Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF34 gas EM64L-G16RevC.01 12-Oct-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:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0995,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3017,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.0261,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4308,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6337,-2.5691,-1.0232; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237517/Gau-17320.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237517/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF34/ #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 CONF34 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 13 13 15 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.3907 1.3735 1.4022 1.5179 1.8786 1.0326 1.0175 1.4764 1.5416 0.9627 0.9587 0.9613 0.9594 0.9843 0.9599 0.9995 1.7396 1.6297 0.967 1.7532 0.9622 0.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 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 22 22 17 15 20 20 16 22 22 112.0147 110.0207 106.9715 110.6024 108.0087 109.0965 129.974 115.227 115.0729 109.5669 115.4923 104.2748 106.7299 113.2806 107.5055 106.5566 105.4671 115.8587 101.0184 164.6601 103.8667 103.3359 102.0817 103.9457 104.1481 104.9318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 22 6 7 15 16 22 13 11 19 21 21 13 11 19 21 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4699 165.7516 170.5428 166.8012 183.9599 178.3044 179.3004 178.2815 182.7159 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 12 12 6 6 14 14 9 22 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 21 21 21 21 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 10 16 10 16 -147.6184 -24.1625 94.2138 -61.0353 169.9767 178.2133 49.2253 57.9414 -71.0467 -8.1231 121.718 6.2959 -7.9037 -123.3257 98.7546 -18.7511 -131.3154 111.1789 39.7807 -65.8131 -80.1553 174.2509 -35.4945 72.176 -154.9945 -47.324 107.8672 -13.125 -53.6771 -159.6651 57.497 -48.491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 677.1083432292 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= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00096 0.00219 0.00306 0.00474 0.00557 0.00684 0.01061 0.01154 0.01421 0.01804 0.01811 0.02219 0.02611 0.02906 0.03736 0.03912 0.04087 0.04631 0.05129 0.05570 0.05691 0.06495 0.07083 0.07089 0.07591 0.07844 0.08678 0.09391 0.10172 0.10317 0.10669 0.11753 0.11903 0.12194 0.12827 0.13307 0.15326 0.16226 0.18319 0.19089 0.21287 0.24419 0.30164 0.35728 0.41419 0.43072 0.45243 0.47438 0.48569 0.50271 0.51281 0.53788 0.54811 0.55032 0.55631 0.55736 0.55875 0.56298 0.98502 -1.29868107e-07 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 2.63522 2.59321 2.70810 2.86897 3.49277 1.93275 1.91273 2.88337 2.98363 1.83497 1.81662 1.82734 1.81766 1.86580 1.81814 1.88579 3.28848 3.15858 1.83459 3.43792 1.82050 1.84904 1.99043 1.91186 1.86820 1.91578 1.88993 1.88421 2.36013 1.99192 1.97364 1.91383 2.11506 1.84164 1.87458 2.06689 1.85255 1.87137 1.86127 2.25732 1.76674 2.79429 1.76814 1.82792 1.95596 1.80790 1.81286 1.83893 3.12605 3.00213 2.85345 2.90760 2.79069 3.25366 3.14685 3.11555 3.15406 3.28420 -2.50727 -0.35256 1.68607 -0.97974 3.09973 -3.13297 0.94650 1.07706 -1.12666 -0.52838 2.32298 0.22354 0.11745 -1.98199 1.73207 -0.36978 -2.36213 1.81921 0.32016 -1.57237 -1.90414 2.48652 -0.42263 1.44490 -2.60158 -0.73406 2.65516 0.26046 -1.35291 3.10740 0.72198 -1.10090 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00029 -0.00001 -0.00022 -0.00002 -0.00044 0.00010 0.00004 -0.00021 -0.00016 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00012 0.00020 -0.00068 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00000 -0.00015 0.00000 0.00006 0.00014 0.00009 -0.00005 -0.00006 0.00014 0.00026 0.00018 0.00007 -0.00025 -0.00055 0.00001 -0.00005 0.00013 -0.00009 -0.00027 0.00004 -0.00000 -0.00047 -0.00022 -0.00006 0.00029 -0.00018 -0.00008 -0.00016 0.00060 -0.00005 -0.00026 0.00017 0.00041 -0.00016 -0.00017 0.00105 0.00102 0.00111 0.00010 0.00000 0.00021 0.00011 0.00009 -0.00001 -0.00175 0.00062 0.00018 0.00060 0.00016 -0.00091 -0.00023 -0.00082 -0.00014 -0.00027 -0.00014 -0.00082 -0.00069 0.00028 0.00028 0.00082 0.00082 0.00050 0.00043 0.00037 0.00056 0.00018 0.00037 -0.00009 0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00007 -0.00008 0.00019 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00000 -0.00004 0.00006 0.00019 -0.00003 0.00013 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 0.00022 -0.00005 0.00001 0.00006 -0.00001 0.00021 0.00008 -0.00004 0.00026 -0.00001 0.00009 0.00041 -0.00003 -0.00007 0.00012 -0.00002 0.00030 0.00018 0.00005 -0.00001 -0.00012 -0.00001 -0.00024 -0.00027 -0.00009 -0.00003 0.00002 -0.00017 0.00006 0.00007 0.00010 0.00008 0.00007 0.00012 0.00007 0.00011 0.00006 0.00010 0.00005 0.00013 0.00010 -0.00018 0.00012 -0.00016 0.00006 -0.00008 0.00009 -0.00005 0.00035 0.00028 0.00028 0.00021 0.00012 0.00020 0.00007 0.00015 0.00040 -0.00013 -0.00027 -0.00045 0.00010 -0.00007 0.00020 0.00001 -0.00018 -0.00006 -0.00041 0.00011 -0.00003 -0.00029 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00000 0.00007 0.00027 -0.00049 0.00001 0.00011 0.00000 -0.00001 -0.00006 -0.00002 -0.00014 0.00000 0.00009 0.00014 0.00032 -0.00010 -0.00005 0.00020 0.00024 0.00039 0.00014 -0.00029 -0.00029 -0.00000 0.00004 0.00054 -0.00012 -0.00034 0.00016 -0.00002 -0.00018 -0.00004 -0.00001 0.00027 -0.00031 -0.00009 -0.00040 0.00033 -0.00013 -0.00030 0.00018 0.00024 -0.00009 -0.00010 0.00116 0.00110 0.00118 0.00022 0.00007 0.00031 0.00017 0.00019 0.00004 -0.00162 0.00072 0.00000 0.00072 -0.00000 -0.00085 -0.00031 -0.00073 -0.00019 0.00008 0.00014 -0.00054 -0.00048 0.00040 0.00048 0.00089 0.00097 0.00090 0.00030 0.00009 0.00011 0.00029 0.00030 2.63541 2.59322 2.70792 2.86890 3.49236 1.93286 1.91270 2.88307 2.98366 1.83495 1.81661 1.82735 1.81765 1.86574 1.81813 1.88586 3.28875 3.15810 1.83460 3.43803 1.82050 1.84903 1.99037 1.91183 1.86806 1.91579 1.89001 1.88435 2.36045 1.99183 1.97359 1.91403 2.11530 1.84203 1.87472 2.06660 1.85226 1.87137 1.86131 2.25785 1.76662 2.79395 1.76830 1.82790 1.95579 1.80786 1.81285 1.83921 3.12575 3.00204 2.85305 2.90792 2.79056 3.25337 3.14704 3.11579 3.15397 3.28410 -2.50611 -0.35146 1.68725 -0.97952 3.09980 -3.13265 0.94667 1.07725 -1.12662 -0.53000 2.32370 0.22354 0.11817 -1.98199 1.73121 -0.37009 -2.36286 1.81902 0.32024 -1.57223 -1.90468 2.48604 -0.42223 1.44538 -2.60069 -0.73309 2.65606 0.26076 -1.35281 3.10750 0.72227 -1.10060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000011 0.001758 0.000578 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.520563e-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 13 13 15 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.3945 1.3723 1.4331 1.5182 1.8483 1.0228 1.0122 1.5258 1.5789 0.971 0.9613 0.967 0.9619 0.9873 0.9621 0.9979 1.7402 1.6715 0.9708 1.8193 0.9634 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 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 22 22 17 15 20 20 16 22 22 114.0431 109.5413 107.0397 109.7664 108.2848 107.9573 135.2256 114.1289 113.0814 109.6546 121.1838 105.5181 107.4055 118.4239 106.1436 107.2215 106.6432 129.3346 101.2266 160.1009 101.3068 104.7322 112.0685 103.5853 103.8692 105.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 22 6 7 15 16 13 11 19 21 21 13 11 19 21 9 8 1 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0095 163.4904 166.593 159.8948 186.4213 180.3015 178.5079 180.7145 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 12 12 6 6 14 14 9 22 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 21 21 21 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 10 16 10 -143.6559 -20.2001 96.6049 -56.1347 177.6014 -179.5058 54.2303 61.711 -64.5529 -30.2741 133.0968 12.8076 6.7293 -113.5599 99.2401 -21.1868 -135.3401 104.233 18.3438 -90.0901 -109.099 142.4671 -24.2147 82.7866 -149.0598 -42.0585 152.1293 14.923 -77.5159 178.0407 41.3665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215062658 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:.9206,.0015,-.1127;1.3694,-1.3099,-.2268;1.9445,.9087,-.2358;-.0776,.2519,-1.065;.3286,.1478,1.2774;-.4753,-.4676,1.4804;.1057,1.1016,1.5529;-.0492,2.6905,-1.1888;.1147,-3.5593,-2.2157;-2.0996,-1.1252,-1.241;-.2713,2.5718,1.8226;-1.1915,2.7281,2.0449;-1.675,-1.3018,1.6918;-1.4922,-2.1156,2.1668;-.1059,3.026,.9652;-2.0184,-1.5682,.7918;-.1384,-3.4421,-1.2984;.5072,-2.8237,-.9298;.2948,3.4307,-.6785;1.2463,3.2884,-.6948;-2.3317,-1.9283,-.7664;-1.6336,-2.5691,-1.0232; 0.000000 1.390731 0.000000 1.373527 2.291893 0.000000 1.402155 2.288097 2.282103 0.000000 1.517922 2.338935 2.340899 2.379655 0.000000 2.169409 2.650803 3.270309 2.674863 1.032573 0.000000 2.156006 3.252587 2.572519 2.758512 1.017485 1.674876 0.000000 3.054396 4.352106 2.838701 2.441930 3.562330 4.156882 3.172679 0.000000 4.213250 3.254214 5.218337 3.985719 5.098043 4.854654 5.993869 6.335706 0.000000 3.415229 3.618873 4.636987 2.452677 3.722723 3.236716 4.198551 4.331981 3.431890 0.000000 3.431116 4.686102 3.451540 3.709233 2.555974 3.065416 1.541589 3.021985 7.351719 5.137721 0.000000 4.068167 5.293710 4.283255 4.128443 3.091487 3.323193 2.137795 3.429778 7.706461 5.144818 0.959439 0.000000 3.419316 3.598529 4.658612 3.544829 2.507476 1.476411 2.994399 5.184545 4.854708 2.968638 4.122150 4.074035 0.000000 3.937006 3.816735 5.170139 4.248665 3.038063 2.054617 3.644318 6.036690 4.885956 3.600384 4.856086 4.854550 0.959897 0.000000 3.370934 4.732577 3.182728 3.437814 2.927530 3.550680 2.023304 2.180718 7.316639 5.106322 0.984346 1.559867 4.660474 5.459204 0.000000 3.452460 3.546994 4.784915 3.244547 2.947685 2.016569 3.495573 5.092826 4.190390 2.082051 4.610285 4.551022 0.999501 1.570733 4.979430 0.000000 3.792851 2.822778 4.939306 3.701823 4.443004 4.084472 5.369809 6.134210 0.958726 3.036054 6.776864 7.096304 3.985458 3.949707 6.852855 3.378593 0.000000 2.969880 1.878601 4.059295 3.133570 3.705849 3.510761 4.661847 5.548223 1.532565 3.126823 6.106834 6.523501 3.735134 3.753405 6.179479 3.304350 0.967012 0.000000 3.531500 4.881818 3.046052 3.223869 3.821564 4.522269 3.231115 0.962677 7.159330 5.177445 2.704456 3.181204 5.647601 6.484750 1.739564 5.701062 6.914317 6.263068 0.000000 3.353871 4.623633 2.522149 3.333174 3.820289 4.669294 3.336910 1.509913 7.105228 5.565289 3.025529 3.709783 5.941295 6.700113 2.156972 6.037717 6.897880 6.161052 0.962177 0.000000 3.837812 3.790995 5.159069 3.150121 3.945188 3.260035 4.527761 5.169260 3.278027 0.961278 5.585641 5.557434 2.620452 3.056717 5.700696 1.629660 2.717605 2.981262 5.968709 6.326174 0.000000 3.736469 3.352345 5.051558 3.221928 4.065090 3.467881 4.809998 5.495536 2.336482 1.532732 6.031918 6.137487 2.996590 3.225227 6.131335 2.108117 1.753217 2.157994 6.311552 6.535409 0.981761 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:-.2725,-.8274,-.4404;.8923,-1.3278,-1.0122;-1.3575,-1.6297,-.6964;-.0965,-.6615,.9407;-.5307,.5274,-1.0744;.2091,1.2319,-.9238;-1.4384,.9361,-.8638;-2.4049,-.6057,1.7352;3.7057,-1.7934,.5556;1.7294,.6801,1.8799;-2.8007,1.492,-.4038;-2.7725,2.3473,.0299;1.2498,2.2299,-.6063;1.8937,2.3433,-1.3091;-3.1131,.8438,.2679;1.7532,1.8963,.1901;3.483,-1.0031,.0607;2.6714,-1.2191,-.4185;-3.2875,-.4926,1.3678;-3.3747,-1.2385,.7662;2.4616,1.1106,1.4298;2.9546,.3714,1.0122; 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0.000000 1.394497 0.000000 1.372266 2.321000 0.000000 1.433065 2.309800 2.294974 0.000000 1.518191 2.343139 2.344203 2.387495 0.000000 2.149528 2.600114 3.256255 2.679375 1.022769 0.000000 2.129380 3.244185 2.578362 2.681282 1.012171 1.663410 0.000000 2.718961 3.961096 2.673516 1.920794 3.338982 3.890434 3.019990 0.000000 4.449575 3.342648 5.448706 4.385396 5.272713 4.976662 6.164100 6.220769 0.000000 3.093674 3.283527 4.289293 2.095190 3.499239 3.104298 3.905570 3.556083 3.715459 0.000000 3.386333 4.675408 3.429779 3.542910 2.585038 3.107282 1.578870 2.958826 7.537606 4.796428 0.000000 4.143067 5.384222 4.343229 4.126649 3.207511 3.480613 2.233987 3.526014 8.046150 5.040833 0.961866 0.000000 3.422713 3.539708 4.675809 3.545364 2.544821 1.525811 3.016227 4.889765 4.888553 2.964227 4.188932 4.267064 0.000000 4.011318 3.838620 5.260974 4.303649 3.148144 2.156684 3.738015 5.769218 4.851794 3.629775 4.992865 5.081884 0.962116 0.000000 3.321605 4.699812 3.216867 3.202094 2.958657 3.552283 2.074077 2.152615 7.468692 4.619472 0.987337 1.571045 4.643656 5.512976 0.000000 3.421058 3.457469 4.758495 3.205258 2.952416 2.042219 3.456814 4.683935 4.276352 2.118516 4.579569 4.675653 0.997916 1.577979 4.844998 0.000000 3.818888 2.780853 4.957405 3.791178 4.464460 4.078843 5.356257 5.689792 0.961314 3.036566 6.750149 7.215876 3.928283 3.905050 6.752045 3.339896 0.000000 3.003361 1.848292 4.069133 3.220045 3.764038 3.551848 4.687693 5.110441 1.549586 3.030089 6.118363 6.675644 3.754512 3.818858 6.121582 3.324173 0.970823 0.000000 3.420656 4.746803 3.132277 2.833191 3.797465 4.418043 3.243776 0.971027 7.174922 4.415520 2.701220 3.216300 5.466683 6.367427 1.740189 5.370215 6.622790 6.019070 0.000000 3.620230 4.897655 2.964950 3.264987 4.171093 4.933836 3.676755 1.531907 7.457543 5.074217 3.192170 3.842646 6.124393 6.979664 2.283869 6.061977 6.978710 6.294244 0.963365 0.000000 3.671166 3.609284 4.970127 2.926135 3.857107 3.233203 4.357279 4.470145 3.501834 0.966986 5.354676 5.520138 2.652235 3.138413 5.317059 1.671451 2.752338 2.985027 5.302085 5.980184 0.000000 3.705455 3.285160 4.999557 3.154799 4.097992 3.528228 4.768579 4.904249 2.539868 1.531688 5.934253 6.211567 3.047673 3.319691 5.898125 2.148892 1.819270 2.222602 5.802578 6.371709 0.978469 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:-.2592,-.821,-.5325;.9857,-1.2577,-.9844;-1.2941,-1.6684,-.8392;-.2082,-.6112,.8842;-.5281,.5184,-1.1947;.1978,1.2197,-1.0294;-1.4337,.9035,-.9578;-2.0109,-.6885,1.5428;4.0208,-1.6472,.3607;1.3337,.4983,1.7681;-2.846,1.3615,-.4207;-2.9955,2.2621,-.1179;1.242,2.2537,-.6187;1.9599,2.4471,-1.2294;-3.0498,.7584,.334;1.6545,1.9121,.2233;3.4999,-.8704,.1387;2.7152,-1.1882,-.3363;-2.9625,-.495,1.538;-3.3771,-1.3122,1.2405;2.115,1.0314,1.5672;2.7661,.379,1.239; 1.1458682 0.5841877 0.5238619 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= 1.85D-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 1.10223449e-01 4.64453264e-01 4.89377591e-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 0.001362606 -0.000760175 0.003616338 -0.000133597 -0.009029378 -0.000195542 0.004362751 0.007979577 0.000292936 -0.007949262 0.002973891 -0.004307728 -0.000842178 0.000624645 0.002571681 0.003160904 0.002094046 -0.001536206 0.001069197 -0.003504453 -0.001609487 -0.001383796 -0.003904057 -0.002845976 0.001355478 -0.001589186 -0.003311697 0.001151752 0.003286190 -0.002585813 0.001429046 -0.000128892 0.001219903 -0.002797925 0.001441826 0.001617262 -0.000827491 0.000608202 0.000956147 -0.000593699 -0.002448810 0.002258077 -0.000503177 0.002041822 -0.001569130 -0.001039075 -0.001069805 -0.000249563 -0.003446412 -0.001205309 0.001497624 0.004219075 0.003673302 0.001778355 -0.001270107 0.001447399 0.002568445 0.004160118 -0.000657372 -0.000790565 -0.001930172 -0.000572466 0.001827179 0.000445963 -0.001300998 -0.001202235 0.009029378 0.002748084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548933846898 -783.548934868267 -0.000001021369 -783.548934855087 0.000000013180 -783.548934889831 -0.000000034744 -783.548934890210 -0.000000000379 -783.548934890225 -0.000000000015 -783.548934890 6 7.811814406786e+02 -3.224126041830e+03 9.769528710184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT23109.400S Wed Oct 12 23:05:08 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 0.862151 -0.381127 -0.354594 -0.380799 -0.848323 0.530670 0.532857 0.267517 0.278057 0.263038 -0.669372 0.275021 -0.715405 0.283628 0.394713 0.433776 -0.615501 0.316680 -0.503529 0.262891 -0.631124 0.398774 -0.00000 -24.66517 -24.66238 -24.65052 -19.18346 -19.15510 -19.15261 -19.15146 -19.14564 -19.13205 -6.88158 -1.21861 -1.17732 -1.17122 -1.08433 -1.04970 -1.04328 -1.03605 -1.03380 -1.01736 -0.60881 -0.60627 -0.56989 -0.56525 -0.56435 -0.56113 -0.54892 -0.53486 -0.51981 -0.51002 -0.46014 -0.44937 -0.43632 -0.42944 -0.42252 -0.41878 -0.41633 -0.40172 -0.39837 -0.38932 -0.38572 -0.38071 -0.35424 -0.35231 -0.34387 -0.33872 -0.32742 -0.01858 0.00047 0.01436 0.03651 0.03786 0.06312 0.07859 0.08862 0.09455 0.10900 0.12028 0.12794 0.13466 0.13722 0.14426 0.15624 0.15846 0.16095 0.16899 0.17224 0.17753 0.18493 0.18983 0.20205 0.20526 0.21548 0.21950 0.22515 0.23183 0.24275 0.24864 0.25462 0.26143 0.26755 0.27803 0.28137 0.28454 0.29052 0.29428 0.30223 0.30813 0.31918 0.33505 0.33996 0.34937 0.36223 0.37237 0.38033 0.39546 0.39702 0.42708 0.44493 0.46302 0.47469 0.48107 0.49424 0.49516 0.50319 0.52877 0.53846 0.54530 0.54801 0.55569 0.56705 0.57124 0.59442 0.61635 0.62362 0.63710 0.64843 0.66623 0.74834 0.90942 0.92767 0.93077 0.95497 0.95906 0.96945 0.97482 0.98214 0.99205 1.00204 1.00877 1.02420 1.02957 1.04773 1.06379 1.07544 1.08009 1.09533 1.09998 1.15155 1.20181 1.21419 1.23174 1.25804 1.27237 1.27719 1.29391 1.31013 1.32703 1.33594 1.34916 1.35776 1.36269 1.37819 1.38814 1.39511 1.40112 1.41579 1.42028 1.43632 1.44388 1.45409 1.45821 1.46834 1.48671 1.52473 1.54095 1.55395 1.58883 1.60607 1.60758 1.62644 1.66027 1.67714 1.69356 1.71132 1.73018 1.74847 1.77417 1.80462 1.84089 1.95365 1.98975 1.99249 1.99733 2.01613 2.02356 2.02462 2.08517 2.11500 2.16577 2.22327 2.24992 2.26227 2.28775 2.31429 2.32144 2.37331 2.37757 2.39863 2.45131 2.48708 2.54775 2.57233 2.65017 2.66029 2.66747 2.69873 2.71165 2.75639 2.79503 2.83433 3.07247 3.07313 3.09644 3.10361 3.11330 3.13062 3.14810 3.16325 3.19106 3.20575 3.22586 3.26774 3.27386 3.28655 3.30271 3.30457 3.33164 3.42955 3.62384 3.65284 3.68834 3.70202 3.71024 3.74882 3.77424 3.78834 3.80020 3.80798 3.82184 3.83882 3.85711 3.86374 3.87860 3.88623 3.89481 3.91190 3.91435 3.94466 3.97538 4.07174 4.23697 4.25755 4.37644 4.63424 4.66073 4.94988 4.96083 4.97743 4.98782 5.00800 5.07852 5.31243 5.34824 5.36783 5.37248 5.40995 5.49856 5.59906 5.62031 5.63148 5.63681 5.64687 5.75405 6.30677 6.33045 6.34448 6.39552 6.42371 6.45795 6.55619 6.58526 6.66941 14.54155 49.84323 49.86048 49.87260 49.88778 49.92691 49.94287 66.81833 66.82243 66.84581 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 0.847026 -0.369983 -0.319542 -0.408226 -0.786757 0.519124 0.511071 0.280071 0.289958 0.271103 -0.660718 0.276182 -0.694749 0.282843 0.394478 0.406200 -0.621746 0.308038 -0.542433 0.259145 -0.602318 0.361232 -0.00000 1.56229513e-01 2.79178685e-01 9.28712073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3971 0.7096 0.2361 0.8467 -52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806 5.8262 2.8703 -8.6965 -6.6846 -4.7279 -7.9806 9.3972 -2.2852 -10.8246 -1.8893 -23.5024 1.5428 9.1642 -1.6741 -0.5781 -12.2723 -1436.2212 -586.5915 -441.8520 -77.0556 -6.0194 -59.2153 -31.0125 -2.9907 -19.3548 -212.4127 -383.6419 -168.0747 -50.9807 -40.0495 2.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5489349 9.176E-9 1.733E-5 -8.911779,5.5627233,3.3490558,-2.0560078,-5.9485367,2.1018805 C01 [X(B1F3H12O6)] -0.3033677 -0.1136633 0.0776026 -0.000025126 -0.000008179 0.000002006 -0.000029228 0.000015969 0.000008887 0.000013162 0.000003781 -0.000006822 0.000014733 -0.000011615 0.000011603 0.000002482 0.000036983 0.000004707 -0.000016738 -0.000024842 0.000009182 0.000013991 -0.000043889 -0.000008565 0.000002656 0.000018549 -0.000012570 0.000001989 -0.000005280 0.000017793 -0.000011010 -0.000010364 -0.000004192 -0.000022954 0.000036933 -0.000039941 0.000015137 -0.000011671 0.000001452 0.000011319 0.000013650 -0.000031142 0.000006581 0.000004576 -0.000001106 0.000005213 0.000001605 0.000041504 -0.000013414 -0.000008631 0.000022687 0.000010406 0.000019321 -0.000033288 0.000005912 -0.000023093 0.000006096 -0.000003815 -0.000019595 0.000003302 0.000002522 -0.000003364 -0.000002745 0.000026404 0.000012783 -0.000001960 -0.000010221 0.000006372 0.000013112 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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1956,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF34 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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1955,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; Optimization 6Agua-BF3 CONF34 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/CONF34/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 13 13 15 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.3945 1.3723 1.4331 1.5182 1.8483 1.0228 1.0122 1.5258 1.5789 0.971 0.9613 0.967 0.9619 0.9873 0.9621 0.9979 1.7402 1.6715 0.9708 1.8193 0.9634 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 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 22 22 17 15 20 20 16 22 22 114.0431 109.5413 107.0397 109.7664 108.2848 107.9573 135.2256 114.1289 113.0814 109.6546 121.1838 105.5181 107.4055 118.4239 106.1436 107.2215 106.6432 129.3346 101.2266 160.1009 101.3068 104.7322 112.0685 103.5853 103.8692 105.3631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 16 22 6 7 15 16 22 13 11 19 21 21 13 11 19 21 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0095 163.4904 166.593 159.8948 186.4213 180.3015 178.5079 180.7145 188.1708 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 12 12 6 6 14 14 9 22 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 21 21 21 21 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 10 16 10 16 -143.6559 -20.2001 96.6049 -56.1347 177.6014 -179.5058 54.2303 61.711 -64.5529 -30.2741 133.0968 12.8076 6.7293 -113.5599 99.2401 -21.1868 -135.3401 104.233 18.3438 -90.0901 -109.099 142.4671 -24.2147 82.7866 -149.0598 -42.0585 152.1293 14.923 -77.5159 178.0407 41.3665 -63.0769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00062 0.00072 0.00101 0.00265 0.00333 0.00403 0.00504 0.00609 0.00816 0.00871 0.00933 0.01236 0.01449 0.01552 0.01651 0.01813 0.01852 0.01913 0.01994 0.02178 0.02533 0.02732 0.03005 0.03048 0.03243 0.03413 0.03655 0.04256 0.05169 0.05945 0.06561 0.06688 0.07203 0.07356 0.07818 0.08117 0.09299 0.09828 0.11069 0.12771 0.15938 0.19390 0.24137 0.26046 0.30100 0.36140 0.37413 0.40543 0.41426 0.45361 0.47117 0.49916 0.50136 0.52001 0.53607 0.53989 0.54068 0.54289 0.80992 Angle between quadratic step and forces= 71.72 degrees. 1 2 3 0.00263917 0.00000751 0.00000000 0.00000419 0.00000131 0.00000131 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 2.63522 2.59321 2.70810 2.86897 3.49277 1.93275 1.91273 2.88337 2.98363 1.83497 1.81662 1.82734 1.81766 1.86580 1.81814 1.88579 3.28848 3.15858 1.83459 3.43792 1.82050 1.84904 1.99043 1.91186 1.86820 1.91578 1.88993 1.88421 2.36013 1.99192 1.97364 1.91383 2.11506 1.84164 1.87458 2.06689 1.85255 1.87137 1.86127 2.25732 1.76674 2.79429 1.76814 1.82792 1.95596 1.80790 1.81286 1.83893 3.12605 3.00213 2.85345 2.90760 2.79069 3.25366 3.14685 3.11555 3.15406 3.28420 -2.50727 -0.35256 1.68607 -0.97974 3.09973 -3.13297 0.94650 1.07706 -1.12666 -0.52838 2.32298 0.22354 0.11745 -1.98199 1.73207 -0.36978 -2.36213 1.81921 0.32016 -1.57237 -1.90414 2.48652 -0.42263 1.44490 -2.60158 -0.73406 2.65516 0.26046 -1.35291 3.10740 0.72198 -1.10090 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00014 -0.00005 0.00085 0.00027 -0.00031 -0.00107 0.00119 -0.00005 -0.00005 -0.00002 -0.00004 -0.00015 -0.00000 -0.00001 0.00077 -0.00016 -0.00008 0.00046 0.00002 -0.00007 -0.00001 0.00003 -0.00027 -0.00001 0.00017 0.00009 0.00198 -0.00046 0.00022 0.00047 0.00028 0.00026 0.00018 -0.00080 0.00029 0.00005 0.00025 0.00314 0.00021 -0.00279 0.00044 -0.00019 -0.00051 0.00022 -0.00001 0.00169 -0.00102 0.00004 -0.00077 -0.00024 -0.00033 -0.00042 0.00037 0.00025 0.00088 -0.00140 0.00633 0.00633 0.00631 0.00146 0.00102 0.00154 0.00110 0.00141 0.00097 -0.00593 -0.00061 -0.00135 -0.00064 -0.00138 -0.00055 -0.00006 -0.00009 0.00040 0.00201 0.00228 0.00153 0.00179 0.00034 0.00082 0.00103 0.00151 0.00231 -0.00179 0.00048 -0.00006 0.00272 0.00219 -0.00004 0.00009 -0.00014 -0.00005 0.00085 0.00027 -0.00031 -0.00107 0.00119 -0.00005 -0.00005 -0.00002 -0.00004 -0.00015 -0.00000 -0.00001 0.00077 -0.00016 -0.00007 0.00046 0.00002 -0.00007 -0.00001 0.00003 -0.00027 -0.00001 0.00017 0.00009 0.00197 -0.00046 0.00022 0.00047 0.00028 0.00026 0.00018 -0.00081 0.00029 0.00005 0.00025 0.00314 0.00021 -0.00279 0.00044 -0.00019 -0.00051 0.00023 -0.00002 0.00169 -0.00102 0.00004 -0.00077 -0.00024 -0.00033 -0.00042 0.00037 0.00025 0.00088 -0.00140 0.00633 0.00634 0.00631 0.00146 0.00102 0.00154 0.00110 0.00141 0.00097 -0.00593 -0.00061 -0.00135 -0.00064 -0.00138 -0.00055 -0.00006 -0.00009 0.00040 0.00201 0.00228 0.00153 0.00179 0.00034 0.00082 0.00103 0.00151 0.00231 -0.00179 0.00048 -0.00006 0.00272 0.00218 2.63518 2.59330 2.70796 2.86891 3.49362 1.93303 1.91241 2.88230 2.98482 1.83492 1.81657 1.82732 1.81762 1.86565 1.81813 1.88578 3.28925 3.15843 1.83451 3.43838 1.82051 1.84897 1.99042 1.91189 1.86793 1.91577 1.89009 1.88430 2.36211 1.99146 1.97386 1.91430 2.11534 1.84190 1.87476 2.06608 1.85285 1.87142 1.86152 2.26046 1.76694 2.79150 1.76858 1.82773 1.95545 1.80813 1.81284 1.84062 3.12503 3.00217 2.85268 2.90736 2.79036 3.25324 3.14723 3.11580 3.15494 3.28280 -2.50094 -0.34622 1.69238 -0.97827 3.10075 -3.13143 0.94759 1.07847 -1.12569 -0.53431 2.32237 0.22218 0.11681 -1.98337 1.73152 -0.36984 -2.36222 1.81961 0.32217 -1.57009 -1.90261 2.48831 -0.42229 1.44572 -2.60055 -0.73255 2.65746 0.25866 -1.35243 3.10734 0.72470 -1.09872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000011 0.009226 0.002640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.585205e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 682.4645991961 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) -0.0218039535 0.000000 1.394497 0.000000 1.372266 2.321000 0.000000 1.433065 2.309800 2.294974 0.000000 1.518191 2.343139 2.344203 2.387495 0.000000 2.149528 2.600114 3.256255 2.679375 1.022769 0.000000 2.129380 3.244185 2.578362 2.681282 1.012171 1.663410 0.000000 2.718961 3.961096 2.673516 1.920794 3.338982 3.890434 3.019990 0.000000 4.449575 3.342648 5.448706 4.385396 5.272713 4.976662 6.164100 6.220769 0.000000 3.093674 3.283527 4.289293 2.095190 3.499239 3.104298 3.905570 3.556083 3.715459 0.000000 3.386333 4.675408 3.429779 3.542910 2.585038 3.107282 1.578870 2.958826 7.537606 4.796428 0.000000 4.143067 5.384222 4.343229 4.126649 3.207511 3.480613 2.233987 3.526014 8.046150 5.040833 0.961866 0.000000 3.422713 3.539708 4.675809 3.545364 2.544821 1.525811 3.016227 4.889765 4.888553 2.964227 4.188932 4.267064 0.000000 4.011318 3.838620 5.260974 4.303649 3.148144 2.156684 3.738015 5.769218 4.851794 3.629775 4.992865 5.081884 0.962116 0.000000 3.321605 4.699812 3.216867 3.202094 2.958657 3.552283 2.074077 2.152615 7.468692 4.619472 0.987337 1.571045 4.643656 5.512976 0.000000 3.421058 3.457469 4.758495 3.205258 2.952416 2.042219 3.456814 4.683935 4.276352 2.118516 4.579569 4.675653 0.997916 1.577979 4.844998 0.000000 3.818888 2.780853 4.957405 3.791178 4.464460 4.078843 5.356257 5.689792 0.961314 3.036566 6.750149 7.215876 3.928283 3.905050 6.752045 3.339896 0.000000 3.003361 1.848292 4.069133 3.220045 3.764038 3.551848 4.687693 5.110441 1.549586 3.030089 6.118363 6.675644 3.754512 3.818858 6.121582 3.324173 0.970823 0.000000 3.420656 4.746803 3.132277 2.833191 3.797465 4.418043 3.243776 0.971027 7.174922 4.415520 2.701220 3.216300 5.466683 6.367427 1.740189 5.370215 6.622790 6.019070 0.000000 3.620230 4.897655 2.964950 3.264987 4.171093 4.933836 3.676755 1.531907 7.457543 5.074217 3.192170 3.842646 6.124393 6.979664 2.283869 6.061977 6.978710 6.294244 0.963365 0.000000 3.671166 3.609284 4.970127 2.926135 3.857107 3.233203 4.357279 4.470145 3.501834 0.966986 5.354676 5.520138 2.652235 3.138413 5.317059 1.671451 2.752338 2.985027 5.302085 5.980184 0.000000 3.705455 3.285160 4.999557 3.154799 4.097992 3.528228 4.768579 4.904249 2.539868 1.531688 5.934253 6.211567 3.047673 3.319691 5.898125 2.148892 1.819270 2.222602 5.802578 6.371709 0.978469 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:-.2592,-.821,-.5325;.9857,-1.2577,-.9844;-1.2941,-1.6684,-.8392;-.2082,-.6112,.8842;-.5281,.5184,-1.1947;.1978,1.2197,-1.0294;-1.4337,.9035,-.9578;-2.0109,-.6885,1.5428;4.0208,-1.6472,.3607;1.3337,.4983,1.7681;-2.846,1.3615,-.4207;-2.9955,2.2621,-.1179;1.242,2.2537,-.6187;1.9599,2.4471,-1.2294;-3.0498,.7584,.334;1.6545,1.9121,.2233;3.4999,-.8704,.1387;2.7152,-1.1882,-.3363;-2.9625,-.495,1.538;-3.3771,-1.3122,1.2405;2.115,1.0314,1.5672;2.7661,.379,1.239; 1.1458682 0.5841877 0.5238619 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= 1.85D-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 -783.548934890232 -783.548934890 1 7.811814367578e+02 -3.224126041570e+03 9.769528746798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 1887436800 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= 3.10D+01 9.90D-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= 2.22D+00 2.30D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.26D-02 2.06D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.51D-05 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.34D-07 3.25D-05. 42 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.51D-10 9.46D-07. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.11D-13 3.57D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.21D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 378 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.727 -0.549 65.094 -0.819 -1.775 60.038 81.669 0.299 77.238 -0.796 -0.974 72.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5840.600S Wed Oct 12 23:17:21 2022 -24.66517 -24.66238 -24.65052 -19.18346 -19.15510 -19.15261 -19.15146 -19.14564 -19.13205 -6.88158 -1.21861 -1.17732 -1.17122 -1.08433 -1.04970 -1.04328 -1.03605 -1.03380 -1.01736 -0.60881 -0.60627 -0.56989 -0.56525 -0.56435 -0.56113 -0.54892 -0.53486 -0.51981 -0.51002 -0.46014 -0.44937 -0.43632 -0.42944 -0.42252 -0.41878 -0.41633 -0.40172 -0.39837 -0.38932 -0.38572 -0.38071 -0.35424 -0.35231 -0.34387 -0.33872 -0.32742 -0.01858 0.00047 0.01436 0.03651 0.03786 0.06312 0.07859 0.08862 0.09455 0.10900 0.12028 0.12794 0.13466 0.13722 0.14426 0.15624 0.15846 0.16095 0.16899 0.17224 0.17753 0.18493 0.18983 0.20205 0.20526 0.21548 0.21950 0.22515 0.23183 0.24275 0.24864 0.25462 0.26143 0.26755 0.27803 0.28137 0.28454 0.29052 0.29428 0.30223 0.30813 0.31918 0.33505 0.33996 0.34937 0.36223 0.37237 0.38033 0.39546 0.39702 0.42708 0.44493 0.46302 0.47469 0.48107 0.49424 0.49516 0.50319 0.52877 0.53846 0.54530 0.54801 0.55569 0.56705 0.57124 0.59442 0.61635 0.62362 0.63710 0.64843 0.66623 0.74834 0.90942 0.92767 0.93077 0.95497 0.95906 0.96945 0.97482 0.98214 0.99205 1.00204 1.00877 1.02420 1.02957 1.04773 1.06379 1.07544 1.08009 1.09533 1.09998 1.15155 1.20181 1.21419 1.23174 1.25804 1.27237 1.27719 1.29391 1.31013 1.32703 1.33594 1.34916 1.35776 1.36269 1.37819 1.38814 1.39511 1.40112 1.41579 1.42028 1.43632 1.44388 1.45409 1.45821 1.46834 1.48671 1.52473 1.54095 1.55395 1.58883 1.60607 1.60758 1.62644 1.66027 1.67714 1.69356 1.71132 1.73018 1.74847 1.77417 1.80462 1.84089 1.95365 1.98975 1.99249 1.99733 2.01613 2.02356 2.02462 2.08517 2.11500 2.16577 2.22327 2.24992 2.26227 2.28775 2.31429 2.32144 2.37331 2.37757 2.39863 2.45131 2.48708 2.54775 2.57233 2.65017 2.66029 2.66747 2.69873 2.71165 2.75639 2.79503 2.83433 3.07247 3.07313 3.09644 3.10361 3.11330 3.13062 3.14810 3.16325 3.19106 3.20575 3.22586 3.26774 3.27386 3.28655 3.30271 3.30457 3.33164 3.42955 3.62384 3.65284 3.68834 3.70202 3.71024 3.74882 3.77424 3.78834 3.80020 3.80798 3.82184 3.83882 3.85711 3.86374 3.87860 3.88623 3.89481 3.91190 3.91435 3.94466 3.97538 4.07174 4.23697 4.25755 4.37644 4.63424 4.66073 4.94988 4.96083 4.97743 4.98782 5.00800 5.07852 5.31243 5.34824 5.36783 5.37248 5.40995 5.49856 5.59906 5.62031 5.63148 5.63681 5.64687 5.75405 6.30677 6.33045 6.34448 6.39552 6.42371 6.45795 6.55619 6.58526 6.66941 14.54155 49.84323 49.86048 49.87260 49.88778 49.92691 49.94287 66.81833 66.82243 66.84581 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 0.847026 -0.369983 -0.319542 -0.408226 -0.786757 0.519124 0.511071 0.280071 0.289958 0.271103 -0.660718 0.276182 -0.694749 0.282843 0.394478 0.406200 -0.621745 0.308038 -0.542433 0.259145 -0.602318 0.361232 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 0.847026 -0.369983 -0.319542 -0.408226 0.243438 0.009942 -0.005705 -0.023750 -0.003217 0.030016 0.00000 1.56229854e-01 2.79179014e-01 9.28714476e-02 7.27268575e+01 -5.49272203e-01 6.50938683e+01 -8.19208779e-01 -1.77484348e+00 6.00376707e+01 -4.7699 -2.9967 -0.0013 -0.0013 -0.0010 6.0477 27.6922 33.2203 37.8197 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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0.000006577 0.000004592 -0.000001112 0.000005211 0.000001597 0.000041520 -0.000013412 -0.000008629 0.000022722 0.000010437 0.000019348 -0.000033305 0.000005889 -0.000023138 0.000006080 -0.000003833 -0.000019644 0.000003299 0.000002543 -0.000003364 -0.000002753 0.000026370 0.000012787 -0.000001974 -0.000010201 0.000006349 0.000013113 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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1956,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; Gaussian 16 12-Oct-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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1955,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; 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 CONF34 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 46 682.4645991961 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) -0.0218039535 0.000000 1.394497 0.000000 1.372266 2.321000 0.000000 1.433065 2.309800 2.294974 0.000000 1.518191 2.343139 2.344203 2.387495 0.000000 2.149528 2.600114 3.256255 2.679375 1.022769 0.000000 2.129380 3.244185 2.578362 2.681282 1.012171 1.663410 0.000000 2.718961 3.961096 2.673516 1.920794 3.338982 3.890434 3.019990 0.000000 4.449575 3.342648 5.448706 4.385396 5.272713 4.976662 6.164100 6.220769 0.000000 3.093674 3.283527 4.289293 2.095190 3.499239 3.104298 3.905570 3.556083 3.715459 0.000000 3.386333 4.675408 3.429779 3.542910 2.585038 3.107282 1.578870 2.958826 7.537606 4.796428 0.000000 4.143067 5.384222 4.343229 4.126649 3.207511 3.480613 2.233987 3.526014 8.046150 5.040833 0.961866 0.000000 3.422713 3.539708 4.675809 3.545364 2.544821 1.525811 3.016227 4.889765 4.888553 2.964227 4.188932 4.267064 0.000000 4.011318 3.838620 5.260974 4.303649 3.148144 2.156684 3.738015 5.769218 4.851794 3.629775 4.992865 5.081884 0.962116 0.000000 3.321605 4.699812 3.216867 3.202094 2.958657 3.552283 2.074077 2.152615 7.468692 4.619472 0.987337 1.571045 4.643656 5.512976 0.000000 3.421058 3.457469 4.758495 3.205258 2.952416 2.042219 3.456814 4.683935 4.276352 2.118516 4.579569 4.675653 0.997916 1.577979 4.844998 0.000000 3.818888 2.780853 4.957405 3.791178 4.464460 4.078843 5.356257 5.689792 0.961314 3.036566 6.750149 7.215876 3.928283 3.905050 6.752045 3.339896 0.000000 3.003361 1.848292 4.069133 3.220045 3.764038 3.551848 4.687693 5.110441 1.549586 3.030089 6.118363 6.675644 3.754512 3.818858 6.121582 3.324173 0.970823 0.000000 3.420656 4.746803 3.132277 2.833191 3.797465 4.418043 3.243776 0.971027 7.174922 4.415520 2.701220 3.216300 5.466683 6.367427 1.740189 5.370215 6.622790 6.019070 0.000000 3.620230 4.897655 2.964950 3.264987 4.171093 4.933836 3.676755 1.531907 7.457543 5.074217 3.192170 3.842646 6.124393 6.979664 2.283869 6.061977 6.978710 6.294244 0.963365 0.000000 3.671166 3.609284 4.970127 2.926135 3.857107 3.233203 4.357279 4.470145 3.501834 0.966986 5.354676 5.520138 2.652235 3.138413 5.317059 1.671451 2.752338 2.985027 5.302085 5.980184 0.000000 3.705455 3.285160 4.999557 3.154799 4.097992 3.528228 4.768579 4.904249 2.539868 1.531688 5.934253 6.211567 3.047673 3.319691 5.898125 2.148892 1.819270 2.222602 5.802578 6.371709 0.978469 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:-.2592,-.821,-.5325;.9857,-1.2577,-.9844;-1.2941,-1.6684,-.8392;-.2082,-.6112,.8842;-.5281,.5184,-1.1947;.1978,1.2197,-1.0294;-1.4337,.9035,-.9578;-2.0109,-.6885,1.5428;4.0208,-1.6472,.3607;1.3337,.4983,1.7681;-2.846,1.3615,-.4207;-2.9955,2.2621,-.1179;1.242,2.2537,-.6187;1.9599,2.4471,-1.2294;-3.0498,.7584,.334;1.6545,1.9121,.2233;3.4999,-.8704,.1387;2.7152,-1.1882,-.3363;-2.9625,-.495,1.538;-3.3771,-1.3122,1.2405;2.115,1.0314,1.5672;2.7661,.379,1.239; 1.1458682 0.5841877 0.5238619 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= 1.85D-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 -783.548934890220 -783.548934890 1 7.811814431790e+02 -3.224126044111e+03 9.769528707991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT76.200S Wed Oct 12 23:17:31 2022 -24.66517 -24.66238 -24.65052 -19.18346 -19.15510 -19.15261 -19.15146 -19.14564 -19.13205 -6.88158 -1.21861 -1.17732 -1.17122 -1.08433 -1.04970 -1.04328 -1.03605 -1.03381 -1.01736 -0.60881 -0.60627 -0.56989 -0.56525 -0.56435 -0.56113 -0.54892 -0.53486 -0.51981 -0.51002 -0.46014 -0.44937 -0.43632 -0.42944 -0.42252 -0.41878 -0.41633 -0.40172 -0.39837 -0.38932 -0.38572 -0.38071 -0.35424 -0.35231 -0.34387 -0.33872 -0.32742 -0.01858 0.00047 0.01436 0.03651 0.03786 0.06312 0.07859 0.08862 0.09455 0.10900 0.12028 0.12794 0.13466 0.13722 0.14426 0.15624 0.15846 0.16095 0.16899 0.17224 0.17753 0.18493 0.18983 0.20205 0.20526 0.21548 0.21950 0.22515 0.23183 0.24275 0.24864 0.25462 0.26143 0.26755 0.27803 0.28137 0.28454 0.29052 0.29428 0.30223 0.30813 0.31918 0.33505 0.33996 0.34937 0.36223 0.37237 0.38033 0.39546 0.39702 0.42708 0.44493 0.46302 0.47469 0.48107 0.49424 0.49516 0.50319 0.52877 0.53846 0.54530 0.54801 0.55569 0.56705 0.57124 0.59442 0.61635 0.62362 0.63710 0.64843 0.66623 0.74834 0.90942 0.92767 0.93077 0.95497 0.95906 0.96945 0.97482 0.98214 0.99205 1.00204 1.00877 1.02420 1.02957 1.04773 1.06379 1.07544 1.08009 1.09533 1.09998 1.15155 1.20181 1.21419 1.23174 1.25804 1.27237 1.27719 1.29391 1.31013 1.32703 1.33594 1.34916 1.35776 1.36269 1.37819 1.38814 1.39511 1.40112 1.41579 1.42028 1.43632 1.44388 1.45409 1.45821 1.46834 1.48671 1.52473 1.54095 1.55395 1.58883 1.60607 1.60758 1.62644 1.66027 1.67714 1.69356 1.71132 1.73018 1.74847 1.77417 1.80462 1.84089 1.95365 1.98975 1.99249 1.99733 2.01613 2.02356 2.02462 2.08517 2.11500 2.16577 2.22327 2.24992 2.26227 2.28775 2.31429 2.32144 2.37331 2.37757 2.39863 2.45131 2.48708 2.54775 2.57233 2.65017 2.66029 2.66747 2.69873 2.71165 2.75639 2.79503 2.83433 3.07247 3.07313 3.09644 3.10361 3.11330 3.13062 3.14810 3.16325 3.19106 3.20575 3.22586 3.26774 3.27386 3.28655 3.30271 3.30457 3.33164 3.42955 3.62384 3.65284 3.68834 3.70202 3.71024 3.74882 3.77424 3.78834 3.80020 3.80798 3.82184 3.83882 3.85711 3.86374 3.87860 3.88623 3.89481 3.91190 3.91435 3.94466 3.97538 4.07174 4.23697 4.25755 4.37644 4.63424 4.66073 4.94988 4.96083 4.97743 4.98782 5.00800 5.07852 5.31243 5.34824 5.36783 5.37248 5.40995 5.49856 5.59906 5.62031 5.63148 5.63681 5.64687 5.75405 6.30677 6.33045 6.34448 6.39552 6.42371 6.45795 6.55619 6.58526 6.66941 14.54155 49.84323 49.86048 49.87260 49.88778 49.92691 49.94287 66.81833 66.82243 66.84581 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 0.847026 -0.369983 -0.319542 -0.408226 -0.786757 0.519124 0.511071 0.280071 0.289959 0.271102 -0.660718 0.276182 -0.694749 0.282843 0.394478 0.406200 -0.621746 0.308038 -0.542433 0.259146 -0.602318 0.361231 0.00000 0.3971 0.7096 0.2361 0.8467 -52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806 5.8262 2.8703 -8.6965 -6.6846 -4.7279 -7.9806 9.3972 -2.2852 -10.8246 -1.8893 -23.5024 1.5428 9.1642 -1.6741 -0.5781 -12.2723 -1436.2212 -586.5914 -441.8520 -77.0556 -6.0194 -59.2153 -31.0125 -2.9907 -19.3548 -212.4127 -383.6419 -168.0747 -50.9807 -40.0495 2.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489349 RMSD=2.526e-09 Dipole=-0.3033676,-0.1136636,0.0776024 Quadrupole=-8.9117775,5.5627216,3.349056,-2.056009,-5.9485371,2.1018797 PG=C01 [X(B1F3H12O6)] 0 0.9608066585 -0.0011479404 -0.0242463218 0 1.3098003571 -1.3367158668 -0.2219407113 0 2.013671355 0.8729429125 -0.126986293 0 -0.0676755026 0.3678437361 -0.9514702866 0 0.387726 0.1061186363 1.3775303048 0 -0.4028550547 -0.518042149 1.5549041108 0 0.1376871221 1.0531711444 1.6326015913 0 -0.0300241546 2.2807228214 -1.1215465794 0 0.1620859138 -3.8615487927 -2.0877555329 0 -1.7769345293 -0.8153564312 -1.2127987064 0 -0.2442040014 2.5742775903 1.8148802281 0 -1.0883440101 2.8336123839 2.196140413 0 -1.6639508553 -1.364983 1.6978352238 0 -1.59327079 -2.2226662096 2.1280115501 0 -0.1944154855 2.9692356217 0.9113517079 0 -1.9966506663 -1.5258976434 0.7708760954 0 -0.1920739517 -3.403280113 -1.3204974229 0 0.5033103807 -2.8006119447 -1.0110966956 0 0.0228735116 3.1955501895 -0.8003214452 0 0.9173868053 3.4799936985 -1.0171393051 0 -2.2284153759 -1.6041407888 -0.8825782059 0 -1.6643442421 -2.3427111508 -1.1887470556 Gaussian 16 12-Oct-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=checkguess=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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1955,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; 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 CONF34 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 46 682.4645991961 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) -0.0218039535 0.000000 1.394497 0.000000 1.372266 2.321000 0.000000 1.433065 2.309800 2.294974 0.000000 1.518191 2.343139 2.344203 2.387495 0.000000 2.149528 2.600114 3.256255 2.679375 1.022769 0.000000 2.129380 3.244185 2.578362 2.681282 1.012171 1.663410 0.000000 2.718961 3.961096 2.673516 1.920794 3.338982 3.890434 3.019990 0.000000 4.449575 3.342648 5.448706 4.385396 5.272713 4.976662 6.164100 6.220769 0.000000 3.093674 3.283527 4.289293 2.095190 3.499239 3.104298 3.905570 3.556083 3.715459 0.000000 3.386333 4.675408 3.429779 3.542910 2.585038 3.107282 1.578870 2.958826 7.537606 4.796428 0.000000 4.143067 5.384222 4.343229 4.126649 3.207511 3.480613 2.233987 3.526014 8.046150 5.040833 0.961866 0.000000 3.422713 3.539708 4.675809 3.545364 2.544821 1.525811 3.016227 4.889765 4.888553 2.964227 4.188932 4.267064 0.000000 4.011318 3.838620 5.260974 4.303649 3.148144 2.156684 3.738015 5.769218 4.851794 3.629775 4.992865 5.081884 0.962116 0.000000 3.321605 4.699812 3.216867 3.202094 2.958657 3.552283 2.074077 2.152615 7.468692 4.619472 0.987337 1.571045 4.643656 5.512976 0.000000 3.421058 3.457469 4.758495 3.205258 2.952416 2.042219 3.456814 4.683935 4.276352 2.118516 4.579569 4.675653 0.997916 1.577979 4.844998 0.000000 3.818888 2.780853 4.957405 3.791178 4.464460 4.078843 5.356257 5.689792 0.961314 3.036566 6.750149 7.215876 3.928283 3.905050 6.752045 3.339896 0.000000 3.003361 1.848292 4.069133 3.220045 3.764038 3.551848 4.687693 5.110441 1.549586 3.030089 6.118363 6.675644 3.754512 3.818858 6.121582 3.324173 0.970823 0.000000 3.420656 4.746803 3.132277 2.833191 3.797465 4.418043 3.243776 0.971027 7.174922 4.415520 2.701220 3.216300 5.466683 6.367427 1.740189 5.370215 6.622790 6.019070 0.000000 3.620230 4.897655 2.964950 3.264987 4.171093 4.933836 3.676755 1.531907 7.457543 5.074217 3.192170 3.842646 6.124393 6.979664 2.283869 6.061977 6.978710 6.294244 0.963365 0.000000 3.671166 3.609284 4.970127 2.926135 3.857107 3.233203 4.357279 4.470145 3.501834 0.966986 5.354676 5.520138 2.652235 3.138413 5.317059 1.671451 2.752338 2.985027 5.302085 5.980184 0.000000 3.705455 3.285160 4.999557 3.154799 4.097992 3.528228 4.768579 4.904249 2.539868 1.531688 5.934253 6.211567 3.047673 3.319691 5.898125 2.148892 1.819270 2.222602 5.802578 6.371709 0.978469 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:-.2592,-.821,-.5325;.9857,-1.2577,-.9844;-1.2941,-1.6684,-.8392;-.2082,-.6112,.8842;-.5281,.5184,-1.1947;.1978,1.2197,-1.0294;-1.4337,.9035,-.9578;-2.0109,-.6885,1.5428;4.0208,-1.6472,.3607;1.3337,.4983,1.7681;-2.846,1.3615,-.4207;-2.9955,2.2621,-.1179;1.242,2.2537,-.6187;1.9599,2.4471,-1.2294;-3.0498,.7584,.334;1.6545,1.9121,.2233;3.4999,-.8704,.1387;2.7152,-1.1882,-.3363;-2.9625,-.495,1.538;-3.3771,-1.3122,1.2405;2.115,1.0314,1.5672;2.7661,.379,1.239; 1.1458682 0.5841877 0.5238619 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= 1.85D-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 -783.548934890220 -783.548934890 1 7.811814431790e+02 -3.224126044111e+03 9.769528707991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.5891 163.37 0.0398 0.000 46 47 0.67702 46 48 0.16602 -783.270040180 2 Singlet-A 7.8336 158.27 0.0404 0.000 45 47 0.57622 45 48 0.36455 45 49 0.13321 3 Singlet-A 7.9162 156.62 0.0595 0.000 44 47 0.63724 44 48 -0.27087 4 Singlet-A 8.1133 152.82 0.0559 0.000 42 47 -0.10678 42 48 0.11727 43 47 0.62939 43 48 -0.19305 44 49 -0.10303 5 Singlet-A 8.2095 151.03 0.0473 0.000 42 47 0.62078 42 48 0.12902 42 49 -0.14361 43 47 0.11143 43 48 0.12543 46 49 0.14446 6 Singlet-A 8.2668 149.98 0.0072 0.000 46 47 -0.16987 46 48 0.67536 7 Singlet-A 8.4416 146.87 0.0064 0.000 45 47 -0.39799 45 48 0.49584 45 49 0.21711 45 50 0.14755 8 Singlet-A 8.5883 144.36 0.0103 0.000 42 47 -0.16879 46 49 0.65168 9 Singlet-A 8.6813 142.82 0.0061 0.000 44 47 0.29533 44 48 0.59258 44 49 -0.17754 10 Singlet-A 8.8574 139.98 0.0059 0.000 41 47 -0.30857 42 47 -0.18941 43 47 0.16726 43 48 0.47608 43 50 -0.10461 44 49 0.19563 44 50 -0.10682 11 Singlet-A 8.8891 139.48 0.0031 0.000 45 48 -0.30585 45 49 0.59491 45 50 0.16114 12 Singlet-A 8.9178 139.03 0.0040 0.000 42 47 -0.10858 42 48 0.57078 42 49 -0.12263 42 50 -0.10700 43 47 -0.19038 44 49 -0.19398 13 Singlet-A 9.0237 137.40 0.0005 0.000 41 47 0.23648 42 48 0.21481 43 48 -0.19635 44 48 0.18792 44 49 0.52406 44 50 -0.16280 14 Singlet-A 9.0460 137.06 0.0100 0.000 41 47 0.55872 43 48 0.37972 44 49 -0.11107 15 Singlet-A 9.1291 135.81 0.0188 0.000 46 50 0.55000 46 51 0.36206 46 52 -0.13125 16 Singlet-A 9.1742 135.14 0.0018 0.000 39 47 0.10857 40 47 0.66894 43 49 0.12086 17 Singlet-A 9.1906 134.90 0.0074 0.000 40 47 -0.13229 42 50 0.10624 43 49 0.60695 43 50 -0.19602 18 Singlet-A 9.2450 134.11 0.0125 0.000 39 47 -0.33442 42 48 0.19028 42 49 0.48477 46 50 -0.12182 46 51 0.17214 19 Singlet-A 9.2645 133.83 0.0140 0.000 39 47 0.47240 39 48 0.11417 42 49 0.38307 46 50 0.17633 46 51 -0.11502 20 Singlet-A 9.3133 133.13 0.0036 0.000 39 47 0.29084 46 49 0.11109 46 50 -0.31957 46 51 0.51671 PT4902.200S Wed Oct 12 23:27:45 2022 -24.66517 -24.66238 -24.65052 -19.18346 -19.15510 -19.15261 -19.15146 -19.14564 -19.13205 -6.88158 -1.21861 -1.17732 -1.17122 -1.08433 -1.04970 -1.04328 -1.03605 -1.03381 -1.01736 -0.60881 -0.60627 -0.56989 -0.56525 -0.56435 -0.56113 -0.54892 -0.53486 -0.51981 -0.51002 -0.46014 -0.44937 -0.43632 -0.42944 -0.42252 -0.41878 -0.41633 -0.40172 -0.39837 -0.38932 -0.38572 -0.38071 -0.35424 -0.35231 -0.34387 -0.33872 -0.32742 -0.01858 0.00047 0.01436 0.03651 0.03786 0.06312 0.07859 0.08862 0.09455 0.10900 0.12028 0.12794 0.13466 0.13722 0.14426 0.15624 0.15846 0.16095 0.16899 0.17224 0.17753 0.18493 0.18983 0.20205 0.20526 0.21548 0.21950 0.22515 0.23183 0.24275 0.24864 0.25462 0.26143 0.26755 0.27803 0.28137 0.28454 0.29052 0.29428 0.30223 0.30813 0.31918 0.33505 0.33996 0.34937 0.36223 0.37237 0.38033 0.39546 0.39702 0.42708 0.44493 0.46302 0.47469 0.48107 0.49424 0.49516 0.50319 0.52877 0.53846 0.54530 0.54801 0.55569 0.56705 0.57124 0.59442 0.61635 0.62362 0.63710 0.64843 0.66623 0.74834 0.90942 0.92767 0.93077 0.95497 0.95906 0.96945 0.97482 0.98214 0.99205 1.00204 1.00877 1.02420 1.02957 1.04773 1.06379 1.07544 1.08009 1.09533 1.09998 1.15155 1.20181 1.21419 1.23174 1.25804 1.27237 1.27719 1.29391 1.31013 1.32703 1.33594 1.34916 1.35776 1.36269 1.37819 1.38814 1.39511 1.40112 1.41579 1.42028 1.43632 1.44388 1.45409 1.45821 1.46834 1.48671 1.52473 1.54095 1.55395 1.58883 1.60607 1.60758 1.62644 1.66027 1.67714 1.69356 1.71132 1.73018 1.74847 1.77417 1.80462 1.84089 1.95365 1.98975 1.99249 1.99733 2.01613 2.02356 2.02462 2.08517 2.11500 2.16577 2.22327 2.24992 2.26227 2.28775 2.31429 2.32144 2.37331 2.37757 2.39863 2.45131 2.48708 2.54775 2.57233 2.65017 2.66029 2.66747 2.69873 2.71165 2.75639 2.79503 2.83433 3.07247 3.07313 3.09644 3.10361 3.11330 3.13062 3.14810 3.16325 3.19106 3.20575 3.22586 3.26774 3.27386 3.28655 3.30271 3.30457 3.33164 3.42955 3.62384 3.65284 3.68834 3.70202 3.71024 3.74882 3.77424 3.78834 3.80020 3.80798 3.82184 3.83882 3.85711 3.86374 3.87860 3.88623 3.89481 3.91190 3.91435 3.94466 3.97538 4.07174 4.23697 4.25755 4.37644 4.63424 4.66073 4.94988 4.96083 4.97743 4.98782 5.00800 5.07852 5.31243 5.34824 5.36783 5.37248 5.40995 5.49856 5.59906 5.62031 5.63148 5.63681 5.64687 5.75405 6.30677 6.33045 6.34448 6.39552 6.42371 6.45795 6.55619 6.58526 6.66941 14.54155 49.84323 49.86048 49.87260 49.88778 49.92691 49.94287 66.81833 66.82243 66.84581 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 0.847026 -0.369983 -0.319542 -0.408226 -0.786757 0.519124 0.511071 0.280071 0.289959 0.271102 -0.660718 0.276182 -0.694749 0.282843 0.394478 0.406200 -0.621746 0.308038 -0.542433 0.259146 -0.602318 0.361231 0.00000 0.3971 0.7096 0.2361 0.8467 -52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806 5.8262 2.8703 -8.6965 -6.6846 -4.7279 -7.9806 9.3972 -2.2852 -10.8246 -1.8893 -23.5024 1.5428 9.1642 -1.6741 -0.5781 -12.2723 -1436.2212 -586.5914 -441.8520 -77.0556 -6.0194 -59.2153 -31.0125 -2.9907 -19.3548 -212.4127 -383.6419 -168.0747 -50.9807 -40.0495 2.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5489349 RMSD=2.526e-09 PG=C01 [X(B1F3H12O6)] 0 0.9608066585 -0.0011479404 -0.0242463218 0 1.3098003571 -1.3367158668 -0.2219407113 0 2.013671355 0.8729429125 -0.126986293 0 -0.0676755026 0.3678437361 -0.9514702866 0 0.387726 0.1061186363 1.3775303048 0 -0.4028550547 -0.518042149 1.5549041108 0 0.1376871221 1.0531711444 1.6326015913 0 -0.0300241546 2.2807228214 -1.1215465794 0 0.1620859138 -3.8615487927 -2.0877555329 0 -1.7769345293 -0.8153564312 -1.2127987064 0 -0.2442040014 2.5742775903 1.8148802281 0 -1.0883440101 2.8336123839 2.196140413 0 -1.6639508553 -1.364983 1.6978352238 0 -1.59327079 -2.2226662096 2.1280115501 0 -0.1944154855 2.9692356217 0.9113517079 0 -1.9966506663 -1.5258976434 0.7708760954 0 -0.1920739517 -3.403280113 -1.3204974229 0 0.5033103807 -2.8006119447 -1.0110966956 0 0.0228735116 3.1955501895 -0.8003214452 0 0.9173868053 3.4799936985 -1.0171393051 0 -2.2284153759 -1.6041407888 -0.8825782059 0 -1.6643442421 -2.3427111508 -1.1887470556 Gaussian 16 12-Oct-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=checkguess=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:.9608,-.0011,-.0242;1.3098,-1.3367,-.2219;2.0137,.8729,-.127;-.0677,.3678,-.9515;.3877,.1061,1.3775;-.4029,-.518,1.5549;.1377,1.0532,1.6326;-.03,2.2807,-1.1215;.1621,-3.8615,-2.0878;-1.7769,-.8154,-1.2128;-.2442,2.5743,1.8149;-1.0883,2.8336,2.1961;-1.664,-1.365,1.6978;-1.5933,-2.2227,2.128;-.1944,2.9692,.9114;-1.9967,-1.5259,.7709;-.1921,-3.4033,-1.3205;.5033,-2.8006,-1.0111;.0229,3.1955,-.8003;.9174,3.48,-1.0171;-2.2284,-1.6041,-.8826;-1.6643,-2.3427,-1.1887; 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 CONF34 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 46 682.4645991961 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) -0.0218039535 0.000000 1.394497 0.000000 1.372266 2.321000 0.000000 1.433065 2.309800 2.294974 0.000000 1.518191 2.343139 2.344203 2.387495 0.000000 2.149528 2.600114 3.256255 2.679375 1.022769 0.000000 2.129380 3.244185 2.578362 2.681282 1.012171 1.663410 0.000000 2.718961 3.961096 2.673516 1.920794 3.338982 3.890434 3.019990 0.000000 4.449575 3.342648 5.448706 4.385396 5.272713 4.976662 6.164100 6.220769 0.000000 3.093674 3.283527 4.289293 2.095190 3.499239 3.104298 3.905570 3.556083 3.715459 0.000000 3.386333 4.675408 3.429779 3.542910 2.585038 3.107282 1.578870 2.958826 7.537606 4.796428 0.000000 4.143067 5.384222 4.343229 4.126649 3.207511 3.480613 2.233987 3.526014 8.046150 5.040833 0.961866 0.000000 3.422713 3.539708 4.675809 3.545364 2.544821 1.525811 3.016227 4.889765 4.888553 2.964227 4.188932 4.267064 0.000000 4.011318 3.838620 5.260974 4.303649 3.148144 2.156684 3.738015 5.769218 4.851794 3.629775 4.992865 5.081884 0.962116 0.000000 3.321605 4.699812 3.216867 3.202094 2.958657 3.552283 2.074077 2.152615 7.468692 4.619472 0.987337 1.571045 4.643656 5.512976 0.000000 3.421058 3.457469 4.758495 3.205258 2.952416 2.042219 3.456814 4.683935 4.276352 2.118516 4.579569 4.675653 0.997916 1.577979 4.844998 0.000000 3.818888 2.780853 4.957405 3.791178 4.464460 4.078843 5.356257 5.689792 0.961314 3.036566 6.750149 7.215876 3.928283 3.905050 6.752045 3.339896 0.000000 3.003361 1.848292 4.069133 3.220045 3.764038 3.551848 4.687693 5.110441 1.549586 3.030089 6.118363 6.675644 3.754512 3.818858 6.121582 3.324173 0.970823 0.000000 3.420656 4.746803 3.132277 2.833191 3.797465 4.418043 3.243776 0.971027 7.174922 4.415520 2.701220 3.216300 5.466683 6.367427 1.740189 5.370215 6.622790 6.019070 0.000000 3.620230 4.897655 2.964950 3.264987 4.171093 4.933836 3.676755 1.531907 7.457543 5.074217 3.192170 3.842646 6.124393 6.979664 2.283869 6.061977 6.978710 6.294244 0.963365 0.000000 3.671166 3.609284 4.970127 2.926135 3.857107 3.233203 4.357279 4.470145 3.501834 0.966986 5.354676 5.520138 2.652235 3.138413 5.317059 1.671451 2.752338 2.985027 5.302085 5.980184 0.000000 3.705455 3.285160 4.999557 3.154799 4.097992 3.528228 4.768579 4.904249 2.539868 1.531688 5.934253 6.211567 3.047673 3.319691 5.898125 2.148892 1.819270 2.222602 5.802578 6.371709 0.978469 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:-.2592,-.821,-.5325;.9857,-1.2577,-.9844;-1.2941,-1.6684,-.8392;-.2082,-.6112,.8842;-.5281,.5184,-1.1947;.1978,1.2197,-1.0294;-1.4337,.9035,-.9578;-2.0109,-.6885,1.5428;4.0208,-1.6472,.3607;1.3337,.4983,1.7681;-2.846,1.3615,-.4207;-2.9955,2.2621,-.1179;1.242,2.2537,-.6187;1.9599,2.4471,-1.2294;-3.0498,.7584,.334;1.6545,1.9121,.2233;3.4999,-.8704,.1387;2.7152,-1.1882,-.3363;-2.9625,-.495,1.538;-3.3771,-1.3122,1.2405;2.115,1.0314,1.5672;2.7661,.379,1.239; 1.1458682 0.5841877 0.5238619 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= 4.27D-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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553765682237 -783.591366013261 -0.037600331025 -783.591565574033 -0.000199560772 -783.591846360626 -0.000280786593 -783.591863165388 -0.000016804762 -783.591864258754 -0.000001093366 -783.591864321702 -0.000000062947 -783.591864332351 -0.000000010650 -783.591864332373 -0.000000000022 -783.591864332437 -0.000000000065 -783.591864332 10 7.810559584768e+02 -3.224342005005e+03 9.772513869529e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2447.300S Wed Oct 12 23:32:55 2022 -24.66093 -24.65886 -24.64701 -19.18002 -19.15405 -19.15134 -19.15008 -19.14367 -19.13128 -6.86932 -1.21280 -1.17229 -1.16608 -1.08052 -1.04718 -1.04063 -1.03296 -1.03105 -1.01490 -0.60490 -0.60137 -0.56737 -0.56269 -0.56074 -0.55813 -0.54510 -0.53174 -0.51505 -0.50554 -0.45825 -0.44739 -0.43353 -0.42772 -0.42135 -0.41681 -0.41444 -0.39994 -0.39675 -0.38832 -0.38326 -0.37903 -0.35341 -0.35162 -0.34329 -0.33745 -0.32723 -0.01814 0.00069 0.01394 0.03545 0.03729 0.06278 0.07729 0.08731 0.09398 0.10756 0.11785 0.12597 0.13317 0.13657 0.14298 0.15443 0.15590 0.15792 0.16473 0.16946 0.17455 0.18280 0.18322 0.19687 0.20375 0.21011 0.21546 0.21981 0.22880 0.23566 0.24057 0.24924 0.25605 0.26077 0.26644 0.26951 0.27703 0.28484 0.28911 0.29492 0.29982 0.30646 0.31760 0.32583 0.33435 0.35123 0.36046 0.37078 0.38556 0.38956 0.40288 0.40850 0.42250 0.42755 0.45395 0.46043 0.46845 0.47637 0.48546 0.50146 0.50389 0.51492 0.51977 0.52459 0.52811 0.53902 0.54696 0.55197 0.56356 0.59637 0.59979 0.61348 0.61466 0.62434 0.63103 0.64453 0.66232 0.67213 0.67563 0.70303 0.72279 0.72459 0.74770 0.75539 0.77212 0.78063 0.79260 0.79913 0.81213 0.82065 0.82716 0.83447 0.84747 0.86084 0.87253 0.88304 0.89324 0.91776 0.92768 0.93110 0.94335 0.95046 0.95342 0.96425 0.98424 0.98564 1.00075 1.01524 1.02579 1.03038 1.03723 1.04709 1.05772 1.06375 1.07510 1.08207 1.09237 1.09617 1.10398 1.12250 1.13031 1.14137 1.14832 1.15258 1.16603 1.18024 1.18948 1.19958 1.20853 1.21602 1.23311 1.23580 1.24758 1.26348 1.26868 1.28082 1.28930 1.29497 1.31440 1.32800 1.33266 1.35167 1.35581 1.35829 1.37431 1.39015 1.40288 1.40827 1.41183 1.43010 1.43495 1.44790 1.45983 1.46179 1.47709 1.49015 1.50502 1.50856 1.53262 1.53414 1.55644 1.56481 1.58401 1.59555 1.60192 1.60875 1.62507 1.64769 1.65068 1.65230 1.68402 1.69031 1.70392 1.73221 1.75868 1.76911 1.78009 1.80223 1.83408 1.83558 1.83950 1.89665 1.91270 1.96171 1.98588 2.01296 2.03837 2.05328 2.10304 2.15121 2.16532 2.18580 2.20433 2.23815 2.26241 2.26991 2.30083 2.35004 2.37950 2.49634 2.59228 2.60143 2.64536 2.66022 2.70910 2.71593 2.72379 2.76250 2.76461 2.77144 2.78221 2.78561 2.82092 2.86545 2.88526 2.91998 2.98176 3.04860 3.10140 3.12669 3.13131 3.15355 3.16139 3.17443 3.21998 3.23016 3.26039 3.28882 3.30005 3.32724 3.35055 3.36122 3.36999 3.37474 3.38306 3.40063 3.41193 3.42073 3.44370 3.45279 3.46048 3.48492 3.48945 3.49188 3.50551 3.52367 3.55634 3.62715 3.63426 3.65393 3.70705 3.72786 3.76064 3.79770 3.81950 3.86488 3.96308 3.98772 4.01312 4.01494 4.02672 4.08734 4.11347 4.14657 4.16125 4.17937 4.19971 4.22849 4.24907 4.26074 4.28137 4.31205 4.32294 4.34570 4.37393 4.59844 4.60472 4.60890 4.62907 4.63367 4.66735 4.67881 4.69283 4.70134 4.71168 4.72431 4.74230 4.75363 4.77112 4.78515 4.79482 4.80978 4.83178 4.83649 4.84828 4.88602 4.93639 4.94884 4.96742 4.97076 4.98819 5.04123 5.04519 5.05338 5.06452 5.07389 5.08039 5.09610 5.12997 5.13695 5.14711 5.16153 5.16381 5.17024 5.20431 5.22851 5.23379 5.25243 5.27900 5.28103 5.29206 5.30089 5.31162 5.33492 5.36505 5.38417 5.38986 5.39416 5.42585 5.43064 5.44743 5.45604 5.46766 5.48961 5.52122 5.53313 5.55612 5.56473 5.58822 5.59306 5.60156 5.61955 5.65013 5.67275 5.71798 5.72146 5.73955 5.75064 5.77702 5.78017 5.80342 5.81915 5.86768 5.90689 6.08401 6.41239 6.47124 6.49832 6.51765 6.54687 6.60901 6.63849 6.64499 6.64626 6.65418 6.68094 6.70785 6.74366 6.75799 6.77388 6.78637 6.86704 6.89420 6.90790 6.91637 6.93745 6.94838 6.97780 6.98749 7.00342 7.01800 7.03160 7.03652 7.05868 7.08213 7.10289 7.13420 7.18539 7.23795 7.32352 7.36601 7.42612 7.43754 7.48105 7.63822 8.01745 8.04761 14.33568 14.35806 14.35961 14.37606 14.37968 14.38374 14.39321 14.40833 14.41745 14.42231 14.42385 14.43247 14.43841 14.44989 14.45628 14.46392 14.47048 14.58043 14.64965 14.65352 14.65534 14.66139 14.68132 14.78086 14.94642 15.01498 15.02974 15.06900 15.07080 15.08226 16.00984 19.32884 19.35260 19.35552 19.36493 19.38603 19.39297 19.41114 19.43581 19.44487 19.47544 19.50467 19.55675 19.59832 19.61787 19.63767 49.98627 49.99023 49.99785 50.01048 50.04191 50.09129 66.99268 67.05448 67.08245 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 1.131661 -0.432307 -0.343040 -0.422288 -1.074387 0.616893 0.558599 0.310030 0.243093 0.280691 -0.664481 0.229863 -0.708143 0.233727 0.434797 0.453644 -0.633308 0.377144 -0.563839 0.236165 -0.629492 0.364979 -0.00000 0.3405 0.9243 0.2347 1.0126 -51.4745 -54.9150 -65.8758 -6.3138 -4.4752 -7.6164 5.9472 2.5068 -8.4540 -6.3138 -4.4752 -7.6164 9.3712 -1.0721 -10.2826 -1.8154 -21.7242 2.1680 8.3593 -1.0130 -0.5977 -11.5329 -1419.6244 -583.2095 -437.6859 -73.1847 -5.2720 -56.9002 -29.6681 -3.3438 -17.3932 -215.9433 -377.6675 -166.9540 -49.3709 -37.5597 2.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5918643 RMSD=2.423e-09 Dipole=-0.3633088,-0.0898729,0.1365097 Quadrupole=-8.6140566,5.5439819,3.0700747,-1.8305565,-5.6226366,2.070987 PG=C01 [X(B1F3H12O6)] 0 0.9608066585 -0.0011479404 -0.0242463218 0 1.3098003571 -1.3367158668 -0.2219407113 0 2.013671355 0.8729429125 -0.126986293 0 -0.0676755026 0.3678437361 -0.9514702866 0 0.387726 0.1061186363 1.3775303048 0 -0.4028550547 -0.518042149 1.5549041108 0 0.1376871221 1.0531711444 1.6326015913 0 -0.0300241546 2.2807228214 -1.1215465794 0 0.1620859138 -3.8615487927 -2.0877555329 0 -1.7769345293 -0.8153564312 -1.2127987064 0 -0.2442040014 2.5742775903 1.8148802281 0 -1.0883440101 2.8336123839 2.196140413 0 -1.6639508553 -1.364983 1.6978352238 0 -1.59327079 -2.2226662096 2.1280115501 0 -0.1944154855 2.9692356217 0.9113517079 0 -1.9966506663 -1.5258976434 0.7708760954 0 -0.1920739517 -3.403280113 -1.3204974229 0 0.5033103807 -2.8006119447 -1.0110966956 0 0.0228735116 3.1955501895 -0.8003214452 0 0.9173868053 3.4799936985 -1.0171393051 0 -2.2284153759 -1.6041407888 -0.8825782059 0 -1.6643442421 -2.3427111508 -1.1887470556