Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-BF3 CONF47 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8697,.9564;1.4471,-3.4684,.8492;-.7657,-.6717,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212252/Gau-15790.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212252/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF47/ #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 CONF47 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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.414 1.3713 1.3853 1.5125 1.8475 1.0169 1.0368 1.5408 1.4601 0.9601 0.9862 1.6994 0.9651 0.9982 0.96 1.611 0.9597 0.9856 1.7276 0.9584 0.9679 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 2 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 19 16 22 22 110.5086 108.9751 108.6297 112.8804 107.8338 107.893 116.4604 116.0718 116.4335 111.0834 112.9219 110.7797 106.0251 113.2858 103.7981 106.255 110.5902 106.3804 115.9441 109.3747 103.8775 102.9382 163.252 100.1864 103.9527 107.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.3366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5971 172.8175 177.3934 165.5716 179.1394 179.112 180.8989 175.8961 182.7531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 8 9 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 19 19 2 2 2 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 2 2 11.9137 136.496 -106.196 -65.0956 68.5722 175.1134 -51.2188 52.9008 -173.4314 38.518 -32.3217 86.4434 104.0445 -137.1905 -112.2365 1.782 112.5101 -133.4715 23.6065 -97.8179 -96.1452 142.4304 -34.3695 71.9164 82.188 -171.526 71.1587 -37.6993 -163.9679 87.1741 -69.984 44.0562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 672.0309865883 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= 2.32D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00103 0.00152 0.00183 0.00398 0.00423 0.00672 0.00933 0.01223 0.01345 0.01545 0.01708 0.02254 0.02487 0.02797 0.02842 0.03262 0.03805 0.04297 0.04686 0.05146 0.05881 0.06307 0.06846 0.07271 0.07643 0.07882 0.08134 0.08642 0.09170 0.10265 0.10555 0.11238 0.11333 0.11660 0.12232 0.12746 0.13964 0.15511 0.17900 0.19901 0.20594 0.23563 0.28272 0.37671 0.39725 0.42517 0.44693 0.47176 0.49770 0.50146 0.50757 0.53135 0.55167 0.55338 0.55599 0.55684 0.55885 0.56870 1.13830 -1.03607196e-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 2.68023 2.60810 2.64050 2.86769 3.51452 1.90975 1.93206 2.98318 2.87319 1.82233 1.86639 3.25657 1.83735 1.87723 1.81848 3.14500 1.81777 1.86676 3.27099 1.81613 1.83636 1.81923 1.92991 1.90422 1.89524 1.98378 1.87899 1.86880 1.93854 2.00011 2.02368 1.95514 2.00217 2.00040 1.85530 2.08739 1.83960 1.86728 1.92102 1.87162 2.16788 1.91855 1.80223 1.85074 2.81227 1.75154 1.83827 2.02879 3.01454 3.16750 2.96306 3.05465 2.86608 3.11754 3.12543 3.10215 3.05952 3.19827 0.20442 2.39848 -1.85350 -1.06700 1.25342 3.12620 -0.83657 0.98689 -2.97588 0.39402 -0.50937 1.64887 1.84342 -2.28153 -2.23747 -0.16138 1.71227 -2.49482 0.30760 -1.94443 -1.87713 2.15402 -0.31067 1.60726 1.86893 -2.49632 1.19213 -0.71161 -2.71094 1.66851 -0.92079 1.09677 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00006 -0.00004 -0.00011 0.00013 0.00044 -0.00005 -0.00010 0.00001 0.00030 0.00001 -0.00001 0.00024 -0.00000 0.00006 0.00001 -0.00038 -0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00004 0.00006 -0.00015 0.00001 -0.00002 0.00005 -0.00010 0.00010 -0.00004 0.00010 0.00023 0.00037 0.00002 0.00033 -0.00002 0.00015 -0.00007 0.00001 0.00036 -0.00001 0.00001 0.00006 -0.00033 -0.00023 -0.00003 -0.00056 -0.00010 -0.00032 0.00013 -0.00015 -0.00012 0.00017 -0.00006 0.00001 -0.00053 -0.00034 -0.00041 -0.00033 -0.00033 0.00001 0.00023 0.00005 0.00027 0.00002 0.00025 0.00066 -0.00072 -0.00027 -0.00052 -0.00007 -0.00018 0.00016 -0.00038 -0.00004 0.00042 0.00002 -0.00004 -0.00043 -0.00032 -0.00068 0.00019 -0.00018 -0.00012 -0.00018 0.00036 0.00030 -0.00047 -0.00045 -0.00000 0.00004 0.00003 0.00000 -0.00013 0.00007 0.00008 -0.00024 -0.00029 -0.00000 0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00006 0.00001 0.00001 -0.00012 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00007 0.00002 0.00002 -0.00003 0.00009 -0.00017 -0.00000 -0.00008 -0.00017 -0.00019 0.00001 -0.00022 -0.00004 -0.00006 -0.00000 -0.00002 0.00007 -0.00007 -0.00004 -0.00003 -0.00022 0.00013 0.00004 0.00040 0.00020 0.00025 -0.00002 0.00009 0.00022 -0.00004 0.00015 -0.00003 0.00034 0.00062 0.00010 0.00008 0.00007 0.00021 -0.00010 0.00021 -0.00010 0.00020 -0.00012 0.00024 0.00025 0.00004 -0.00013 -0.00034 -0.00001 -0.00021 0.00023 0.00004 0.00009 0.00014 0.00032 0.00036 0.00063 0.00093 0.00022 0.00053 -0.00058 -0.00049 -0.00052 -0.00043 0.00009 -0.00001 0.00006 -0.00000 -0.00008 0.00013 0.00031 0.00002 -0.00001 -0.00023 0.00001 0.00001 -0.00001 0.00027 0.00002 0.00006 0.00001 -0.00044 0.00000 0.00002 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00008 0.00003 -0.00000 0.00002 -0.00001 -0.00007 -0.00004 0.00002 0.00006 0.00018 0.00002 0.00011 -0.00006 0.00010 -0.00007 -0.00001 0.00043 -0.00008 -0.00004 0.00003 -0.00054 -0.00010 0.00001 -0.00015 0.00010 -0.00006 0.00011 -0.00006 0.00010 0.00013 0.00008 -0.00002 -0.00019 0.00027 -0.00031 -0.00025 -0.00026 0.00022 0.00013 0.00026 0.00017 0.00022 0.00013 0.00091 -0.00048 -0.00023 -0.00066 -0.00041 -0.00019 -0.00005 -0.00015 -0.00001 0.00051 0.00016 0.00028 -0.00007 0.00031 0.00025 0.00041 0.00035 -0.00071 -0.00067 -0.00016 -0.00012 -0.00037 -0.00047 2.68028 2.60810 2.64042 2.86782 3.51483 1.90977 1.93205 2.98294 2.87320 1.82234 1.86638 3.25685 1.83738 1.87729 1.81849 3.14456 1.81778 1.86678 3.27091 1.81614 1.83636 1.81924 1.92991 1.90424 1.89516 1.98380 1.87899 1.86882 1.93853 2.00004 2.02364 1.95515 2.00223 2.00058 1.85533 2.08751 1.83954 1.86738 1.92095 1.87161 2.16831 1.91847 1.80219 1.85077 2.81173 1.75144 1.83828 2.02864 3.01464 3.16744 2.96317 3.05459 2.86619 3.11767 3.12552 3.10212 3.05933 3.19855 0.20411 2.39823 -1.85376 -1.06677 1.25355 3.12646 -0.83640 0.98711 -2.97576 0.39492 -0.50984 1.64864 1.84276 -2.28194 -2.23766 -0.16143 1.71212 -2.49483 0.30811 -1.94427 -1.87685 2.15395 -0.31036 1.60751 1.86935 -2.49597 1.19142 -0.71227 -2.71110 1.66839 -0.92117 1.09630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.000875 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.003552e-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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4183 1.3801 1.3973 1.5175 1.8598 1.0106 1.0224 1.5786 1.5204 0.9643 0.9877 1.7233 0.9723 0.9934 0.9623 1.6643 0.9619 0.9878 1.7309 0.9611 0.9718 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 2 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 19 16 22 22 110.5755 109.1037 108.589 113.662 107.6581 107.0741 111.0699 114.5976 115.9481 112.021 114.7158 114.6145 106.3011 119.5987 105.4012 106.9875 110.0662 107.2359 124.2105 109.9247 103.2602 106.0396 161.1313 100.3561 105.3249 116.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 10 8 5 1 1 10 8 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.7203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4846 169.771 175.0188 164.2145 178.6222 179.0741 177.74 175.2974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 8 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 19 2 2 2 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 2 11.7126 137.423 -106.1978 -61.1344 71.8158 179.1178 -47.932 56.5444 -170.5054 22.5756 -29.1846 94.4733 105.6199 -130.7221 -128.1976 -9.2463 98.1059 -142.9428 17.6244 -111.4077 -107.5517 123.4162 -17.8001 92.0891 107.0819 -143.0288 68.304 -40.7722 -155.3254 95.5984 -52.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0208760192 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:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8696,.9564;1.4471,-3.4684,.8492;-.7657,-.6718,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; 0.000000 1.414039 0.000000 1.371311 2.288824 0.000000 1.385275 2.278673 2.297101 0.000000 1.512544 2.377767 2.332111 2.343991 0.000000 2.161918 2.722649 3.252136 2.609243 1.016908 0.000000 2.181497 2.762777 2.603717 3.284814 1.036795 1.693394 0.000000 3.550360 3.101220 2.884152 4.630264 4.452106 5.235282 4.236482 0.000000 3.973537 3.387945 3.737557 5.312390 4.159815 4.770991 3.533005 2.211868 0.000000 2.922670 2.891212 4.176689 2.119875 3.438118 3.047816 4.357387 5.865152 6.218751 0.000000 3.452933 3.765573 3.510734 4.681698 2.496832 3.017626 1.460142 4.368488 3.077469 5.728697 0.000000 3.652158 3.637936 3.624398 4.989292 3.033793 3.576090 2.064908 3.769144 2.164583 5.967727 0.998230 0.000000 3.444784 3.673743 4.687520 3.491715 2.555566 1.540750 3.112740 6.505289 5.904750 2.942944 4.220674 4.740613 0.000000 4.021129 4.464370 5.203029 3.849311 3.073449 2.112824 3.682716 7.276035 6.744352 3.328491 4.795506 5.437073 0.959703 0.000000 3.849965 4.371556 3.600039 5.045440 2.971239 3.632921 2.012053 4.543195 3.458800 6.349015 0.960047 1.564376 4.928178 5.397352 0.000000 3.382490 3.410484 4.727858 3.200213 2.922783 2.017365 3.623788 6.438277 6.057438 2.122627 4.827784 5.219803 0.985631 1.556292 5.563484 0.000000 4.395126 3.945959 4.228335 5.767592 4.238171 4.784959 3.430028 3.132717 0.986206 6.637380 2.607166 1.611003 5.868967 6.678624 2.991709 6.163503 0.000000 4.957738 4.305600 4.981362 6.288570 4.753347 5.139299 3.975299 3.751704 1.557033 6.885590 3.168277 2.205670 6.022462 6.876171 3.695032 6.286966 0.958445 0.000000 3.566203 2.788328 3.249940 4.697476 4.354692 5.005235 4.100765 0.960146 1.699381 5.622870 4.195292 3.492330 6.140235 6.980608 4.553178 6.046798 2.680608 3.109914 0.000000 2.782224 1.847482 2.759319 3.849452 3.676000 4.247693 3.600543 1.518073 2.135727 4.658492 3.998821 3.449845 5.318443 6.157390 4.472371 5.152764 3.010419 3.400791 0.967918 0.000000 3.528540 3.251795 4.856774 2.971788 3.799824 3.208207 4.620465 6.314072 6.401349 0.965065 5.903159 6.111747 2.692617 3.138428 6.622279 1.727569 6.750488 6.870965 5.936982 4.975190 0.000000 3.512293 2.854424 4.796173 3.233308 3.931183 3.448019 4.621736 5.812538 5.864100 1.517285 5.786868 5.839059 3.107403 3.752377 6.559441 2.211312 6.267826 6.312344 5.339157 4.394406 0.961017 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:.4436,-.6301,.7661;.1382,-1.016,-.5595;-.5385,-1.0489,1.6268;1.6963,-1.1181,1.1;.5013,.88,.8287;1.2441,1.3215,.2925;-.3974,1.3818,.7041;-2.7002,-2.1117,.0407;-3.1212,-.168,-.9272;3.0293,-1.0028,-.5442;-1.6597,2.1,.5531;-2.3013,1.635,-.0541;2.4068,1.8736,-.5544;3.0967,2.2849,-.0292;-2.1075,2.1832,1.3982;2.8087,1.0679,-.9555;-3.3486,.7916,-.9413;-3.4121,1.0408,-1.8646;-2.5346,-1.7603,-.8373;-1.5745,-1.6393,-.8616;3.2536,-.55,-1.3665;2.6017,-.8732,-1.9942; 1.0670797 0.5582770 0.4900889 -24.65467 -24.64690 -24.64256 -19.16855 -19.15767 -19.15728 -19.15209 -19.14471 -19.14333 -6.86655 -1.21063 -1.16517 -1.16333 -1.07410 -1.05610 -1.04831 -1.04121 -1.03561 -1.02419 -0.59935 -0.59695 -0.57140 -0.56766 -0.56406 -0.55940 -0.55645 -0.53640 -0.51199 -0.50242 -0.46251 -0.44795 -0.43903 -0.43133 -0.41680 -0.41444 -0.40541 -0.40143 -0.39037 -0.38474 -0.37499 -0.36902 -0.35848 -0.35110 -0.34639 -0.34401 -0.33712 -0.02002 -0.00187 0.01467 0.03174 0.04171 0.05412 0.08152 0.08509 0.09807 0.11104 0.11342 0.12458 0.12888 0.13371 0.14601 0.15243 0.15604 0.15889 0.16976 0.17072 0.17517 0.18179 0.19273 0.19718 0.20184 0.20623 0.21718 0.23357 0.23849 0.24342 0.25760 0.26303 0.26438 0.27211 0.27636 0.27938 0.28603 0.29266 0.29841 0.30592 0.31082 0.32670 0.33508 0.34237 0.35424 0.35846 0.36953 0.37774 0.38249 0.39708 0.40736 0.44879 0.45885 0.46879 0.48092 0.48418 0.48892 0.49800 0.51492 0.53277 0.53631 0.55467 0.55911 0.57593 0.58507 0.59416 0.60426 0.61017 0.63120 0.65389 0.68241 0.75908 0.89877 0.91522 0.92362 0.92772 0.94691 0.95832 0.96540 0.97317 0.98588 1.00004 1.01134 1.01834 1.03364 1.04686 1.06134 1.07297 1.07900 1.09842 1.10773 1.18169 1.21391 1.22474 1.22813 1.24368 1.26572 1.27129 1.27856 1.29116 1.31074 1.32223 1.34413 1.35038 1.35886 1.37702 1.38271 1.40394 1.41055 1.41535 1.43022 1.44195 1.45236 1.45779 1.48136 1.50139 1.50459 1.51720 1.53594 1.55373 1.58114 1.59080 1.61324 1.62494 1.64015 1.65184 1.68573 1.70614 1.73212 1.75714 1.78997 1.80022 1.88179 1.94787 1.97367 1.98753 1.99485 2.00881 2.01363 2.02288 2.04236 2.10246 2.12001 2.22066 2.26647 2.28103 2.30577 2.31148 2.33257 2.36905 2.37611 2.42042 2.51717 2.54775 2.58424 2.60638 2.60803 2.64240 2.68430 2.71693 2.71967 2.75041 2.80877 2.85932 3.07219 3.07911 3.09363 3.10112 3.11197 3.12453 3.15495 3.15996 3.18079 3.20528 3.24024 3.24968 3.28431 3.29137 3.29574 3.31139 3.32412 3.46087 3.59130 3.63992 3.66365 3.69639 3.73387 3.77533 3.78975 3.80114 3.80987 3.81906 3.82854 3.84713 3.85603 3.86164 3.87809 3.88621 3.89787 3.90483 3.92517 3.95946 3.98538 4.09494 4.26633 4.28236 4.39893 4.63907 4.66500 4.95208 4.97129 4.98034 4.99103 5.00416 5.05247 5.29746 5.36991 5.37858 5.38875 5.39604 5.55277 5.58476 5.61859 5.63286 5.65554 5.67538 5.83035 6.29778 6.33809 6.35941 6.38756 6.43096 6.44410 6.53089 6.60290 6.66359 14.56037 49.85122 49.86422 49.87868 49.89303 49.91522 49.94555 66.82890 66.83420 66.85595 1-A. -0.3064 2.1346 -1.0203 2.3857 -57.3849 -60.5824 -59.1208 2.3598 -0.4972 4.1734 1.6445 -1.5530 -0.0915 2.3598 -0.4972 4.1734 8.6579 -8.5918 -16.9205 7.2985 23.6667 16.2295 -17.8571 12.5008 13.4555 15.3887 -1767.0974 -704.6523 -364.8448 78.7192 63.7379 21.9556 11.1927 8.6698 9.9899 -330.6000 -313.5961 -178.0041 -16.2027 -19.2660 -49.5463 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:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; 0.000000 1.418315 0.000000 1.380146 2.300500 0.000000 1.397293 2.293742 2.324904 0.000000 1.517517 2.384680 2.340572 2.345300 0.000000 2.144961 2.678134 3.247321 2.605823 1.010596 0.000000 2.169314 2.779014 2.576000 3.269993 1.022404 1.685655 0.000000 3.336853 3.046076 2.554682 4.429535 4.255880 5.041592 4.056011 0.000000 4.018176 3.533440 3.662467 5.381037 4.213864 4.830797 3.581279 2.243298 0.000000 2.752454 2.796393 3.989364 1.874875 3.335686 3.001720 4.273952 5.614262 6.293724 0.000000 3.500123 3.851191 3.513044 4.728296 2.542546 3.064954 1.520427 4.262144 3.104318 5.732776 0.000000 3.724060 3.778138 3.615520 5.068996 3.101538 3.649972 2.135776 3.721928 2.207523 6.036277 0.993386 0.000000 3.417138 3.572982 4.687926 3.461366 2.584087 1.578629 3.161843 6.333907 6.004456 2.936713 4.331635 4.875603 0.000000 4.140672 4.469744 5.358738 4.014016 3.189949 2.217529 3.761372 7.180203 6.848773 3.472283 4.878826 5.537127 0.961925 0.000000 3.988517 4.548396 3.732924 5.161801 3.065318 3.700844 2.111046 4.550757 3.545987 6.366393 0.962298 1.565077 5.040263 5.490243 0.000000 3.357076 3.363010 4.718291 3.125580 2.959719 2.072732 3.699807 6.324878 6.256419 2.132262 4.990103 5.435445 0.987848 1.567287 5.719925 0.000000 4.469681 4.116420 4.174853 5.863917 4.330380 4.895990 3.521242 3.139792 0.987652 6.765876 2.653408 1.664262 6.043172 6.824732 3.049305 6.438661 0.000000 5.184499 4.635874 5.023850 6.558890 5.017490 5.453807 4.220834 3.802955 1.568944 7.270589 3.317510 2.343487 6.429383 7.225243 3.786895 6.820875 0.961056 0.000000 3.449835 2.797056 3.020811 4.612892 4.255915 4.908460 4.004075 0.964335 1.723305 5.526193 4.141936 3.485516 6.063264 6.960128 4.597582 6.054008 2.700477 3.193198 0.000000 2.714241 1.859806 2.627731 3.821374 3.616866 4.170096 3.540178 1.517942 2.199888 4.585807 3.987893 3.487161 5.231507 6.143933 4.570286 5.147351 3.073907 3.561079 0.971759 0.000000 3.474990 3.291176 4.791427 2.786204 3.808163 3.243808 4.685407 6.263795 6.704456 0.972285 6.084059 6.384956 2.693960 3.182096 6.795430 1.730933 7.118855 7.524083 6.050486 5.085044 0.000000 3.739692 3.185043 5.011163 3.247362 4.248135 3.749078 5.027680 6.101656 6.534857 1.538466 6.332372 6.491469 3.250521 3.869320 7.107163 2.323030 7.015951 7.335827 5.787881 4.818067 0.962695 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:.4577,-.6031,.6812;.2359,-.966,-.6718;-.5571,-1.0824,1.4845;1.7296,-1.0338,1.0676;.4497,.9109,.7836;1.167,1.3729,.242;-.4616,1.3617,.6766;-2.4616,-2.1257,.1388;-3.2245,-.2873,-.8959;3.0074,-.9354,-.3009;-1.8031,2.0655,.5466;-2.4668,1.5928,-.0216;2.3586,1.908,-.6445;2.9836,2.5366,-.271;-2.2436,2.2463,1.3828;2.8748,1.1061,-.9019;-3.5473,.6455,-.8613;-3.8909,.8604,-1.7327;-2.4286,-1.8108,-.7721;-1.4837,-1.6323,-.9121;3.4746,-.5117,-1.0408;3.2045,-.9999,-1.8253; 1.1374143 0.5430644 0.4684540 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.20D-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 -1.20561528e-01 8.39815676e-01 -4.01412484e-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 0.002591841 -0.002872895 -0.001928759 -0.007043207 0.000570876 0.004939757 -0.002206859 0.005451609 -0.006132919 0.004977793 -0.004136732 0.006116401 -0.001013465 -0.003257636 -0.000638685 0.000216251 0.003473722 -0.001639757 0.002682624 0.000969501 0.002598601 0.002409914 0.003012866 -0.001482633 -0.000351161 0.002067072 0.001580956 0.002981711 0.004124920 -0.002797470 -0.000517794 -0.000929551 0.000057559 -0.000139535 0.000096072 -0.000862092 -0.001357595 -0.000093914 -0.000738747 0.001707217 -0.003060999 -0.000059615 0.000421796 0.000035815 -0.003232321 0.000691276 -0.000180690 0.002230637 0.000632668 -0.001072511 -0.001941887 -0.003719555 -0.000527938 0.000929590 -0.003317989 -0.000184121 -0.001122476 0.003407226 -0.002502133 0.002856699 -0.000458187 -0.003146017 -0.000359900 -0.002594971 0.002162686 0.001627062 0.007043207 0.002638907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549974424403 -783.549975607743 -0.000001183340 -783.549975598644 0.000000009099 -783.549975628150 -0.000000029506 -783.549975628392 -0.000000000242 -783.549975628447 -0.000000000055 -783.549975628 6 7.811815958597e+02 -3.199650811071e+03 9.648708085134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15537.300S Fri Sep 30 01:40:19 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 0.852373 -0.421266 -0.330579 -0.361405 -0.858183 0.515621 0.571913 0.264129 0.438219 0.280568 -0.710932 0.458174 -0.685834 0.281938 0.271979 0.411479 -0.707474 0.275534 -0.583139 0.304936 -0.526090 0.258038 0.00000 -24.65481 -24.65471 -24.64852 -19.17860 -19.15340 -19.15099 -19.14898 -19.13870 -19.13847 -6.87509 -1.21230 -1.16962 -1.16574 -1.07910 -1.04776 -1.04225 -1.03302 -1.03089 -1.01849 -0.60722 -0.60082 -0.56941 -0.56593 -0.55822 -0.55253 -0.54897 -0.53638 -0.51283 -0.50467 -0.45998 -0.44482 -0.43911 -0.43217 -0.41525 -0.41022 -0.40423 -0.40403 -0.39192 -0.38341 -0.37962 -0.37105 -0.35564 -0.34802 -0.34217 -0.33887 -0.33139 -0.01572 0.00084 0.01652 0.03446 0.04219 0.05557 0.07863 0.08473 0.10487 0.10937 0.11695 0.12665 0.13071 0.13862 0.14537 0.15408 0.16012 0.16395 0.17065 0.17747 0.17863 0.18600 0.19249 0.19591 0.20373 0.20917 0.21653 0.22902 0.23768 0.23825 0.25522 0.26276 0.26556 0.27457 0.27781 0.28101 0.28506 0.28917 0.29261 0.30273 0.30847 0.32585 0.33907 0.34349 0.34565 0.35408 0.36802 0.37522 0.37663 0.39925 0.40887 0.44889 0.46215 0.46643 0.48047 0.48829 0.49364 0.50176 0.51412 0.53192 0.53966 0.54527 0.56131 0.57114 0.58011 0.58164 0.60377 0.61388 0.62811 0.64410 0.68686 0.75199 0.91043 0.92549 0.93024 0.93675 0.94473 0.95447 0.96068 0.98296 0.99527 0.99911 1.01825 1.02982 1.03894 1.04831 1.06347 1.07100 1.07881 1.08312 1.10040 1.16389 1.21665 1.23429 1.23696 1.26026 1.26394 1.27701 1.28553 1.29925 1.31276 1.32470 1.33654 1.34934 1.35974 1.37112 1.38381 1.39609 1.41091 1.41263 1.42562 1.43835 1.44601 1.45518 1.47244 1.48866 1.49797 1.50950 1.51431 1.54995 1.56629 1.58384 1.60440 1.61651 1.63932 1.65208 1.70672 1.72332 1.73256 1.76405 1.79037 1.79683 1.87333 1.94094 1.96264 1.98524 2.00010 2.00987 2.01732 2.03145 2.03394 2.11255 2.18595 2.23409 2.24837 2.27987 2.29671 2.30537 2.31753 2.34242 2.37634 2.41868 2.46707 2.50002 2.53471 2.54776 2.58362 2.65626 2.68129 2.69067 2.71440 2.73559 2.79706 2.84049 3.07443 3.08916 3.09612 3.10182 3.10620 3.12788 3.15093 3.16953 3.19226 3.19747 3.22381 3.24636 3.28004 3.28409 3.29294 3.30071 3.33041 3.44603 3.62834 3.65540 3.66069 3.70587 3.73263 3.76300 3.77299 3.79630 3.80584 3.81825 3.82426 3.84250 3.86136 3.86169 3.87319 3.88503 3.89010 3.90048 3.91518 3.95241 3.97818 4.08021 4.24355 4.26770 4.38239 4.63255 4.65650 4.95435 4.96555 4.96994 4.98667 5.00641 5.03692 5.30749 5.36374 5.37072 5.37955 5.40428 5.51232 5.60163 5.61107 5.63302 5.64393 5.65798 5.78082 6.29510 6.34034 6.35377 6.39285 6.43608 6.44572 6.53201 6.60552 6.65895 14.53363 49.84642 49.85892 49.87656 49.89341 49.90986 49.93814 66.82484 66.82840 66.85191 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 0.820083 -0.391236 -0.337120 -0.351020 -0.813170 0.501352 0.566507 0.265297 0.431974 0.289714 -0.703467 0.444471 -0.680800 0.283511 0.272896 0.408518 -0.715620 0.284536 -0.573353 0.296868 -0.560583 0.260642 -0.00000 -1.31207474e-01 9.64373718e-01 -4.27942695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3335 2.4512 -1.0877 2.7024 -55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504 1.6619 -0.4929 -1.1690 0.5474 -2.5112 4.6504 -10.9943 3.3949 -14.2905 16.6397 29.5468 -10.3895 -13.1091 7.0823 13.2514 14.8973 -1857.0949 -667.9475 -315.3234 29.9413 54.1116 30.4923 10.6846 -5.6031 18.5100 -326.8147 -268.7990 -167.1859 -7.4791 -36.2880 -55.9232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499756 9.271E-9 1.287E-5 -2.707124,-0.5873861,3.2945101,-2.714438,-0.2627593,0.3360568 C01 [X(B1F3H12O6)] -0.5592263 -0.8685337 -0.2515593 0.000017012 0.000010854 0.000006815 -0.000012618 -0.000002873 -0.000006195 -0.000006258 0.000002663 -0.000001647 -0.000007550 -0.000005123 0.000005540 0.000016197 -0.000008917 -0.000037251 0.000000643 -0.000014026 0.000028060 -0.000022184 -0.000007012 -0.000001756 0.000004710 0.000000406 0.000009255 -0.000009391 -0.000015760 -0.000005684 0.000003623 0.000016316 -0.000007375 0.000021879 0.000008087 -0.000012643 -0.000013253 0.000006122 0.000021757 -0.000001246 0.000001318 -0.000000844 0.000002511 -0.000001489 -0.000006814 -0.000006393 -0.000008124 -0.000000685 -0.000016725 0.000010801 0.000000136 0.000011971 0.000001648 -0.000008705 0.000002185 0.000000125 0.000004028 0.000001396 -0.000013359 -0.000027939 0.000008116 0.000033414 0.000036132 0.000003211 -0.000017507 0.000007743 0.000002167 0.000002433 -0.000001928 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:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 6Agua-BF3 CONF47 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:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; Optimization 6Agua-BF3 CONF47 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/CONF47/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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4183 1.3801 1.3973 1.5175 1.8598 1.0106 1.0224 1.5786 1.5204 0.9643 0.9877 1.7233 0.9723 0.9934 0.9623 1.6643 0.9619 0.9878 1.7309 0.9611 0.9718 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 8 9 2 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 20 21 21 21 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 19 16 22 22 110.5755 109.1037 108.589 113.662 107.6581 107.0741 111.0699 114.5976 115.9481 112.021 114.7158 114.6145 106.3011 119.5987 105.4012 106.9875 110.0662 107.2359 124.2105 109.9247 103.2602 106.0396 161.1313 100.3561 105.3249 116.2411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4846 169.771 175.0188 164.2145 178.6222 179.0741 177.74 175.2974 183.2476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 8 9 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 19 19 2 2 2 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 2 2 11.7126 137.423 -106.1978 -61.1344 71.8158 179.1178 -47.932 56.5444 -170.5054 22.5756 -29.1846 94.4733 105.6199 -130.7221 -128.1976 -9.2463 98.1059 -142.9428 17.6244 -111.4077 -107.5517 123.4162 -17.8001 92.0891 107.0819 -143.0288 68.304 -40.7722 -155.3254 95.5984 -52.7575 62.8403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00054 0.00079 0.00097 0.00220 0.00265 0.00454 0.00478 0.00540 0.00785 0.00850 0.01028 0.01207 0.01455 0.01491 0.01524 0.01632 0.01865 0.02084 0.02205 0.02325 0.02514 0.02680 0.02775 0.02851 0.02911 0.03311 0.03379 0.03792 0.04248 0.05200 0.05788 0.06526 0.07054 0.07390 0.07708 0.08176 0.09161 0.09780 0.11309 0.12725 0.15188 0.16817 0.24222 0.27371 0.29818 0.36013 0.37997 0.40387 0.42880 0.44634 0.45301 0.49336 0.49610 0.53309 0.53850 0.53937 0.54056 0.54359 0.96675 Angle between quadratic step and forces= 69.37 degrees. 1 2 3 0.00266489 0.00000902 0.00000000 0.00001105 0.00000093 0.00000093 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 2.68023 2.60810 2.64050 2.86769 3.51452 1.90975 1.93206 2.98318 2.87319 1.82233 1.86639 3.25657 1.83735 1.87723 1.81848 3.14500 1.81777 1.86676 3.27099 1.81613 1.83636 1.81923 1.92991 1.90422 1.89524 1.98378 1.87899 1.86880 1.93854 2.00011 2.02368 1.95514 2.00217 2.00040 1.85530 2.08739 1.83960 1.86728 1.92102 1.87162 2.16788 1.91855 1.80223 1.85074 2.81227 1.75154 1.83827 2.02879 3.01454 3.16750 2.96306 3.05465 2.86608 3.11754 3.12543 3.10215 3.05952 3.19827 0.20442 2.39848 -1.85350 -1.06700 1.25342 3.12620 -0.83657 0.98689 -2.97588 0.39402 -0.50937 1.64887 1.84342 -2.28153 -2.23747 -0.16138 1.71227 -2.49482 0.30760 -1.94443 -1.87713 2.15402 -0.31067 1.60726 1.86893 -2.49632 1.19213 -0.71161 -2.71094 1.66851 -0.92079 1.09677 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00018 0.00018 0.00006 0.00010 0.00357 0.00016 0.00006 -0.00053 -0.00025 0.00007 -0.00003 0.00054 0.00005 0.00007 -0.00002 -0.00059 0.00002 0.00000 -0.00012 0.00000 -0.00008 -0.00002 0.00006 0.00008 0.00008 -0.00017 0.00002 -0.00007 0.00007 -0.00049 -0.00021 -0.00038 -0.00024 0.00103 0.00012 -0.00085 -0.00003 -0.00011 -0.00012 -0.00006 -0.00032 -0.00106 -0.00058 0.00035 -0.00673 -0.00003 0.00016 0.00105 0.00056 -0.00008 0.00016 0.00042 0.00051 0.00007 0.00027 -0.00037 -0.00047 0.00136 -0.00295 -0.00307 -0.00306 -0.00021 -0.00157 -0.00034 -0.00170 -0.00011 -0.00147 0.00406 0.00260 0.00348 0.00104 0.00192 -0.00005 -0.00063 0.00106 0.00048 -0.00003 0.00035 -0.00125 -0.00088 0.00203 0.00265 0.00074 0.00136 -0.00667 -0.00577 -0.00711 -0.00621 0.00202 0.00073 -0.00018 0.00018 0.00006 0.00010 0.00357 0.00016 0.00006 -0.00053 -0.00025 0.00007 -0.00003 0.00054 0.00005 0.00007 -0.00002 -0.00060 0.00002 0.00000 -0.00012 0.00000 -0.00008 -0.00002 0.00006 0.00008 0.00008 -0.00017 0.00002 -0.00007 0.00006 -0.00049 -0.00021 -0.00039 -0.00025 0.00103 0.00012 -0.00085 -0.00004 -0.00011 -0.00012 -0.00006 -0.00032 -0.00106 -0.00058 0.00035 -0.00673 -0.00003 0.00016 0.00105 0.00056 -0.00008 0.00015 0.00042 0.00051 0.00007 0.00027 -0.00037 -0.00046 0.00136 -0.00295 -0.00307 -0.00306 -0.00021 -0.00157 -0.00034 -0.00170 -0.00011 -0.00147 0.00406 0.00259 0.00348 0.00104 0.00192 -0.00005 -0.00063 0.00106 0.00048 -0.00003 0.00035 -0.00125 -0.00088 0.00203 0.00265 0.00074 0.00136 -0.00667 -0.00577 -0.00711 -0.00621 0.00202 0.00073 2.68005 2.60828 2.64056 2.86780 3.51810 1.90990 1.93212 2.98264 2.87294 1.82240 1.86636 3.25712 1.83741 1.87729 1.81846 3.14440 1.81779 1.86676 3.27087 1.81614 1.83628 1.81921 1.92997 1.90430 1.89532 1.98360 1.87901 1.86873 1.93860 1.99961 2.02347 1.95475 2.00192 2.00143 1.85543 2.08654 1.83956 1.86718 1.92090 1.87156 2.16757 1.91749 1.80165 1.85109 2.80554 1.75151 1.83843 2.02984 3.01510 3.16742 2.96322 3.05507 2.86660 3.11761 3.12571 3.10178 3.05905 3.19964 0.20148 2.39542 -1.85656 -1.06721 1.25185 3.12586 -0.83827 0.98678 -2.97735 0.39808 -0.50677 1.65235 1.84445 -2.27961 -2.23752 -0.16200 1.71333 -2.49434 0.30758 -1.94409 -1.87838 2.15314 -0.30864 1.60991 1.86967 -2.49496 1.18546 -0.71738 -2.71805 1.66230 -0.91877 1.09750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.009875 0.002663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.498738e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0691458324 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) -0.0207147631 0.000000 1.418315 0.000000 1.380146 2.300500 0.000000 1.397293 2.293742 2.324904 0.000000 1.517517 2.384680 2.340572 2.345300 0.000000 2.144961 2.678134 3.247321 2.605823 1.010596 0.000000 2.169314 2.779014 2.576000 3.269993 1.022404 1.685655 0.000000 3.336853 3.046076 2.554682 4.429535 4.255880 5.041592 4.056011 0.000000 4.018176 3.533440 3.662467 5.381037 4.213864 4.830797 3.581279 2.243298 0.000000 2.752454 2.796393 3.989364 1.874875 3.335686 3.001720 4.273952 5.614262 6.293724 0.000000 3.500123 3.851191 3.513044 4.728296 2.542546 3.064954 1.520427 4.262144 3.104318 5.732776 0.000000 3.724060 3.778138 3.615520 5.068996 3.101538 3.649972 2.135776 3.721928 2.207523 6.036277 0.993386 0.000000 3.417138 3.572982 4.687926 3.461366 2.584087 1.578629 3.161843 6.333907 6.004456 2.936713 4.331635 4.875603 0.000000 4.140672 4.469744 5.358738 4.014016 3.189949 2.217529 3.761372 7.180203 6.848773 3.472283 4.878826 5.537127 0.961925 0.000000 3.988517 4.548396 3.732924 5.161801 3.065318 3.700844 2.111046 4.550757 3.545987 6.366393 0.962298 1.565077 5.040263 5.490243 0.000000 3.357076 3.363010 4.718291 3.125580 2.959719 2.072732 3.699807 6.324878 6.256419 2.132262 4.990103 5.435445 0.987848 1.567287 5.719925 0.000000 4.469681 4.116420 4.174853 5.863917 4.330380 4.895990 3.521242 3.139792 0.987652 6.765876 2.653408 1.664262 6.043172 6.824732 3.049305 6.438661 0.000000 5.184499 4.635874 5.023850 6.558890 5.017490 5.453807 4.220834 3.802955 1.568944 7.270589 3.317510 2.343487 6.429383 7.225243 3.786895 6.820875 0.961056 0.000000 3.449835 2.797056 3.020811 4.612892 4.255915 4.908460 4.004075 0.964335 1.723305 5.526193 4.141936 3.485516 6.063264 6.960128 4.597582 6.054008 2.700477 3.193198 0.000000 2.714241 1.859806 2.627731 3.821374 3.616866 4.170096 3.540178 1.517942 2.199888 4.585807 3.987893 3.487161 5.231507 6.143933 4.570286 5.147351 3.073907 3.561079 0.971759 0.000000 3.474990 3.291176 4.791427 2.786204 3.808163 3.243808 4.685407 6.263795 6.704456 0.972285 6.084059 6.384956 2.693960 3.182096 6.795430 1.730933 7.118855 7.524083 6.050486 5.085044 0.000000 3.739692 3.185043 5.011163 3.247362 4.248135 3.749078 5.027680 6.101656 6.534857 1.538466 6.332372 6.491469 3.250521 3.869320 7.107163 2.323030 7.015951 7.335827 5.787881 4.818067 0.962695 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:.4577,-.6031,.6812;.2359,-.966,-.6718;-.5571,-1.0824,1.4845;1.7296,-1.0338,1.0676;.4497,.9109,.7836;1.167,1.3729,.242;-.4616,1.3617,.6766;-2.4616,-2.1257,.1388;-3.2245,-.2873,-.8959;3.0074,-.9354,-.3009;-1.8031,2.0655,.5466;-2.4668,1.5928,-.0216;2.3586,1.908,-.6445;2.9836,2.5366,-.271;-2.2436,2.2463,1.3828;2.8748,1.1061,-.9019;-3.5473,.6455,-.8613;-3.8909,.8604,-1.7327;-2.4286,-1.8108,-.7721;-1.4837,-1.6323,-.9121;3.4746,-.5117,-1.0408;3.2045,-.9999,-1.8253; 1.1374143 0.5430644 0.4684540 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= 2.20D-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 -783.549975628447 -783.549975628 1 7.811815993818e+02 -3.199650836359e+03 9.648708302790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 8.62D-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= 2.57D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.81D-02 2.39D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.04D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.19D-07 5.36D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.74D-10 1.25D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-13 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.945 -0.615 66.208 -0.760 1.012 59.353 79.886 -0.063 75.777 -0.845 0.657 75.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3198.300S Fri Sep 30 01:47:27 2022 -24.65481 -24.65471 -24.64852 -19.17860 -19.15340 -19.15099 -19.14898 -19.13870 -19.13847 -6.87509 -1.21230 -1.16962 -1.16574 -1.07910 -1.04776 -1.04225 -1.03302 -1.03089 -1.01849 -0.60722 -0.60082 -0.56941 -0.56593 -0.55822 -0.55253 -0.54897 -0.53638 -0.51283 -0.50467 -0.45998 -0.44482 -0.43911 -0.43217 -0.41525 -0.41022 -0.40423 -0.40403 -0.39192 -0.38341 -0.37962 -0.37105 -0.35564 -0.34802 -0.34217 -0.33887 -0.33139 -0.01572 0.00084 0.01652 0.03446 0.04219 0.05557 0.07863 0.08473 0.10487 0.10937 0.11695 0.12665 0.13071 0.13862 0.14537 0.15408 0.16012 0.16395 0.17065 0.17747 0.17863 0.18600 0.19249 0.19591 0.20373 0.20917 0.21653 0.22902 0.23768 0.23825 0.25522 0.26276 0.26556 0.27457 0.27781 0.28101 0.28506 0.28917 0.29261 0.30273 0.30847 0.32585 0.33907 0.34349 0.34565 0.35408 0.36802 0.37522 0.37663 0.39925 0.40887 0.44889 0.46215 0.46643 0.48047 0.48829 0.49364 0.50176 0.51412 0.53192 0.53966 0.54527 0.56131 0.57114 0.58011 0.58164 0.60377 0.61388 0.62811 0.64410 0.68686 0.75199 0.91043 0.92549 0.93024 0.93675 0.94473 0.95447 0.96068 0.98296 0.99527 0.99911 1.01825 1.02982 1.03894 1.04831 1.06347 1.07100 1.07881 1.08312 1.10040 1.16389 1.21665 1.23429 1.23696 1.26026 1.26394 1.27701 1.28553 1.29925 1.31276 1.32470 1.33654 1.34934 1.35974 1.37112 1.38381 1.39609 1.41091 1.41263 1.42562 1.43835 1.44601 1.45518 1.47244 1.48866 1.49797 1.50950 1.51431 1.54995 1.56629 1.58384 1.60440 1.61651 1.63932 1.65208 1.70672 1.72332 1.73256 1.76405 1.79037 1.79683 1.87333 1.94094 1.96264 1.98524 2.00010 2.00987 2.01732 2.03145 2.03394 2.11255 2.18595 2.23409 2.24837 2.27987 2.29671 2.30537 2.31753 2.34242 2.37634 2.41868 2.46707 2.50002 2.53471 2.54776 2.58362 2.65626 2.68129 2.69067 2.71440 2.73559 2.79706 2.84049 3.07443 3.08916 3.09612 3.10182 3.10620 3.12788 3.15093 3.16953 3.19226 3.19747 3.22381 3.24636 3.28004 3.28409 3.29294 3.30071 3.33041 3.44603 3.62834 3.65540 3.66069 3.70587 3.73263 3.76300 3.77299 3.79630 3.80584 3.81825 3.82426 3.84250 3.86136 3.86169 3.87319 3.88503 3.89010 3.90048 3.91518 3.95241 3.97818 4.08021 4.24355 4.26770 4.38239 4.63255 4.65650 4.95435 4.96555 4.96994 4.98667 5.00641 5.03692 5.30749 5.36374 5.37072 5.37955 5.40428 5.51232 5.60163 5.61107 5.63302 5.64393 5.65798 5.78082 6.29510 6.34034 6.35377 6.39285 6.43608 6.44572 6.53201 6.60552 6.65895 14.53363 49.84642 49.85892 49.87656 49.89341 49.90986 49.93814 66.82484 66.82840 66.85191 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 0.820084 -0.391236 -0.337120 -0.351020 -0.813170 0.501352 0.566507 0.265297 0.431974 0.289714 -0.703467 0.444471 -0.680800 0.283511 0.272896 0.408518 -0.715620 0.284536 -0.573352 0.296868 -0.560583 0.260642 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 0.820084 -0.391236 -0.337120 -0.351020 0.254689 0.013900 0.011229 0.000890 -0.011188 -0.010228 0.00000 -1.31207549e-01 9.64373600e-01 -4.27942886e-01 7.29449621e+01 -6.15439616e-01 6.62082151e+01 -7.60280924e-01 1.01162728e+00 5.93534291e+01 -1.5231 -0.0009 -0.0008 0.0010 0.9350 6.3549 26.5561 27.7284 40.6598 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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0.000002496 -0.000001471 -0.000006810 -0.000006394 -0.000008125 -0.000000684 -0.000016726 0.000010798 0.000000127 0.000011974 0.000001660 -0.000008722 0.000002169 0.000000116 0.000004036 0.000001438 -0.000013411 -0.000027924 0.000008077 0.000033469 0.000036107 0.000003216 -0.000017529 0.000007747 0.000002155 0.000002440 -0.000001918 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:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; 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 CONF47 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 46 670.0691458324 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) -0.0207147631 0.000000 1.418315 0.000000 1.380146 2.300500 0.000000 1.397293 2.293742 2.324904 0.000000 1.517517 2.384680 2.340572 2.345300 0.000000 2.144961 2.678134 3.247321 2.605823 1.010596 0.000000 2.169314 2.779014 2.576000 3.269993 1.022404 1.685655 0.000000 3.336853 3.046076 2.554682 4.429535 4.255880 5.041592 4.056011 0.000000 4.018176 3.533440 3.662467 5.381037 4.213864 4.830797 3.581279 2.243298 0.000000 2.752454 2.796393 3.989364 1.874875 3.335686 3.001720 4.273952 5.614262 6.293724 0.000000 3.500123 3.851191 3.513044 4.728296 2.542546 3.064954 1.520427 4.262144 3.104318 5.732776 0.000000 3.724060 3.778138 3.615520 5.068996 3.101538 3.649972 2.135776 3.721928 2.207523 6.036277 0.993386 0.000000 3.417138 3.572982 4.687926 3.461366 2.584087 1.578629 3.161843 6.333907 6.004456 2.936713 4.331635 4.875603 0.000000 4.140672 4.469744 5.358738 4.014016 3.189949 2.217529 3.761372 7.180203 6.848773 3.472283 4.878826 5.537127 0.961925 0.000000 3.988517 4.548396 3.732924 5.161801 3.065318 3.700844 2.111046 4.550757 3.545987 6.366393 0.962298 1.565077 5.040263 5.490243 0.000000 3.357076 3.363010 4.718291 3.125580 2.959719 2.072732 3.699807 6.324878 6.256419 2.132262 4.990103 5.435445 0.987848 1.567287 5.719925 0.000000 4.469681 4.116420 4.174853 5.863917 4.330380 4.895990 3.521242 3.139792 0.987652 6.765876 2.653408 1.664262 6.043172 6.824732 3.049305 6.438661 0.000000 5.184499 4.635874 5.023850 6.558890 5.017490 5.453807 4.220834 3.802955 1.568944 7.270589 3.317510 2.343487 6.429383 7.225243 3.786895 6.820875 0.961056 0.000000 3.449835 2.797056 3.020811 4.612892 4.255915 4.908460 4.004075 0.964335 1.723305 5.526193 4.141936 3.485516 6.063264 6.960128 4.597582 6.054008 2.700477 3.193198 0.000000 2.714241 1.859806 2.627731 3.821374 3.616866 4.170096 3.540178 1.517942 2.199888 4.585807 3.987893 3.487161 5.231507 6.143933 4.570286 5.147351 3.073907 3.561079 0.971759 0.000000 3.474990 3.291176 4.791427 2.786204 3.808163 3.243808 4.685407 6.263795 6.704456 0.972285 6.084059 6.384956 2.693960 3.182096 6.795430 1.730933 7.118855 7.524083 6.050486 5.085044 0.000000 3.739692 3.185043 5.011163 3.247362 4.248135 3.749078 5.027680 6.101656 6.534857 1.538466 6.332372 6.491469 3.250521 3.869320 7.107163 2.323030 7.015951 7.335827 5.787881 4.818067 0.962695 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:.4577,-.6031,.6812;.2359,-.966,-.6718;-.5571,-1.0824,1.4845;1.7296,-1.0338,1.0676;.4497,.9109,.7836;1.167,1.3729,.242;-.4616,1.3617,.6766;-2.4616,-2.1257,.1388;-3.2245,-.2873,-.8959;3.0074,-.9354,-.3009;-1.8031,2.0655,.5466;-2.4668,1.5928,-.0216;2.3586,1.908,-.6445;2.9836,2.5366,-.271;-2.2436,2.2463,1.3828;2.8748,1.1061,-.9019;-3.5473,.6455,-.8613;-3.8909,.8604,-1.7327;-2.4286,-1.8108,-.7721;-1.4837,-1.6323,-.9121;3.4746,-.5117,-1.0408;3.2045,-.9999,-1.8253; 1.1374143 0.5430644 0.4684540 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= 2.20D-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 -783.549975628450 -783.549975628 1 7.811815944032e+02 -3.199650833744e+03 9.648708326428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT43S Fri Sep 30 01:47:32 2022 -24.65481 -24.65471 -24.64852 -19.17860 -19.15340 -19.15099 -19.14898 -19.13870 -19.13847 -6.87509 -1.21230 -1.16962 -1.16574 -1.07910 -1.04776 -1.04225 -1.03302 -1.03089 -1.01849 -0.60722 -0.60082 -0.56941 -0.56593 -0.55822 -0.55253 -0.54897 -0.53638 -0.51283 -0.50467 -0.45998 -0.44482 -0.43911 -0.43217 -0.41525 -0.41022 -0.40423 -0.40403 -0.39192 -0.38341 -0.37962 -0.37105 -0.35564 -0.34802 -0.34217 -0.33887 -0.33139 -0.01572 0.00084 0.01652 0.03446 0.04219 0.05557 0.07863 0.08473 0.10487 0.10937 0.11695 0.12665 0.13071 0.13862 0.14537 0.15408 0.16012 0.16395 0.17065 0.17747 0.17863 0.18600 0.19249 0.19591 0.20373 0.20917 0.21653 0.22902 0.23768 0.23825 0.25522 0.26276 0.26556 0.27457 0.27781 0.28101 0.28506 0.28917 0.29261 0.30273 0.30847 0.32585 0.33907 0.34349 0.34565 0.35408 0.36802 0.37522 0.37663 0.39925 0.40887 0.44889 0.46215 0.46643 0.48047 0.48829 0.49364 0.50176 0.51412 0.53192 0.53966 0.54527 0.56131 0.57114 0.58011 0.58164 0.60377 0.61388 0.62811 0.64410 0.68686 0.75199 0.91043 0.92549 0.93024 0.93675 0.94473 0.95447 0.96068 0.98296 0.99527 0.99911 1.01825 1.02982 1.03894 1.04831 1.06347 1.07100 1.07881 1.08312 1.10040 1.16389 1.21665 1.23429 1.23696 1.26026 1.26394 1.27701 1.28553 1.29925 1.31276 1.32470 1.33654 1.34934 1.35974 1.37112 1.38381 1.39609 1.41091 1.41263 1.42562 1.43835 1.44601 1.45518 1.47244 1.48866 1.49797 1.50950 1.51431 1.54995 1.56629 1.58384 1.60440 1.61651 1.63932 1.65208 1.70672 1.72332 1.73256 1.76405 1.79037 1.79683 1.87333 1.94094 1.96264 1.98524 2.00010 2.00987 2.01732 2.03145 2.03394 2.11255 2.18595 2.23409 2.24837 2.27987 2.29671 2.30537 2.31753 2.34242 2.37634 2.41868 2.46707 2.50002 2.53471 2.54776 2.58362 2.65626 2.68129 2.69067 2.71440 2.73559 2.79706 2.84049 3.07443 3.08916 3.09612 3.10182 3.10620 3.12788 3.15093 3.16953 3.19226 3.19747 3.22381 3.24636 3.28004 3.28409 3.29294 3.30071 3.33041 3.44603 3.62834 3.65540 3.66069 3.70587 3.73263 3.76300 3.77299 3.79630 3.80584 3.81825 3.82426 3.84250 3.86136 3.86169 3.87319 3.88503 3.89010 3.90048 3.91518 3.95241 3.97818 4.08021 4.24355 4.26770 4.38239 4.63255 4.65650 4.95435 4.96555 4.96994 4.98667 5.00641 5.03692 5.30749 5.36374 5.37072 5.37955 5.40428 5.51232 5.60163 5.61107 5.63302 5.64393 5.65798 5.78082 6.29510 6.34034 6.35377 6.39285 6.43608 6.44572 6.53201 6.60552 6.65895 14.53363 49.84642 49.85892 49.87656 49.89341 49.90986 49.93814 66.82484 66.82840 66.85191 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 0.820083 -0.391236 -0.337120 -0.351020 -0.813170 0.501352 0.566507 0.265297 0.431974 0.289714 -0.703468 0.444471 -0.680800 0.283511 0.272896 0.408518 -0.715620 0.284536 -0.573353 0.296868 -0.560583 0.260642 -0.00000 -0.3335 2.4512 -1.0877 2.7024 -55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504 1.6619 -0.4929 -1.1690 0.5474 -2.5112 4.6504 -10.9943 3.3949 -14.2905 16.6397 29.5468 -10.3895 -13.1091 7.0823 13.2514 14.8973 -1857.0950 -667.9475 -315.3234 29.9413 54.1116 30.4923 10.6846 -5.6031 18.5100 -326.8147 -268.7991 -167.1859 -7.4791 -36.2880 -55.9232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499756 RMSD=2.331e-09 Dipole=-0.5592261,-0.8685339,-0.251559 Quadrupole=-2.7071243,-0.5873871,3.2945114,-2.714438,-0.2627595,0.3360571 PG=C01 [X(B1F3H12O6)] 0 0.8697026501 0.4451185724 0.1407227752 0 -0.236008253 0.606745223 1.014163661 0 0.9069387925 1.4649303677 -0.7884712036 0 2.0384889216 0.3337986262 0.8983344379 0 0.7025116812 -0.8602277951 -0.6149069293 0 0.6764376271 -1.6842505945 -0.030432572 0 -0.0292380517 -0.8733094358 -1.3288270112 0 -1.1556540711 2.9680868638 -0.6760711273 0 -2.7131983693 1.4977076569 -1.3427232822 0 1.8018730098 -0.5743808391 2.521411894 0 -1.0918325002 -0.9225811473 -2.4151801634 0 -1.8683319169 -0.3216831091 -2.2642307439 0 0.6799242762 -2.8467630319 1.0375671853 0 1.2600719208 -3.603987272 0.9137159709 0 -0.7688633015 -0.7292796117 -3.3008116595 0 0.9406159256 -2.4197154457 1.8893378309 0 -3.0398327472 0.8285335014 -1.9915466078 0 -3.9505700577 0.6277432336 -1.75944776 0 -1.8725454764 2.5058975744 -0.2261946069 0 -1.4057009511 1.9055876724 0.3787847841 0 1.4730637986 -1.2917146581 3.0894383394 0 0.7859504919 -0.8917562267 3.6322913 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; 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 CONF47 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 46 670.0691458324 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) -0.0207147631 0.000000 1.418315 0.000000 1.380146 2.300500 0.000000 1.397293 2.293742 2.324904 0.000000 1.517517 2.384680 2.340572 2.345300 0.000000 2.144961 2.678134 3.247321 2.605823 1.010596 0.000000 2.169314 2.779014 2.576000 3.269993 1.022404 1.685655 0.000000 3.336853 3.046076 2.554682 4.429535 4.255880 5.041592 4.056011 0.000000 4.018176 3.533440 3.662467 5.381037 4.213864 4.830797 3.581279 2.243298 0.000000 2.752454 2.796393 3.989364 1.874875 3.335686 3.001720 4.273952 5.614262 6.293724 0.000000 3.500123 3.851191 3.513044 4.728296 2.542546 3.064954 1.520427 4.262144 3.104318 5.732776 0.000000 3.724060 3.778138 3.615520 5.068996 3.101538 3.649972 2.135776 3.721928 2.207523 6.036277 0.993386 0.000000 3.417138 3.572982 4.687926 3.461366 2.584087 1.578629 3.161843 6.333907 6.004456 2.936713 4.331635 4.875603 0.000000 4.140672 4.469744 5.358738 4.014016 3.189949 2.217529 3.761372 7.180203 6.848773 3.472283 4.878826 5.537127 0.961925 0.000000 3.988517 4.548396 3.732924 5.161801 3.065318 3.700844 2.111046 4.550757 3.545987 6.366393 0.962298 1.565077 5.040263 5.490243 0.000000 3.357076 3.363010 4.718291 3.125580 2.959719 2.072732 3.699807 6.324878 6.256419 2.132262 4.990103 5.435445 0.987848 1.567287 5.719925 0.000000 4.469681 4.116420 4.174853 5.863917 4.330380 4.895990 3.521242 3.139792 0.987652 6.765876 2.653408 1.664262 6.043172 6.824732 3.049305 6.438661 0.000000 5.184499 4.635874 5.023850 6.558890 5.017490 5.453807 4.220834 3.802955 1.568944 7.270589 3.317510 2.343487 6.429383 7.225243 3.786895 6.820875 0.961056 0.000000 3.449835 2.797056 3.020811 4.612892 4.255915 4.908460 4.004075 0.964335 1.723305 5.526193 4.141936 3.485516 6.063264 6.960128 4.597582 6.054008 2.700477 3.193198 0.000000 2.714241 1.859806 2.627731 3.821374 3.616866 4.170096 3.540178 1.517942 2.199888 4.585807 3.987893 3.487161 5.231507 6.143933 4.570286 5.147351 3.073907 3.561079 0.971759 0.000000 3.474990 3.291176 4.791427 2.786204 3.808163 3.243808 4.685407 6.263795 6.704456 0.972285 6.084059 6.384956 2.693960 3.182096 6.795430 1.730933 7.118855 7.524083 6.050486 5.085044 0.000000 3.739692 3.185043 5.011163 3.247362 4.248135 3.749078 5.027680 6.101656 6.534857 1.538466 6.332372 6.491469 3.250521 3.869320 7.107163 2.323030 7.015951 7.335827 5.787881 4.818067 0.962695 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:.4577,-.6031,.6812;.2359,-.966,-.6718;-.5571,-1.0824,1.4845;1.7296,-1.0338,1.0676;.4497,.9109,.7836;1.167,1.3729,.242;-.4616,1.3617,.6766;-2.4616,-2.1257,.1388;-3.2245,-.2873,-.8959;3.0074,-.9354,-.3009;-1.8031,2.0655,.5466;-2.4668,1.5928,-.0216;2.3586,1.908,-.6445;2.9836,2.5366,-.271;-2.2436,2.2463,1.3828;2.8748,1.1061,-.9019;-3.5473,.6455,-.8613;-3.8909,.8604,-1.7327;-2.4286,-1.8108,-.7721;-1.4837,-1.6323,-.9121;3.4746,-.5117,-1.0408;3.2045,-.9999,-1.8253; 1.1374143 0.5430644 0.4684540 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= 2.20D-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 -783.549975628449 -783.549975628 1 7.811815944032e+02 -3.199650833744e+03 9.648708326428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7641 159.69 0.0364 0.000 46 47 0.62532 46 48 0.26746 46 49 0.12538 -783.264651517 2 Singlet-A 7.9235 156.48 0.0615 0.000 44 47 0.23941 44 48 -0.14881 45 47 0.56120 45 48 0.25955 3 Singlet-A 7.9437 156.08 0.0678 0.000 44 47 0.56073 44 48 -0.28456 45 47 -0.23923 45 48 -0.14028 4 Singlet-A 8.1020 153.03 0.0466 0.000 42 48 -0.21056 43 47 0.63443 43 49 -0.12069 5 Singlet-A 8.2544 150.20 0.0529 0.000 42 47 0.57464 42 49 -0.12183 43 48 -0.33648 43 51 0.10359 6 Singlet-A 8.4031 147.55 0.0096 0.000 46 47 -0.30010 46 48 0.61649 46 49 0.11237 7 Singlet-A 8.6023 144.13 0.0094 0.000 45 47 -0.34282 45 48 0.57503 46 50 -0.11089 8 Singlet-A 8.6844 142.77 0.0029 0.000 43 47 -0.10999 44 47 0.33739 44 48 0.58582 44 49 -0.10851 9 Singlet-A 8.7357 141.93 0.0018 0.000 45 48 -0.12691 46 48 -0.18007 46 49 0.62164 46 51 0.15056 10 Singlet-A 8.7660 141.44 0.0047 0.000 41 47 0.48416 42 47 0.28101 43 48 0.38043 11 Singlet-A 8.8729 139.73 0.0047 0.000 41 47 0.48547 42 47 -0.18267 42 48 0.14249 43 47 0.12342 43 48 -0.40159 12 Singlet-A 8.9050 139.23 0.0029 0.000 41 47 -0.11060 42 47 0.15594 42 48 0.28514 43 47 0.15876 43 48 0.14353 44 49 0.28329 44 51 -0.13009 45 48 -0.11740 45 49 0.33166 45 50 0.11514 45 51 0.10271 46 50 -0.18612 13 Singlet-A 8.9358 138.75 0.0007 0.000 42 48 -0.26727 43 47 -0.13081 44 49 -0.31524 44 51 0.11196 45 48 -0.15162 45 49 0.34811 45 50 0.11595 45 51 0.11671 46 50 -0.23284 46 52 0.10044 14 Singlet-A 9.0122 137.57 0.0037 0.000 42 48 -0.42535 43 47 -0.10641 43 48 -0.13247 43 49 -0.16458 44 48 0.13539 44 49 0.44823 44 51 -0.14210 15 Singlet-A 9.0928 136.35 0.0020 0.000 40 47 0.36255 45 49 0.35746 45 50 -0.17120 45 52 0.11406 46 50 0.37945 46 52 -0.12533 16 Singlet-A 9.0947 136.33 0.0078 0.000 40 47 0.58220 45 49 -0.26999 46 50 -0.19065 17 Singlet-A 9.1566 135.40 0.0026 0.000 39 47 -0.28853 42 48 -0.22792 42 51 -0.11503 43 49 0.52500 45 50 0.14151 18 Singlet-A 9.1696 135.21 0.0021 0.000 39 47 0.51720 39 48 0.16630 41 48 -0.10221 42 48 -0.12626 43 49 0.30414 45 50 -0.17612 19 Singlet-A 9.2343 134.26 0.0040 0.000 39 47 0.19090 45 50 0.48523 45 52 -0.18109 46 49 0.14183 46 50 0.36173 20 Singlet-A 9.2928 133.42 0.0088 0.000 42 47 0.10583 42 49 0.58647 43 48 -0.12356 43 51 -0.25876 PT2797S Fri Sep 30 01:53:55 2022 -24.65481 -24.65471 -24.64852 -19.17860 -19.15340 -19.15099 -19.14898 -19.13870 -19.13847 -6.87509 -1.21230 -1.16962 -1.16574 -1.07910 -1.04776 -1.04225 -1.03302 -1.03089 -1.01849 -0.60722 -0.60082 -0.56941 -0.56593 -0.55822 -0.55253 -0.54897 -0.53638 -0.51283 -0.50467 -0.45998 -0.44482 -0.43911 -0.43217 -0.41525 -0.41022 -0.40423 -0.40403 -0.39192 -0.38341 -0.37962 -0.37105 -0.35564 -0.34802 -0.34217 -0.33887 -0.33139 -0.01572 0.00084 0.01652 0.03446 0.04219 0.05557 0.07863 0.08473 0.10487 0.10937 0.11695 0.12665 0.13071 0.13862 0.14537 0.15408 0.16012 0.16395 0.17065 0.17747 0.17863 0.18600 0.19249 0.19591 0.20373 0.20917 0.21653 0.22902 0.23768 0.23825 0.25522 0.26276 0.26556 0.27457 0.27781 0.28101 0.28506 0.28917 0.29261 0.30273 0.30847 0.32585 0.33907 0.34349 0.34565 0.35408 0.36802 0.37522 0.37663 0.39925 0.40887 0.44889 0.46215 0.46643 0.48047 0.48829 0.49364 0.50176 0.51412 0.53192 0.53966 0.54527 0.56131 0.57114 0.58011 0.58164 0.60377 0.61388 0.62811 0.64410 0.68686 0.75199 0.91043 0.92549 0.93024 0.93675 0.94473 0.95447 0.96068 0.98296 0.99527 0.99911 1.01825 1.02982 1.03894 1.04831 1.06347 1.07100 1.07881 1.08312 1.10040 1.16389 1.21665 1.23429 1.23696 1.26026 1.26394 1.27701 1.28553 1.29925 1.31276 1.32470 1.33654 1.34934 1.35974 1.37112 1.38381 1.39609 1.41091 1.41263 1.42562 1.43835 1.44601 1.45518 1.47244 1.48866 1.49797 1.50950 1.51431 1.54995 1.56629 1.58384 1.60440 1.61651 1.63932 1.65208 1.70672 1.72332 1.73256 1.76405 1.79037 1.79683 1.87333 1.94094 1.96264 1.98524 2.00010 2.00987 2.01732 2.03145 2.03394 2.11255 2.18595 2.23409 2.24837 2.27987 2.29671 2.30537 2.31753 2.34242 2.37634 2.41868 2.46707 2.50002 2.53471 2.54776 2.58362 2.65626 2.68129 2.69067 2.71440 2.73559 2.79706 2.84049 3.07443 3.08916 3.09612 3.10182 3.10620 3.12788 3.15093 3.16953 3.19226 3.19747 3.22381 3.24636 3.28004 3.28409 3.29294 3.30071 3.33041 3.44603 3.62834 3.65540 3.66069 3.70587 3.73263 3.76300 3.77299 3.79630 3.80584 3.81825 3.82426 3.84250 3.86136 3.86169 3.87319 3.88503 3.89010 3.90048 3.91518 3.95241 3.97818 4.08021 4.24355 4.26770 4.38239 4.63255 4.65650 4.95435 4.96555 4.96994 4.98667 5.00641 5.03692 5.30749 5.36374 5.37072 5.37955 5.40428 5.51232 5.60163 5.61107 5.63302 5.64393 5.65798 5.78082 6.29510 6.34034 6.35377 6.39285 6.43608 6.44572 6.53201 6.60552 6.65895 14.53363 49.84642 49.85892 49.87656 49.89341 49.90986 49.93814 66.82484 66.82840 66.85191 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 0.820083 -0.391236 -0.337120 -0.351020 -0.813170 0.501352 0.566507 0.265297 0.431974 0.289714 -0.703468 0.444471 -0.680800 0.283511 0.272896 0.408518 -0.715620 0.284536 -0.573353 0.296868 -0.560583 0.260642 -0.00000 -0.3335 2.4512 -1.0877 2.7024 -55.5363 -57.6911 -58.3672 0.5474 -2.5112 4.6504 1.6619 -0.4929 -1.1690 0.5474 -2.5112 4.6504 -10.9943 3.3949 -14.2905 16.6397 29.5468 -10.3895 -13.1091 7.0823 13.2514 14.8973 -1857.0950 -667.9475 -315.3234 29.9413 54.1116 30.4923 10.6846 -5.6031 18.5100 -326.8147 -268.7991 -167.1859 -7.4791 -36.2880 -55.9232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499756 RMSD=2.331e-09 PG=C01 [X(B1F3H12O6)] 0 0.8697026501 0.4451185724 0.1407227752 0 -0.236008253 0.606745223 1.014163661 0 0.9069387925 1.4649303677 -0.7884712036 0 2.0384889216 0.3337986262 0.8983344379 0 0.7025116812 -0.8602277951 -0.6149069293 0 0.6764376271 -1.6842505945 -0.030432572 0 -0.0292380517 -0.8733094358 -1.3288270112 0 -1.1556540711 2.9680868638 -0.6760711273 0 -2.7131983693 1.4977076569 -1.3427232822 0 1.8018730098 -0.5743808391 2.521411894 0 -1.0918325002 -0.9225811473 -2.4151801634 0 -1.8683319169 -0.3216831091 -2.2642307439 0 0.6799242762 -2.8467630319 1.0375671853 0 1.2600719208 -3.603987272 0.9137159709 0 -0.7688633015 -0.7292796117 -3.3008116595 0 0.9406159256 -2.4197154457 1.8893378309 0 -3.0398327472 0.8285335014 -1.9915466078 0 -3.9505700577 0.6277432336 -1.75944776 0 -1.8725454764 2.5058975744 -0.2261946069 0 -1.4057009511 1.9055876724 0.3787847841 0 1.4730637986 -1.2917146581 3.0894383394 0 0.7859504919 -0.8917562267 3.6322913 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8697,.4451,.1407;-.236,.6067,1.0142;.9069,1.4649,-.7885;2.0385,.3338,.8983;.7025,-.8602,-.6149;.6764,-1.6843,-.0304;-.0292,-.8733,-1.3288;-1.1557,2.9681,-.6761;-2.7132,1.4977,-1.3427;1.8019,-.5744,2.5214;-1.0918,-.9226,-2.4152;-1.8683,-.3217,-2.2642;.6799,-2.8468,1.0376;1.2601,-3.604,.9137;-.7689,-.7293,-3.3008;.9406,-2.4197,1.8893;-3.0398,.8285,-1.9915;-3.9506,.6277,-1.7594;-1.8725,2.5059,-.2262;-1.4057,1.9056,.3788;1.4731,-1.2917,3.0894;.786,-.8918,3.6323; 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 CONF47 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 46 670.0691458324 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) -0.0207147631 0.000000 1.418315 0.000000 1.380146 2.300500 0.000000 1.397293 2.293742 2.324904 0.000000 1.517517 2.384680 2.340572 2.345300 0.000000 2.144961 2.678134 3.247321 2.605823 1.010596 0.000000 2.169314 2.779014 2.576000 3.269993 1.022404 1.685655 0.000000 3.336853 3.046076 2.554682 4.429535 4.255880 5.041592 4.056011 0.000000 4.018176 3.533440 3.662467 5.381037 4.213864 4.830797 3.581279 2.243298 0.000000 2.752454 2.796393 3.989364 1.874875 3.335686 3.001720 4.273952 5.614262 6.293724 0.000000 3.500123 3.851191 3.513044 4.728296 2.542546 3.064954 1.520427 4.262144 3.104318 5.732776 0.000000 3.724060 3.778138 3.615520 5.068996 3.101538 3.649972 2.135776 3.721928 2.207523 6.036277 0.993386 0.000000 3.417138 3.572982 4.687926 3.461366 2.584087 1.578629 3.161843 6.333907 6.004456 2.936713 4.331635 4.875603 0.000000 4.140672 4.469744 5.358738 4.014016 3.189949 2.217529 3.761372 7.180203 6.848773 3.472283 4.878826 5.537127 0.961925 0.000000 3.988517 4.548396 3.732924 5.161801 3.065318 3.700844 2.111046 4.550757 3.545987 6.366393 0.962298 1.565077 5.040263 5.490243 0.000000 3.357076 3.363010 4.718291 3.125580 2.959719 2.072732 3.699807 6.324878 6.256419 2.132262 4.990103 5.435445 0.987848 1.567287 5.719925 0.000000 4.469681 4.116420 4.174853 5.863917 4.330380 4.895990 3.521242 3.139792 0.987652 6.765876 2.653408 1.664262 6.043172 6.824732 3.049305 6.438661 0.000000 5.184499 4.635874 5.023850 6.558890 5.017490 5.453807 4.220834 3.802955 1.568944 7.270589 3.317510 2.343487 6.429383 7.225243 3.786895 6.820875 0.961056 0.000000 3.449835 2.797056 3.020811 4.612892 4.255915 4.908460 4.004075 0.964335 1.723305 5.526193 4.141936 3.485516 6.063264 6.960128 4.597582 6.054008 2.700477 3.193198 0.000000 2.714241 1.859806 2.627731 3.821374 3.616866 4.170096 3.540178 1.517942 2.199888 4.585807 3.987893 3.487161 5.231507 6.143933 4.570286 5.147351 3.073907 3.561079 0.971759 0.000000 3.474990 3.291176 4.791427 2.786204 3.808163 3.243808 4.685407 6.263795 6.704456 0.972285 6.084059 6.384956 2.693960 3.182096 6.795430 1.730933 7.118855 7.524083 6.050486 5.085044 0.000000 3.739692 3.185043 5.011163 3.247362 4.248135 3.749078 5.027680 6.101656 6.534857 1.538466 6.332372 6.491469 3.250521 3.869320 7.107163 2.323030 7.015951 7.335827 5.787881 4.818067 0.962695 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:.4577,-.6031,.6812;.2359,-.966,-.6718;-.5571,-1.0824,1.4845;1.7296,-1.0338,1.0676;.4497,.9109,.7836;1.167,1.3729,.242;-.4616,1.3617,.6766;-2.4616,-2.1257,.1388;-3.2245,-.2873,-.8959;3.0074,-.9354,-.3009;-1.8031,2.0655,.5466;-2.4668,1.5928,-.0216;2.3586,1.908,-.6445;2.9836,2.5366,-.271;-2.2436,2.2463,1.3828;2.8748,1.1061,-.9019;-3.5473,.6455,-.8613;-3.8909,.8604,-1.7327;-2.4286,-1.8108,-.7721;-1.4837,-1.6323,-.9121;3.4746,-.5117,-1.0408;3.2045,-.9999,-1.8253; 1.1374143 0.5430644 0.4684540 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= 4.50D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554823434410 -783.592071420097 -0.037247985687 -783.592263042223 -0.000191622126 -783.592530569362 -0.000267527139 -783.592546288520 -0.000015719158 -783.592547378864 -0.000001090345 -783.592547442856 -0.000000063992 -783.592547454608 -0.000000011752 -783.592547454683 -0.000000000075 -783.592547454772 -0.000000000089 -783.592547455 10 7.810585956204e+02 -3.199856702182e+03 9.651571280372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1361.900S Fri Sep 30 01:56:57 2022 -24.65177 -24.65064 -24.64487 -19.17540 -19.15247 -19.14995 -19.14775 -19.13748 -19.13676 -6.86303 -1.20663 -1.16484 -1.16064 -1.07560 -1.04545 -1.03985 -1.03037 -1.02824 -1.01590 -0.60355 -0.59605 -0.56691 -0.56368 -0.55552 -0.55006 -0.54544 -0.53205 -0.50837 -0.50034 -0.45843 -0.44349 -0.43711 -0.42988 -0.41323 -0.40876 -0.40259 -0.40219 -0.38992 -0.38223 -0.37729 -0.36946 -0.35514 -0.34750 -0.34173 -0.33816 -0.33054 -0.01547 0.00071 0.01602 0.03403 0.04094 0.05465 0.07805 0.08314 0.10314 0.10760 0.11407 0.12505 0.13029 0.13712 0.14374 0.15197 0.15739 0.16185 0.16743 0.17517 0.17609 0.18342 0.18942 0.19219 0.20053 0.20624 0.21143 0.22240 0.22980 0.23161 0.24691 0.25267 0.25905 0.26081 0.27123 0.27380 0.27613 0.28267 0.28754 0.29057 0.30226 0.31539 0.32452 0.32911 0.33606 0.34234 0.35232 0.36949 0.37200 0.38086 0.39130 0.41112 0.41863 0.41968 0.44196 0.45056 0.46100 0.46924 0.47249 0.48646 0.49577 0.51323 0.52355 0.53022 0.53739 0.54487 0.55145 0.56129 0.56758 0.57779 0.59101 0.61110 0.61996 0.62586 0.64507 0.65337 0.65821 0.66583 0.68394 0.68955 0.70959 0.71207 0.72018 0.75082 0.76138 0.77844 0.77946 0.79103 0.80937 0.81364 0.82788 0.84017 0.84150 0.85127 0.86539 0.88203 0.88559 0.91340 0.92038 0.93331 0.94005 0.94241 0.95196 0.96766 0.97565 0.98960 1.00637 1.00963 1.02300 1.02934 1.03966 1.04638 1.05242 1.05744 1.06951 1.08729 1.09346 1.10465 1.10759 1.11323 1.13925 1.14259 1.14844 1.15320 1.15763 1.16856 1.18693 1.19401 1.20655 1.21436 1.22117 1.23194 1.24993 1.25513 1.26901 1.27376 1.29826 1.30680 1.30930 1.32533 1.33357 1.33685 1.34749 1.36251 1.37199 1.38042 1.38981 1.40007 1.41645 1.41978 1.43174 1.44358 1.44744 1.47005 1.48208 1.49077 1.50742 1.51421 1.52940 1.53511 1.54301 1.56089 1.56623 1.57466 1.59105 1.60095 1.61081 1.62651 1.65446 1.66336 1.67212 1.68906 1.70987 1.72322 1.73940 1.74437 1.75859 1.78426 1.80742 1.82779 1.84065 1.88063 1.90389 1.94815 1.97455 2.00509 2.03397 2.08489 2.13550 2.17616 2.18371 2.20563 2.22933 2.23176 2.24008 2.27384 2.28395 2.35188 2.37823 2.50334 2.56266 2.59968 2.63756 2.66194 2.68028 2.71237 2.72578 2.75307 2.76282 2.77120 2.78339 2.80320 2.81411 2.81989 2.86799 2.89953 2.97486 3.04152 3.09069 3.11690 3.13163 3.16015 3.17791 3.18226 3.20490 3.22811 3.23955 3.26933 3.28734 3.31453 3.32341 3.34667 3.36612 3.36960 3.38120 3.39052 3.40070 3.41268 3.42083 3.45135 3.45969 3.46917 3.47853 3.49565 3.51723 3.53819 3.56425 3.61028 3.62814 3.65716 3.70013 3.75487 3.75634 3.79158 3.80285 3.82450 3.94991 3.98975 4.00320 4.00936 4.01662 4.04030 4.13032 4.16104 4.16539 4.17348 4.20152 4.22092 4.25108 4.27446 4.28552 4.29432 4.31517 4.33177 4.37843 4.60244 4.61032 4.61699 4.62684 4.63874 4.64896 4.66451 4.67517 4.70208 4.71577 4.72931 4.73582 4.74757 4.76834 4.79089 4.80454 4.82158 4.83605 4.83898 4.84936 4.90276 4.91826 4.93082 4.94414 4.97627 4.97700 5.00093 5.04363 5.06001 5.07115 5.07233 5.09007 5.10567 5.11109 5.13631 5.14221 5.15704 5.17353 5.17907 5.19182 5.22835 5.23076 5.24177 5.26821 5.27587 5.27907 5.28610 5.29755 5.35488 5.37448 5.38058 5.40511 5.41216 5.42751 5.43822 5.45716 5.46171 5.49249 5.50113 5.51969 5.55188 5.56340 5.56975 5.59053 5.59456 5.60124 5.61041 5.65936 5.67908 5.70783 5.72449 5.73571 5.75429 5.77163 5.77737 5.79562 5.82433 5.87590 5.93697 6.08953 6.42381 6.46170 6.49097 6.51475 6.53614 6.59941 6.64474 6.64911 6.65193 6.66886 6.70124 6.71965 6.74801 6.76058 6.76294 6.80585 6.87126 6.89942 6.91923 6.93742 6.94191 6.94808 6.95691 6.98499 7.00650 7.01043 7.03267 7.03696 7.06004 7.08123 7.09332 7.13637 7.19135 7.24357 7.33307 7.37009 7.43917 7.44224 7.47669 7.64369 8.02207 8.05402 14.35678 14.36040 14.36774 14.37963 14.38100 14.38409 14.39588 14.40318 14.40891 14.41786 14.42913 14.43261 14.44178 14.44732 14.44947 14.46447 14.47619 14.59941 14.64468 14.65044 14.65689 14.65891 14.66212 14.79277 14.93927 15.02857 15.03109 15.04761 15.06591 15.09012 16.02241 19.33037 19.34973 19.36138 19.36762 19.38526 19.38973 19.41502 19.43099 19.45335 19.47608 19.49705 19.53967 19.60241 19.60392 19.61800 49.98939 49.99195 50.00259 50.01722 50.02354 50.09376 66.99071 67.06162 67.08011 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 1.097682 -0.407795 -0.339976 -0.392401 -1.108444 0.561173 0.655557 0.250763 0.463645 0.312253 -0.724840 0.487442 -0.693159 0.239731 0.234146 0.447322 -0.708624 0.236896 -0.586061 0.309637 -0.565436 0.230488 -0.00000 -0.3144 2.5214 -1.0984 2.7682 -54.6860 -57.2116 -57.9431 0.6162 -2.4997 4.4868 1.9275 -0.5980 -1.3295 0.6162 -2.4997 4.4868 -10.0003 4.1807 -13.7978 15.4981 28.7073 -10.6216 -12.5433 6.7040 12.5930 14.0760 -1830.0277 -664.2682 -314.1786 28.9186 50.6619 31.3182 9.9009 -5.5257 18.1348 -326.5002 -268.4835 -165.7127 -6.7909 -34.3884 -54.3224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5925475 RMSD=1.959e-09 Dipole=-0.5620122,-0.8968736,-0.256684 Quadrupole=-2.6702917,-0.534869,3.2051607,-2.7402774,-0.1219045,0.1925067 PG=C01 [X(B1F3H12O6)] 0 0.8697026501 0.4451185724 0.1407227752 0 -0.236008253 0.606745223 1.014163661 0 0.9069387925 1.4649303677 -0.7884712036 0 2.0384889216 0.3337986262 0.8983344379 0 0.7025116812 -0.8602277951 -0.6149069293 0 0.6764376271 -1.6842505945 -0.030432572 0 -0.0292380517 -0.8733094358 -1.3288270112 0 -1.1556540711 2.9680868638 -0.6760711273 0 -2.7131983693 1.4977076569 -1.3427232822 0 1.8018730098 -0.5743808391 2.521411894 0 -1.0918325002 -0.9225811473 -2.4151801634 0 -1.8683319169 -0.3216831091 -2.2642307439 0 0.6799242762 -2.8467630319 1.0375671853 0 1.2600719208 -3.603987272 0.9137159709 0 -0.7688633015 -0.7292796117 -3.3008116595 0 0.9406159256 -2.4197154457 1.8893378309 0 -3.0398327472 0.8285335014 -1.9915466078 0 -3.9505700577 0.6277432336 -1.75944776 0 -1.8725454764 2.5058975744 -0.2261946069 0 -1.4057009511 1.9055876724 0.3787847841 0 1.4730637986 -1.2917146581 3.0894383394 0 0.7859504919 -0.8917562267 3.6322913