.8501,1.8759;1.5395,2.2115,-.0903;2.3912,1.7218,.0558;-2.6452,1.8408,.1322;-3.2762,2.267,-.4561;1.4089,2.7599,.6895;-3.1091,1.0689,.5381;2.6865,-1.6874,.6088;2.1247,-1.7333,-.1816;3.7268,.8015,.4426;3.4589,-.1452,.527;-3.5755,-.5342,.9872;-2.9997,-1.0473,.395; 1.2283424 0.5304605 0.4369409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128220676 -783.549128221 1 7.811816345038e+02 -3.194912014394e+03 9.624663891298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT73.500S Fri Sep 30 02:05:56 2022 -24.65670 -24.65410 -24.64969 -19.18004 -19.15701 -19.15177 -19.14976 -19.13798 -19.13744 -6.87607 -1.21331 -1.17220 -1.16491 -1.08076 -1.05041 -1.04183 -1.03504 -1.03102 -1.01779 -0.60539 -0.60280 -0.57372 -0.56438 -0.56099 -0.55125 -0.54521 -0.53830 -0.51118 -0.50787 -0.46018 -0.44499 -0.44040 -0.43443 -0.41744 -0.41182 -0.40465 -0.40460 -0.39514 -0.38292 -0.38029 -0.37268 -0.35657 -0.34692 -0.34521 -0.33851 -0.32987 -0.01830 0.00150 0.01662 0.03361 0.04729 0.04831 0.07783 0.08951 0.09993 0.11041 0.11595 0.12663 0.13010 0.14127 0.14819 0.14992 0.15889 0.16286 0.16814 0.17674 0.17881 0.18250 0.19138 0.19406 0.20174 0.20664 0.21695 0.22083 0.23634 0.24818 0.25327 0.25796 0.26074 0.26376 0.27366 0.28148 0.28413 0.29234 0.29896 0.30801 0.31148 0.31519 0.33138 0.34038 0.35237 0.36210 0.36675 0.37390 0.39347 0.40053 0.40935 0.43598 0.46513 0.46750 0.48266 0.48645 0.49171 0.49446 0.50901 0.52406 0.53605 0.53724 0.56207 0.56922 0.57615 0.58445 0.60326 0.60737 0.63633 0.64984 0.66568 0.75985 0.90814 0.91765 0.93602 0.93829 0.94535 0.95361 0.96709 0.98213 0.98848 0.99208 1.01420 1.02307 1.03508 1.05161 1.05788 1.06483 1.06940 1.08036 1.09366 1.15620 1.21780 1.23611 1.25268 1.26192 1.26711 1.27692 1.29366 1.30225 1.31278 1.32072 1.33566 1.34849 1.36439 1.37133 1.37639 1.38791 1.39115 1.41190 1.41490 1.42711 1.44400 1.45661 1.46173 1.48996 1.49953 1.51161 1.52414 1.55277 1.57143 1.57506 1.60978 1.61291 1.62813 1.65300 1.69781 1.72041 1.72989 1.74746 1.78366 1.82325 1.86490 1.93601 1.95324 1.99212 1.99740 2.00892 2.01582 2.02775 2.04225 2.10925 2.18959 2.20558 2.24934 2.26922 2.29420 2.30407 2.30991 2.34917 2.36190 2.40080 2.47317 2.50366 2.51912 2.53476 2.59279 2.64559 2.67919 2.68354 2.71883 2.73591 2.78612 2.83727 3.07228 3.09095 3.09824 3.10100 3.10593 3.12399 3.14776 3.16781 3.18262 3.20045 3.22944 3.25335 3.27430 3.28565 3.29389 3.29690 3.33927 3.43482 3.63112 3.65303 3.67123 3.68936 3.73190 3.74374 3.77239 3.79513 3.80532 3.81181 3.82214 3.83628 3.85454 3.86824 3.87290 3.88733 3.89098 3.90121 3.90807 3.95978 3.97077 4.08038 4.24448 4.26565 4.37753 4.63567 4.65162 4.95429 4.96175 4.96324 4.97656 5.00618 5.05404 5.31715 5.34968 5.35648 5.37968 5.41198 5.51700 5.59326 5.60268 5.62824 5.64450 5.65594 5.75977 6.30315 6.32974 6.35746 6.40498 6.43085 6.46568 6.49030 6.57403 6.65728 14.53666 49.84344 49.85928 49.87275 49.89072 49.90887 49.93546 66.82045 66.82972 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.845012 -0.372086 -0.363479 -0.365018 -0.834192 0.518836 0.562506 0.283094 0.267672 0.268185 -0.695257 0.439338 -0.686756 0.285820 0.266963 0.413505 -0.568424 0.297661 -0.713383 0.431147 -0.578585 0.297441 -0.00000 -0.5695 2.7688 1.7360 3.3172 -52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464 4.8008 -1.8165 -2.9843 -0.5562 -3.4191 -3.3464 31.3202 12.6836 16.0611 -17.7589 31.2515 -19.0912 -12.8325 -4.3081 7.6608 16.5746 -1731.2370 -681.2407 -231.2230 -7.9509 -79.1559 12.3618 15.7578 -28.4261 -15.1458 -423.9023 -336.0289 -151.9258 -45.2649 21.1474 3.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=2.551e-09 Dipole=-0.8607944,-0.7787107,-0.5965896 Quadrupole=-3.7917908,2.5067157,1.2850751,0.2366381,-2.5496182,-2.2029215 PG=C01 [X(B1F3H12O6)] 0 0.6679810243 0.0451660108 0.6681423041 0 1.3624341436 1.2112968326 0.3564847565 0 1.2998196265 -0.7038450731 1.6657112584 0 -0.6508946758 0.3393203652 1.0397234008 0 0.6551869739 -0.8205236596 -0.5827094487 0 0.3668036545 -1.774431994 -0.4191439182 0 0.1480528122 -0.4340166762 -1.3792755636 0 -0.7620754321 3.3850713194 -3.032544764 0 -1.2294975177 2.6382173146 0.6717068969 0 -1.1912943867 -2.3812982633 2.965323501 0 -0.6158126551 0.1046310509 -2.5997713901 0 -0.7706517754 1.0856969299 -2.6101068816 0 -0.1761343855 -3.2139867196 -0.0518666916 0 0.3895784372 -3.9745467445 -0.2171817971 0 -1.4684779024 -0.3028279238 -2.7807122716 0 -0.3414058274 -3.1868046759 0.9216288173 0 -0.6239229817 3.1782639326 0.1494488988 0 0.2278796838 2.7316591424 0.2810669707 0 -1.1337818493 2.7063815726 -2.462364696 0 -0.9779794553 2.993345002 -1.5303860241 0 -0.3720007088 -2.712034487 2.5838280121 0 0.2303778656 -1.9494432954 2.5503637101 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7355107861 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206482466 0.000000 1.392572 0.000000 1.398350 2.320725 0.000000 1.401439 2.297967 2.298987 0.000000 1.521254 2.347462 2.341914 2.383983 0.000000 2.140989 3.241521 2.522557 2.762599 1.009881 0.000000 2.166070 2.682283 3.266698 2.662315 1.020338 1.663255 0.000000 5.186050 4.552401 6.560812 5.086485 5.069256 5.892767 4.259937 0.000000 3.213153 2.975496 4.307537 2.398988 4.133822 4.817635 3.942435 3.807592 0.000000 3.823830 5.121944 3.272383 3.376645 4.293489 3.774993 4.945836 8.331247 5.518847 0.000000 3.511541 3.725268 4.745274 3.647223 2.557321 3.041636 1.537284 3.312095 4.183090 6.122198 0.000000 3.728175 3.656022 5.076606 3.727289 3.126825 3.778156 2.160670 2.337873 3.659393 6.578938 0.993263 0.000000 3.442822 4.702880 3.380729 3.747393 2.588736 1.581769 3.097635 7.264663 5.990111 3.290495 4.206942 5.038385 0.000000 4.125457 5.307402 3.882179 4.612141 3.186223 2.209482 3.734187 7.963451 6.865871 3.894347 4.829828 5.716493 0.962191 0.000000 4.071874 4.488724 5.253091 3.959359 3.099867 3.333299 2.143457 3.763379 4.541592 6.116682 0.962185 1.563352 4.194234 4.848255 0.000000 3.395402 4.750343 3.067958 3.541650 2.975822 2.072204 3.620991 7.681276 5.897631 2.355385 4.827951 5.559827 0.987799 1.565811 4.826483 0.000000 3.428463 2.803112 4.590273 2.975385 4.261746 5.082719 3.997689 3.191698 0.964948 6.257779 4.123772 3.466340 6.411077 7.233554 4.627863 6.417957 0.000000 2.749684 1.898527 3.856032 2.659152 3.680585 4.562286 3.575558 3.519514 1.511714 5.946564 3.989025 3.473491 5.968650 6.726633 4.632519 5.980186 0.970746 0.000000 4.486479 4.051208 5.881588 4.254501 4.378650 5.148223 3.560658 0.961192 3.136274 7.439596 2.656366 1.667426 6.463617 7.210844 3.044455 6.841704 2.702628 3.062871 0.000000 4.029202 3.494784 5.391903 3.708948 4.255692 5.076908 3.610760 1.567337 2.244680 7.010257 3.101519 2.201795 6.431170 7.221235 3.559306 6.679210 1.726672 2.191789 0.987526 0.000000 3.514764 4.833410 2.769611 3.431152 3.828823 3.231528 4.600653 8.298825 5.746016 0.962376 5.904469 6.446600 2.690206 3.165375 5.982042 1.728944 6.378502 5.941074 7.443360 7.060122 0.000000 2.777178 4.010603 1.864894 2.880471 3.357241 2.977787 4.212524 7.785299 5.167903 1.542674 5.608846 6.069975 2.921631 3.433030 5.832480 2.123859 5.726046 5.202157 6.976036 6.522561 0.972381 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6877,-.5064;.6505,-1.2123,-1.2584;-1.6365,-1.2281,-.8647;-.163,-.8698,.8632;-.4692,.8014,-.8091;-1.3172,1.2456,-.4877;.3426,1.3479,-.5202;4.5447,.8195,-.062;2.0424,-1.6918,1.3273;-3.3842,-.8501,1.8759;1.5395,2.2115,-.0903;2.3912,1.7218,.0558;-2.6452,1.8408,.1322;-3.2762,2.267,-.4561;1.4089,2.7599,.6895;-3.1091,1.0689,.5381;2.6865,-1.6874,.6088;2.1247,-1.7333,-.1816;3.7268,.8015,.4426;3.4589,-.1452,.527;-3.5755,-.5342,.9872;-2.9997,-1.0473,.395; 1.2283424 0.5304605 0.4369409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128220676 -783.549128221 1 7.811816345038e+02 -3.194912014394e+03 9.624663891298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7209 160.58 0.0327 0.000 46 47 0.62000 46 48 0.30142 -783.265390101 2 Singlet-A 7.9160 156.63 0.0573 0.000 44 47 0.25077 44 48 -0.10103 45 47 0.55055 45 48 0.30407 3 Singlet-A 7.9339 156.27 0.0689 0.000 43 47 0.14285 44 47 0.57286 44 48 -0.21517 45 47 -0.23091 45 48 -0.14422 4 Singlet-A 8.0250 154.50 0.0454 0.000 43 47 0.62281 43 48 0.18291 43 49 0.11837 44 47 -0.15516 5 Singlet-A 8.2088 151.04 0.0416 0.000 42 47 0.63704 42 48 -0.20180 42 49 0.10619 43 48 0.10387 6 Singlet-A 8.3104 149.19 0.0181 0.000 46 47 -0.32324 46 48 0.59359 46 49 -0.10267 7 Singlet-A 8.5114 145.67 0.0157 0.000 45 47 -0.36175 45 48 0.55200 45 51 0.14090 8 Singlet-A 8.6924 142.64 0.0139 0.000 41 47 -0.39926 42 47 -0.11045 43 47 -0.20671 43 48 0.44621 44 48 -0.21015 46 49 0.10627 9 Singlet-A 8.7263 142.08 0.0014 0.000 45 48 -0.13260 46 48 0.16352 46 49 0.61638 46 50 -0.10868 46 52 0.13007 10 Singlet-A 8.7944 140.98 0.0027 0.000 43 48 0.18834 44 47 0.27146 44 48 0.56256 44 49 0.17153 11 Singlet-A 8.8402 140.25 0.0084 0.000 41 47 0.53785 42 48 0.10994 43 47 -0.12067 43 48 0.40525 12 Singlet-A 8.9655 138.29 0.0008 0.000 41 47 0.12074 42 47 -0.20251 42 48 -0.28676 44 48 -0.16351 44 49 0.47159 44 50 0.16589 44 52 -0.10026 45 49 0.16199 13 Singlet-A 8.9967 137.81 0.0027 0.000 39 47 -0.17328 44 49 -0.13085 45 49 0.56506 45 50 -0.17902 45 52 0.10400 46 49 0.11296 46 50 -0.10299 46 51 -0.11712 14 Singlet-A 9.0441 137.09 0.0012 0.000 39 47 0.13746 40 47 0.64298 42 48 0.14555 44 49 0.13434 15 Singlet-A 9.0671 136.74 0.0039 0.000 40 47 -0.19286 42 47 0.14089 42 48 0.50691 42 50 -0.10838 43 49 0.17940 44 48 -0.13192 44 49 0.28227 16 Singlet-A 9.1294 135.81 0.0037 0.000 39 47 0.38493 39 48 0.13134 43 48 -0.11595 43 49 0.44364 43 50 -0.14759 44 49 -0.12037 45 49 0.18245 17 Singlet-A 9.1310 135.78 0.0009 0.000 39 47 0.42778 39 48 0.17145 40 47 -0.15830 43 49 -0.36423 43 50 0.12116 44 49 0.11749 45 49 0.16901 18 Singlet-A 9.1883 134.94 0.0033 0.000 39 47 -0.13623 45 48 -0.14770 45 49 0.16756 45 50 0.10052 45 51 0.30086 46 48 -0.11520 46 50 0.40949 46 51 0.33032 46 52 0.10835 19 Singlet-A 9.3008 133.31 0.0029 0.000 42 48 0.17157 42 49 0.61315 42 50 0.16019 42 52 -0.12293 43 50 -0.10629 20 Singlet-A 9.3128 133.13 0.0010 0.000 39 47 0.10476 45 48 0.12603 45 50 -0.22476 45 51 -0.22020 46 50 0.51897 46 51 -0.25806 PT2718S Fri Sep 30 02:12:09 2022 -24.65670 -24.65410 -24.64969 -19.18004 -19.15701 -19.15177 -19.14976 -19.13798 -19.13744 -6.87607 -1.21331 -1.17220 -1.16491 -1.08076 -1.05041 -1.04183 -1.03504 -1.03102 -1.01779 -0.60539 -0.60280 -0.57372 -0.56438 -0.56099 -0.55125 -0.54521 -0.53830 -0.51118 -0.50787 -0.46018 -0.44499 -0.44040 -0.43443 -0.41744 -0.41182 -0.40465 -0.40460 -0.39514 -0.38292 -0.38029 -0.37268 -0.35657 -0.34692 -0.34521 -0.33851 -0.32987 -0.01830 0.00150 0.01662 0.03361 0.04729 0.04831 0.07783 0.08951 0.09993 0.11041 0.11595 0.12663 0.13010 0.14127 0.14819 0.14992 0.15889 0.16286 0.16814 0.17674 0.17881 0.18250 0.19138 0.19406 0.20174 0.20664 0.21695 0.22083 0.23634 0.24818 0.25327 0.25796 0.26074 0.26376 0.27366 0.28148 0.28413 0.29234 0.29896 0.30801 0.31148 0.31519 0.33138 0.34038 0.35237 0.36210 0.36675 0.37390 0.39347 0.40053 0.40935 0.43598 0.46513 0.46750 0.48266 0.48645 0.49171 0.49446 0.50901 0.52406 0.53605 0.53724 0.56207 0.56922 0.57615 0.58445 0.60326 0.60737 0.63633 0.64984 0.66568 0.75985 0.90814 0.91765 0.93602 0.93829 0.94535 0.95361 0.96709 0.98213 0.98848 0.99208 1.01420 1.02307 1.03508 1.05161 1.05788 1.06483 1.06940 1.08036 1.09366 1.15620 1.21780 1.23611 1.25268 1.26192 1.26711 1.27692 1.29366 1.30225 1.31278 1.32072 1.33566 1.34849 1.36439 1.37133 1.37639 1.38791 1.39115 1.41190 1.41490 1.42711 1.44400 1.45661 1.46173 1.48996 1.49953 1.51161 1.52414 1.55277 1.57143 1.57506 1.60978 1.61291 1.62813 1.65300 1.69781 1.72041 1.72989 1.74746 1.78366 1.82325 1.86490 1.93601 1.95324 1.99212 1.99740 2.00892 2.01582 2.02775 2.04225 2.10925 2.18959 2.20558 2.24934 2.26922 2.29420 2.30407 2.30991 2.34917 2.36190 2.40080 2.47317 2.50366 2.51912 2.53476 2.59279 2.64559 2.67919 2.68354 2.71883 2.73591 2.78612 2.83727 3.07228 3.09095 3.09824 3.10100 3.10593 3.12399 3.14776 3.16781 3.18262 3.20045 3.22944 3.25335 3.27430 3.28565 3.29389 3.29690 3.33927 3.43482 3.63112 3.65303 3.67123 3.68936 3.73190 3.74374 3.77239 3.79513 3.80532 3.81181 3.82214 3.83628 3.85454 3.86824 3.87290 3.88733 3.89098 3.90121 3.90807 3.95978 3.97077 4.08038 4.24448 4.26565 4.37753 4.63567 4.65162 4.95429 4.96175 4.96324 4.97656 5.00618 5.05404 5.31715 5.34968 5.35648 5.37968 5.41198 5.51700 5.59326 5.60268 5.62824 5.64450 5.65594 5.75977 6.30315 6.32974 6.35746 6.40498 6.43085 6.46568 6.49030 6.57403 6.65728 14.53666 49.84344 49.85928 49.87275 49.89072 49.90887 49.93546 66.82045 66.82972 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.845012 -0.372086 -0.363479 -0.365018 -0.834192 0.518836 0.562506 0.283094 0.267672 0.268185 -0.695257 0.439338 -0.686756 0.285820 0.266963 0.413505 -0.568424 0.297661 -0.713383 0.431147 -0.578585 0.297441 -0.00000 -0.5695 2.7688 1.7360 3.3172 -52.5632 -59.1804 -60.3482 -0.5562 -3.4191 -3.3464 4.8008 -1.8165 -2.9843 -0.5562 -3.4191 -3.3464 31.3202 12.6836 16.0611 -17.7589 31.2515 -19.0912 -12.8325 -4.3081 7.6608 16.5746 -1731.2370 -681.2407 -231.2230 -7.9509 -79.1559 12.3618 15.7578 -28.4261 -15.1458 -423.9023 -336.0289 -151.9258 -45.2649 21.1474 3.2785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=2.551e-09 PG=C01 [X(B1F3H12O6)] 0 0.6679810243 0.0451660108 0.6681423041 0 1.3624341436 1.2112968326 0.3564847565 0 1.2998196265 -0.7038450731 1.6657112584 0 -0.6508946758 0.3393203652 1.0397234008 0 0.6551869739 -0.8205236596 -0.5827094487 0 0.3668036545 -1.774431994 -0.4191439182 0 0.1480528122 -0.4340166762 -1.3792755636 0 -0.7620754321 3.3850713194 -3.032544764 0 -1.2294975177 2.6382173146 0.6717068969 0 -1.1912943867 -2.3812982633 2.965323501 0 -0.6158126551 0.1046310509 -2.5997713901 0 -0.7706517754 1.0856969299 -2.6101068816 0 -0.1761343855 -3.2139867196 -0.0518666916 0 0.3895784372 -3.9745467445 -0.2171817971 0 -1.4684779024 -0.3028279238 -2.7807122716 0 -0.3414058274 -3.1868046759 0.9216288173 0 -0.6239229817 3.1782639326 0.1494488988 0 0.2278796838 2.7316591424 0.2810669707 0 -1.1337818493 2.7063815726 -2.462364696 0 -0.9779794553 2.993345002 -1.5303860241 0 -0.3720007088 -2.712034487 2.5838280121 0 0.2303778656 -1.9494432954 2.5503637101 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.0452,.6681;1.3624,1.2113,.3565;1.2998,-.7038,1.6657;-.6509,.3393,1.0397;.6552,-.8205,-.5827;.3668,-1.7744,-.4191;.1481,-.434,-1.3793;-.7621,3.3851,-3.0325;-1.2295,2.6382,.6717;-1.1913,-2.3813,2.9653;-.6158,.1046,-2.5998;-.7707,1.0857,-2.6101;-.1761,-3.214,-.0519;.3896,-3.9745,-.2172;-1.4685,-.3028,-2.7807;-.3414,-3.1868,.9216;-.6239,3.1783,.1494;.2279,2.7317,.2811;-1.1338,2.7064,-2.4624;-.978,2.9933,-1.5304;-.372,-2.712,2.5838;.2304,-1.9494,2.5504; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 667.7355107861 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206482466 0.000000 1.392572 0.000000 1.398350 2.320725 0.000000 1.401439 2.297967 2.298987 0.000000 1.521254 2.347462 2.341914 2.383983 0.000000 2.140989 3.241521 2.522557 2.762599 1.009881 0.000000 2.166070 2.682283 3.266698 2.662315 1.020338 1.663255 0.000000 5.186050 4.552401 6.560812 5.086485 5.069256 5.892767 4.259937 0.000000 3.213153 2.975496 4.307537 2.398988 4.133822 4.817635 3.942435 3.807592 0.000000 3.823830 5.121944 3.272383 3.376645 4.293489 3.774993 4.945836 8.331247 5.518847 0.000000 3.511541 3.725268 4.745274 3.647223 2.557321 3.041636 1.537284 3.312095 4.183090 6.122198 0.000000 3.728175 3.656022 5.076606 3.727289 3.126825 3.778156 2.160670 2.337873 3.659393 6.578938 0.993263 0.000000 3.442822 4.702880 3.380729 3.747393 2.588736 1.581769 3.097635 7.264663 5.990111 3.290495 4.206942 5.038385 0.000000 4.125457 5.307402 3.882179 4.612141 3.186223 2.209482 3.734187 7.963451 6.865871 3.894347 4.829828 5.716493 0.962191 0.000000 4.071874 4.488724 5.253091 3.959359 3.099867 3.333299 2.143457 3.763379 4.541592 6.116682 0.962185 1.563352 4.194234 4.848255 0.000000 3.395402 4.750343 3.067958 3.541650 2.975822 2.072204 3.620991 7.681276 5.897631 2.355385 4.827951 5.559827 0.987799 1.565811 4.826483 0.000000 3.428463 2.803112 4.590273 2.975385 4.261746 5.082719 3.997689 3.191698 0.964948 6.257779 4.123772 3.466340 6.411077 7.233554 4.627863 6.417957 0.000000 2.749684 1.898527 3.856032 2.659152 3.680585 4.562286 3.575558 3.519514 1.511714 5.946564 3.989025 3.473491 5.968650 6.726633 4.632519 5.980186 0.970746 0.000000 4.486479 4.051208 5.881588 4.254501 4.378650 5.148223 3.560658 0.961192 3.136274 7.439596 2.656366 1.667426 6.463617 7.210844 3.044455 6.841704 2.702628 3.062871 0.000000 4.029202 3.494784 5.391903 3.708948 4.255692 5.076908 3.610760 1.567337 2.244680 7.010257 3.101519 2.201795 6.431170 7.221235 3.559306 6.679210 1.726672 2.191789 0.987526 0.000000 3.514764 4.833410 2.769611 3.431152 3.828823 3.231528 4.600653 8.298825 5.746016 0.962376 5.904469 6.446600 2.690206 3.165375 5.982042 1.728944 6.378502 5.941074 7.443360 7.060122 0.000000 2.777178 4.010603 1.864894 2.880471 3.357241 2.977787 4.212524 7.785299 5.167903 1.542674 5.608846 6.069975 2.921631 3.433030 5.832480 2.123859 5.726046 5.202157 6.976036 6.522561 0.972381 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6877,-.5064;.6505,-1.2123,-1.2584;-1.6365,-1.2281,-.8647;-.163,-.8698,.8632;-.4692,.8014,-.8091;-1.3172,1.2456,-.4877;.3426,1.3479,-.5202;4.5447,.8195,-.062;2.0424,-1.6918,1.3273;-3.3842,-.8501,1.8759;1.5395,2.2115,-.0903;2.3912,1.7218,.0558;-2.6452,1.8408,.1322;-3.2762,2.267,-.4561;1.4089,2.7599,.6895;-3.1091,1.0689,.5381;2.6865,-1.6874,.6088;2.1247,-1.7333,-.1816;3.7268,.8015,.4426;3.4589,-.1452,.527;-3.5755,-.5342,.9872;-2.9997,-1.0473,.395; 1.2283424 0.5304605 0.4369409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.84D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553958120879 -783.591306906777 -0.037348785898 -783.591508967162 -0.000202060385 -783.591781412389 -0.000272445227 -783.591797400248 -0.000015987859 -783.591798430855 -0.000001030607 -783.591798495914 -0.000000065059 -783.591798507418 -0.000000011505 -783.591798507476 -0.000000000058 -783.591798507546 -0.000000000070 -783.591798508 10 7.810578431922e+02 -3.195124513708e+03 9.627600094685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1335.200S Fri Sep 30 02:15:15 2022 -24.65355 -24.65096 -24.64516 -19.17688 -19.15573 -19.15014 -19.14878 -19.13677 -19.13577 -6.86397 -1.20767 -1.16758 -1.15953 -1.07719 -1.04773 -1.03947 -1.03219 -1.02824 -1.01519 -0.60176 -0.59805 -0.57087 -0.56210 -0.55797 -0.54878 -0.54192 -0.53366 -0.50662 -0.50367 -0.45858 -0.44361 -0.43820 -0.43204 -0.41540 -0.41029 -0.40303 -0.40267 -0.39333 -0.38176 -0.37785 -0.37089 -0.35574 -0.34641 -0.34439 -0.33779 -0.32907 -0.01780 0.00148 0.01611 0.03324 0.04648 0.04751 0.07648 0.08743 0.09913 0.10844 0.11411 0.12543 0.12887 0.14038 0.14579 0.14877 0.15735 0.16092 0.16546 0.17350 0.17455 0.18014 0.18895 0.19018 0.19658 0.20298 0.21374 0.21551 0.22850 0.23998 0.24391 0.24906 0.25469 0.25902 0.26498 0.27584 0.27812 0.28384 0.28589 0.29610 0.29990 0.31255 0.31919 0.32397 0.34328 0.35139 0.35527 0.36580 0.37364 0.38241 0.39332 0.40730 0.41192 0.43563 0.44528 0.45270 0.45831 0.46498 0.47446 0.48291 0.49297 0.50240 0.50562 0.52713 0.53580 0.54476 0.54887 0.55377 0.57530 0.58315 0.59197 0.60636 0.61715 0.62313 0.62742 0.65032 0.66554 0.67051 0.67654 0.68582 0.69948 0.70843 0.74370 0.75015 0.76507 0.76876 0.77597 0.79788 0.80484 0.80872 0.83296 0.84284 0.84632 0.85362 0.86077 0.87896 0.89459 0.90373 0.91172 0.92929 0.94385 0.94615 0.95786 0.96630 0.97138 0.97751 1.00316 1.00844 1.02321 1.02903 1.03247 1.04133 1.04855 1.05816 1.06439 1.07365 1.08898 1.10333 1.11067 1.11839 1.13346 1.13692 1.14871 1.15608 1.16341 1.17118 1.18365 1.18561 1.19693 1.20682 1.22321 1.23857 1.24965 1.25993 1.26063 1.28739 1.29665 1.30043 1.30942 1.31839 1.33017 1.34107 1.34717 1.35436 1.37190 1.37941 1.38690 1.39546 1.40527 1.42676 1.43325 1.44346 1.45410 1.45614 1.47878 1.48414 1.50354 1.50714 1.51579 1.52147 1.53972 1.55486 1.56688 1.58080 1.59328 1.61261 1.62865 1.63607 1.64157 1.65297 1.67229 1.67999 1.69012 1.70743 1.72614 1.73920 1.76288 1.78401 1.80560 1.82006 1.84006 1.86943 1.89397 1.94171 1.97468 2.01307 2.03116 2.09829 2.12449 2.16055 2.17535 2.18413 2.22181 2.22815 2.24679 2.26775 2.28571 2.31026 2.37778 2.51472 2.56513 2.58841 2.62877 2.66316 2.68444 2.71090 2.72473 2.74477 2.75938 2.76473 2.78716 2.80689 2.81829 2.82665 2.84317 2.90396 2.97511 3.01710 3.07741 3.11539 3.12924 3.15419 3.16535 3.19142 3.21979 3.22460 3.24651 3.27223 3.29380 3.30796 3.31967 3.34473 3.35653 3.36671 3.38185 3.38709 3.40456 3.41471 3.42029 3.44651 3.45619 3.46437 3.47459 3.49544 3.51091 3.53952 3.56560 3.61551 3.62782 3.64704 3.70391 3.74925 3.75970 3.78284 3.80920 3.83586 3.97431 3.99160 3.99907 4.00883 4.02622 4.05495 4.12584 4.15128 4.16074 4.16390 4.17092 4.20809 4.23215 4.27640 4.28613 4.30429 4.31243 4.33568 4.40248 4.59994 4.60695 4.60926 4.62492 4.63272 4.64692 4.65367 4.67459 4.71354 4.72110 4.73425 4.74013 4.75294 4.76386 4.78378 4.80927 4.81425 4.83212 4.83736 4.84961 4.88957 4.91410 4.94717 4.95568 4.96800 4.97187 4.99732 5.03549 5.06294 5.06511 5.07199 5.09485 5.09655 5.11597 5.12365 5.14462 5.15097 5.16776 5.18311 5.18656 5.21084 5.22860 5.25124 5.25438 5.26211 5.27221 5.27551 5.29941 5.36681 5.37280 5.38338 5.40446 5.41146 5.42552 5.44022 5.44691 5.45660 5.48827 5.49016 5.51319 5.53111 5.56233 5.57593 5.58853 5.59413 5.59969 5.61197 5.65080 5.67999 5.69621 5.72155 5.72850 5.75171 5.77202 5.78791 5.79678 5.83494 5.87458 5.92647 6.09165 6.42252 6.47234 6.49615 6.52328 6.54480 6.56415 6.64614 6.64790 6.65119 6.66816 6.69022 6.72279 6.73379 6.75169 6.77752 6.78843 6.86722 6.90571 6.91925 6.93245 6.93630 6.95258 6.95377 6.97437 7.00093 7.01634 7.02796 7.03326 7.05399 7.07288 7.09060 7.14177 7.18050 7.24176 7.33802 7.36516 7.43275 7.44275 7.47483 7.64072 8.02485 8.05317 14.35271 14.36034 14.36642 14.37580 14.38106 14.38477 14.39319 14.40230 14.41210 14.42033 14.43033 14.43211 14.44321 14.44901 14.45563 14.46393 14.47732 14.57983 14.64282 14.64849 14.65371 14.65728 14.66300 14.79001 14.95267 15.02553 15.03379 15.04816 15.06141 15.09464 16.01685 19.32811 19.35299 19.35727 19.37254 19.37762 19.40367 19.40974 19.43397 19.45629 19.47156 19.48212 19.54503 19.59312 19.60420 19.61880 49.98178 49.99235 49.99829 50.01512 50.02405 50.09016 66.98784 67.06994 67.07135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.097839 -0.396963 -0.378880 -0.360508 -1.121928 0.573514 0.647596 0.237260 0.260512 0.233181 -0.709834 0.481546 -0.699815 0.242044 0.228270 0.450794 -0.589130 0.306162 -0.707336 0.461784 -0.579570 0.323461 -0.00000 -0.5579 2.8263 1.6569 3.3233 -51.8393 -58.6113 -59.8058 -0.6501 -3.2653 -3.1877 4.9129 -1.8592 -3.0537 -0.6501 -3.2653 -3.1877 29.2609 13.1348 15.4540 -16.6066 30.2803 -17.6719 -12.4178 -4.1785 7.2847 15.7816 -1712.3779 -677.5478 -229.9511 -7.9742 -77.0373 10.0166 15.8014 -27.6305 -14.5557 -420.4033 -333.9964 -150.6851 -43.9263 21.2283 3.4487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917985 RMSD=2.449e-09 Dipole=-0.8361122,-0.7870918,-0.6252468 Quadrupole=-3.7651555,2.6197838,1.1453717,0.1992888,-2.4115745,-2.2172211 PG=C01 [X(B1F3H12O6)] 0 0.6679810243 0.0451660108 0.6681423041 0 1.3624341436 1.2112968326 0.3564847565 0 1.2998196265 -0.7038450731 1.6657112584 0 -0.6508946758 0.3393203652 1.0397234008 0 0.6551869739 -0.8205236596 -0.5827094487 0 0.3668036545 -1.774431994 -0.4191439182 0 0.1480528122 -0.4340166762 -1.3792755636 0 -0.7620754321 3.3850713194 -3.032544764 0 -1.2294975177 2.6382173146 0.6717068969 0 -1.1912943867 -2.3812982633 2.965323501 0 -0.6158126551 0.1046310509 -2.5997713901 0 -0.7706517754 1.0856969299 -2.6101068816 0 -0.1761343855 -3.2139867196 -0.0518666916 0 0.3895784372 -3.9745467445 -0.2171817971 0 -1.4684779024 -0.3028279238 -2.7807122716 0 -0.3414058274 -3.1868046759 0.9216288173 0 -0.6239229817 3.1782639326 0.1494488988 0 0.2278796838 2.7316591424 0.2810669707 0 -1.1337818493 2.7063815726 -2.462364696 0 -0.9779794553 2.993345002 -1.5303860241 0 -0.3720007088 -2.712034487 2.5838280121 0 0.2303778656 -1.9494432954 2.5503637101