Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization acidity/ CONF2 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6615,-.0966,-.1813;-2.9596,-.5703,-.3745;-1.6939,1.3109,-.1074;-1.1367,-.6002,1.0278;-.7761,-.5418,-1.266;-1.2602,-.5633,-2.093;.371,-2.6771,.5204;-.0021,2.4513,.4179;.6561,.0465,1.9408;2.9183,-.8263,.0808;2.6463,-.1615,-.5839;1.6951,1.0386,-1.5999;.8602,.5476,-1.602;2.325,-1.5758,-.0895;1.5364,1.7349,-.9339;.9259,2.663,.5664;1.2127,1.9842,1.2107;.7527,-2.6987,-.3597;.2224,-2.0243,-.8229;1.5271,.4216,2.1075;2.1123,-.0406,1.4678; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141415/Gau-17600.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141415/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 8 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.3953 1.4098 1.411 1.4693 2.1069 0.9585 1.9942 1.8415 0.9595 0.9634 0.9629 0.9786 0.971 1.7862 1.8378 0.9686 0.9765 1.9509 1.8668 0.9789 1.8288 0.975 0.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 1 6 6 13 3 11 11 14 10 11 11 13 10 12 8 8 15 16 7 7 14 9 9 17 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 8 6 13 19 13 19 19 16 14 21 21 12 13 15 15 18 16 15 17 17 20 14 19 19 17 21 21 108.9542 110.0866 110.8316 108.6601 110.7981 107.4778 122.3456 109.8401 116.9583 113.1421 106.3384 117.6067 92.0297 158.578 103.6118 95.9286 101.5356 164.3546 96.6767 99.9476 102.8777 163.9569 162.8972 94.697 103.3747 95.0724 164.9331 100.4078 101.761 96.0846 95.3038 104.0603 100.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 5 5 10 5 5 10 13 19 21 13 19 21 12 18 20 12 18 20 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 175.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.3518 169.3585 170.7585 176.9165 183.2826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 6 6 13 13 3 3 14 21 11 21 11 11 14 14 10 10 11 13 10 10 12 12 8 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 10 10 10 10 10 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 3 3 3 5 5 5 5 5 5 5 5 5 8 12 12 12 12 12 12 18 18 18 18 18 18 16 16 11 11 14 14 20 20 20 20 12 12 15 15 18 18 16 16 17 17 20 20 8 8 8 6 13 19 6 13 19 6 13 19 16 11 15 11 15 11 15 7 14 7 14 7 14 15 17 12 12 18 18 9 17 9 17 13 15 16 16 7 19 8 17 20 20 9 21 172.1785 52.2277 -65.6358 35.2867 156.5541 -98.3405 -85.7961 35.4712 140.5766 155.6217 -83.1109 21.9945 18.4155 95.8789 -4.4272 -139.5837 120.1102 -19.9942 -120.3003 -1.3536 -101.9428 -131.5112 127.8997 117.9059 17.3168 38.934 -57.423 58.8072 -44.6081 -55.2002 43.8841 83.4656 -12.9509 -20.897 -117.3135 -36.5224 67.8573 -66.5049 32.7707 -66.4124 36.7666 -51.2472 52.6572 47.7833 -48.2788 -40.0624 65.3503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 667.9501251089 21 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= 286 RedAO= T EigKep= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00401 0.00695 0.00809 0.00831 0.00952 0.01087 0.01491 0.01725 0.01937 0.02590 0.03139 0.03452 0.03647 0.04024 0.04650 0.04942 0.05015 0.05174 0.05213 0.05607 0.06037 0.06102 0.06489 0.06625 0.06999 0.08072 0.08098 0.08957 0.09758 0.09899 0.10289 0.11030 0.12348 0.12500 0.14774 0.15595 0.16755 0.17965 0.19462 0.20397 0.21733 0.33910 0.41450 0.43637 0.47174 0.47561 0.47866 0.49096 0.50710 0.51305 0.51947 0.52316 0.55219 0.55751 0.55781 0.59841 -3.44531066e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65277 2.68711 2.70024 2.78031 3.67076 1.81540 3.61166 3.47865 1.82218 1.83209 1.83162 1.85310 1.84169 3.49226 3.51814 1.84180 1.84967 3.67327 3.56890 1.85198 3.53395 1.85042 1.85522 1.90810 1.92643 1.92815 1.88656 1.93780 1.87628 2.19679 1.90568 2.04238 1.88834 1.95236 2.06244 1.60276 2.77008 1.80506 1.66985 1.75855 2.85376 1.71841 1.78469 1.79466 2.81380 2.80271 1.66632 1.79567 1.67578 2.82112 1.80781 1.76554 1.68869 1.67945 1.81208 1.78545 3.07150 2.87683 2.92168 2.97896 3.06836 3.21272 3.06839 0.97083 -1.08310 0.52725 2.76684 -1.73872 -1.59274 0.64685 2.42448 2.63028 -1.41332 0.36431 0.10222 1.59106 -0.20729 -2.44906 2.03577 -0.33048 -2.12883 0.02104 -1.79037 -2.14239 2.32939 2.08656 0.27515 0.79029 -0.91078 1.04213 -0.74695 -0.96289 0.75729 1.44612 -0.25238 -0.36796 -2.06646 -0.64482 1.19104 -1.17550 0.60056 -1.12670 0.67523 -0.87066 0.93770 0.82054 -0.87305 -0.64741 1.19656 0.00004 0.00009 -0.00006 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00007 0.00012 -0.00013 0.00000 -0.00025 -0.00039 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00051 0.00002 0.00000 0.00004 0.00004 -0.00009 0.00001 -0.00003 0.00002 -0.00021 -0.00008 0.00024 -0.00021 0.00037 -0.00044 0.00013 0.00047 0.00006 -0.00001 0.00018 0.00014 0.00000 -0.00022 0.00002 -0.00016 0.00002 -0.00028 -0.00008 0.00004 0.00006 -0.00010 0.00008 -0.00001 0.00017 0.00000 -0.00005 -0.00011 0.00047 -0.00003 -0.00018 0.00024 0.00001 0.00050 0.00042 0.00040 -0.00074 -0.00010 0.00004 -0.00072 -0.00007 0.00006 -0.00073 -0.00008 0.00005 -0.00125 -0.00021 0.00004 0.00029 0.00054 -0.00005 0.00020 -0.00007 -0.00000 0.00052 0.00059 0.00021 0.00027 0.00097 0.00100 0.00007 -0.00012 0.00044 0.00049 0.00016 -0.00001 0.00008 -0.00008 0.00005 0.00002 -0.00017 -0.00022 -0.00097 -0.00091 0.00041 0.00029 -0.00050 -0.00021 0.00012 0.00016 0.00004 0.00015 -0.00027 0.00023 -0.00083 0.00002 -0.00058 0.00017 0.00001 0.00006 0.00001 -0.00003 0.00001 -0.00032 0.00084 0.00005 0.00003 0.00029 -0.00041 0.00006 -0.00041 0.00001 0.00004 -0.00004 0.00013 -0.00010 0.00010 -0.00008 -0.00000 -0.00031 -0.00011 0.00022 -0.00002 -0.00005 -0.00017 0.00017 0.00013 0.00003 -0.00009 -0.00006 0.00014 -0.00071 -0.00020 -0.00007 0.00010 0.00024 0.00004 -0.00005 -0.00004 0.00062 -0.00011 0.00002 -0.00011 -0.00025 -0.00000 -0.00038 -0.00034 -0.00040 0.00025 0.00058 -0.00003 -0.00043 0.00006 -0.00014 -0.00014 -0.00002 -0.00000 0.00029 0.00015 0.00017 0.00046 0.00008 0.00010 0.00039 0.00043 0.00010 0.00039 -0.00009 0.00021 -0.00010 0.00019 -0.00034 -0.00020 -0.00004 0.00010 -0.00008 0.00006 -0.00006 -0.00002 0.00012 0.00020 0.00043 0.00033 0.00010 0.00036 0.00006 0.00033 -0.00039 -0.00070 0.00040 -0.00043 -0.00005 -0.00008 -0.00023 -0.00029 0.00005 0.00003 -0.00020 -0.00033 0.00004 0.00010 -0.00034 0.00035 -0.00095 0.00002 -0.00083 -0.00022 0.00000 0.00006 0.00001 -0.00002 0.00000 -0.00037 0.00079 0.00006 0.00003 0.00028 -0.00042 0.00010 -0.00093 0.00003 0.00005 0.00001 0.00017 -0.00019 0.00011 -0.00011 0.00002 -0.00052 -0.00020 0.00047 -0.00023 0.00032 -0.00061 0.00030 0.00059 0.00009 -0.00010 0.00012 0.00028 -0.00071 -0.00042 -0.00005 -0.00006 0.00027 -0.00024 -0.00014 0.00000 0.00068 -0.00021 0.00010 -0.00012 -0.00007 -0.00000 -0.00042 -0.00045 0.00006 0.00021 0.00040 0.00021 -0.00042 0.00056 0.00028 0.00026 -0.00076 -0.00010 0.00033 -0.00057 0.00009 0.00052 -0.00064 0.00002 0.00045 -0.00082 -0.00011 0.00043 0.00020 0.00074 -0.00015 0.00039 -0.00041 -0.00020 0.00048 0.00069 0.00013 0.00033 0.00091 0.00098 0.00020 0.00008 0.00087 0.00082 0.00026 0.00035 0.00015 0.00024 -0.00035 -0.00068 0.00023 -0.00065 -0.00102 -0.00099 0.00018 0.00001 -0.00045 -0.00018 -0.00008 -0.00017 2.65280 2.68721 2.69990 2.78066 3.66980 1.81541 3.61083 3.47843 1.82218 1.83215 1.83163 1.85308 1.84169 3.49189 3.51893 1.84186 1.84971 3.67355 3.56849 1.85207 3.53302 1.85045 1.85527 1.90810 1.92660 1.92797 1.88666 1.93769 1.87630 2.19627 1.90548 2.04284 1.88811 1.95268 2.06183 1.60306 2.77068 1.80515 1.66975 1.75867 2.85404 1.71771 1.78427 1.79461 2.81374 2.80298 1.66608 1.79553 1.67578 2.82179 1.80760 1.76563 1.68857 1.67937 1.81207 1.78503 3.07104 2.87689 2.92189 2.97936 3.06857 3.21230 3.06895 0.97111 -1.08284 0.52649 2.76674 -1.73839 -1.59330 0.64694 2.42500 2.62963 -1.41331 0.36475 0.10140 1.59095 -0.20686 -2.44886 2.03651 -0.33063 -2.12844 0.02063 -1.79057 -2.14191 2.33008 2.08668 0.27549 0.79120 -0.90980 1.04233 -0.74687 -0.96202 0.75811 1.44638 -0.25203 -0.36781 -2.06622 -0.64516 1.19037 -1.17527 0.59991 -1.12772 0.67424 -0.87048 0.93771 0.82009 -0.87323 -0.64749 1.19639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.001233 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.722567e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 8 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.4038 1.422 1.4289 1.4713 1.9425 0.9607 1.9112 1.8408 0.9643 0.9695 0.9693 0.9806 0.9746 1.848 1.8617 0.9746 0.9788 1.9438 1.8886 0.98 1.8701 0.9792 0.9817 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 1 6 6 13 3 11 11 14 10 11 11 13 10 12 8 8 15 16 7 7 14 9 9 17 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 8 6 13 19 13 19 19 16 14 21 21 12 13 15 15 18 16 15 17 17 20 14 19 19 17 21 21 109.3258 110.3763 110.4749 108.0917 111.028 107.5028 125.867 109.1874 117.0196 108.1937 111.8618 118.1692 91.8314 158.714 103.4222 95.6754 100.7574 163.5084 98.4578 102.255 102.8265 161.2186 160.5837 95.4731 102.8841 96.0151 161.6381 103.58 101.1577 96.7547 96.2252 103.8243 102.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 5 5 10 5 5 13 19 21 13 19 12 18 20 12 18 8 9 1 8 9 -1 -1 -1 -2 -2 175.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.83 167.4001 170.6816 175.804 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 6 6 13 13 3 3 14 21 11 21 11 11 14 14 10 10 11 13 10 10 12 12 8 15 16 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 10 10 10 10 10 10 10 10 11 11 12 12 14 14 15 15 16 16 17 3 3 3 5 5 5 5 5 5 5 5 5 8 12 12 12 12 12 12 18 18 18 18 18 18 16 16 11 11 14 14 20 20 20 20 12 12 15 15 18 18 16 16 17 17 20 8 8 8 6 13 19 6 13 19 6 13 19 16 11 15 11 15 11 15 7 14 7 14 7 14 15 17 12 12 18 18 9 17 9 17 13 15 16 16 7 19 8 17 20 20 9 175.8056 55.6245 -62.0571 30.2093 158.5281 -99.6211 -91.2571 37.0617 138.9124 150.7037 -80.9775 20.8732 5.8567 91.1611 -11.8769 -140.321 116.641 -18.9348 -121.9728 1.2053 -102.5805 -122.75 133.4642 119.551 15.7651 45.2805 -52.1836 59.7096 -42.7971 -55.1697 43.3893 82.8568 -14.4603 -21.0825 -118.3997 -36.9453 68.2418 -67.351 34.4093 -64.5551 38.6877 -49.8851 53.7264 47.0137 -50.0218 -37.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220822201 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6615,-.0966,-.1813;-2.9596,-.5703,-.3745;-1.6939,1.3109,-.1074;-1.1367,-.6002,1.0278;-.7761,-.5418,-1.266;-1.2602,-.5633,-2.093;.371,-2.6771,.5204;-.0021,2.4513,.4179;.6561,.0465,1.9408;2.9183,-.8262,.0808;2.6463,-.1615,-.5839;1.6951,1.0386,-1.5999;.8602,.5476,-1.602;2.325,-1.5758,-.0895;1.5364,1.7349,-.9339;.9259,2.663,.5664;1.2127,1.9842,1.2107;.7527,-2.6987,-.3597;.2224,-2.0243,-.8229;1.5271,.4216,2.1074;2.1123,-.0406,1.4678; 0.000000 1.395296 0.000000 1.409757 2.283001 0.000000 1.411013 2.300028 2.291564 0.000000 1.469286 2.358764 2.370059 2.322727 0.000000 2.008360 2.416981 2.764664 3.123464 0.958512 0.000000 3.358909 4.041307 4.534477 2.616074 3.011081 3.736148 0.000000 3.099137 4.301771 2.106888 3.312287 3.520426 4.120147 5.142969 0.000000 3.145674 4.337565 3.363967 2.113325 3.561057 4.507321 3.084945 2.921545 0.000000 4.644988 5.901115 5.086792 4.170281 3.942503 4.717460 3.179291 4.402823 3.055999 0.000000 4.327087 5.624745 4.607910 4.135392 3.510345 4.207069 3.567178 3.852901 3.221603 0.978608 0.000000 3.816787 5.075133 3.713121 4.196392 2.952240 3.397482 4.478334 2.991294 3.821067 2.792618 1.837770 0.000000 2.965201 4.165082 3.056183 3.495857 1.994228 2.443590 3.891325 2.906560 3.583919 2.992487 2.174736 0.968587 0.000000 4.253067 5.386973 4.948199 3.766096 3.474179 4.229968 2.324455 4.678706 3.088581 0.971002 1.532246 3.084337 2.990290 0.000000 3.761263 5.083405 3.361213 4.055413 3.262031 3.800769 4.789443 2.169686 3.448123 3.082026 2.225082 0.976508 1.520962 3.506501 0.000000 3.856071 5.141705 3.024231 3.887936 4.065121 4.718117 5.369038 0.963358 2.967791 4.047259 3.501588 2.814815 3.030101 4.511638 1.866801 0.000000 3.811652 5.142655 3.261824 3.497515 4.058335 4.849707 4.786695 1.523981 2.144160 3.476237 3.143258 3.004391 3.177995 3.949809 2.183179 0.978873 0.000000 3.554011 4.279200 4.703821 3.146163 2.794792 3.408239 0.959531 5.262780 3.582975 2.896550 3.173836 4.048923 3.477520 1.950908 4.538787 5.443831 4.960538 0.000000 2.770704 3.527132 3.912485 2.701880 1.841528 2.438419 1.500877 4.649857 3.480583 3.085427 3.066310 3.486258 2.761940 2.271526 3.983761 4.939215 4.602626 0.974967 0.000000 3.959101 5.222537 4.008942 3.050575 4.196803 5.136445 3.668389 3.051694 0.962900 2.756750 2.972546 3.762087 3.771039 3.074492 3.312799 2.785716 1.828849 4.052450 4.033781 0.000000 4.118819 5.422124 4.335360 3.326138 4.008483 4.932201 3.298623 3.432597 1.533616 1.786242 2.123544 3.278675 3.367139 2.197090 3.041781 3.087007 2.230504 3.500520 3.571287 0.982428 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7433,-.0992,-.035;-3.1009,.2211,-.0704;-1.6056,-1.4922,.1322;-1.1258,.2731,-1.2478;-1.0634,.6258,1.0471;-1.6506,.7125,1.7997;.0569,2.5868,-.9445;.2588,-2.4645,.0009;.8327,-.2638,-1.8329;2.7187,1.186,.0854;2.4396,.6041,.821;1.5064,-.5372,1.9183;.6281,-.1681,1.7438;2.027,1.8668,.0574;1.5162,-1.3447,1.3693;1.2163,-2.5709,-.006;1.5058,-1.97,-.7224;.3155,2.7977,-.0448;-.1906,2.14,.4669;1.7549,-.5405,-1.8356;2.1953,.0909,-1.2251; 0.9772244 0.6884400 0.5617619 -24.51133 -24.50452 -24.50125 -19.00875 -19.00049 -18.99296 -18.99170 -18.98934 -18.98845 -6.71760 -1.06422 -1.02117 -1.01591 -0.90426 -0.89546 -0.88577 -0.88083 -0.87980 -0.86706 -0.44474 -0.41735 -0.40682 -0.40325 -0.39810 -0.39772 -0.39140 -0.36735 -0.36362 -0.31232 -0.29051 -0.28497 -0.28446 -0.28186 -0.27272 -0.26882 -0.26578 -0.25206 -0.24856 -0.23198 -0.22713 -0.20523 -0.19577 -0.19390 -0.19025 -0.18759 -0.18038 0.10060 0.12793 0.13908 0.14296 0.19131 0.19372 0.20390 0.20983 0.22621 0.24143 0.24414 0.25144 0.26075 0.26244 0.26863 0.28108 0.29251 0.30022 0.30648 0.31617 0.31984 0.32725 0.33269 0.34051 0.34127 0.35684 0.36160 0.37052 0.37625 0.38154 0.38448 0.39228 0.39337 0.39791 0.40297 0.40865 0.41195 0.42006 0.43419 0.43953 0.44674 0.46033 0.48379 0.49090 0.51048 0.51236 0.52853 0.56321 0.56745 0.58552 0.59667 0.61563 0.62048 0.63058 0.63216 0.65238 0.65831 0.66314 0.67601 0.68909 0.69286 0.70001 0.71942 0.74625 0.75942 0.76577 0.76837 0.77902 0.80438 0.89229 1.06485 1.08115 1.09522 1.09591 1.10908 1.11231 1.11522 1.13144 1.14413 1.15098 1.16390 1.18175 1.18597 1.19481 1.20842 1.21589 1.23727 1.24740 1.26716 1.29339 1.34459 1.37568 1.38933 1.40036 1.41899 1.42715 1.43568 1.46325 1.47708 1.48450 1.48516 1.50287 1.50843 1.51513 1.52726 1.53677 1.55211 1.55685 1.57006 1.57473 1.57745 1.59883 1.60567 1.62028 1.62458 1.63141 1.67042 1.67951 1.69182 1.71814 1.73997 1.76281 1.80540 1.80926 1.82250 1.86568 1.89189 1.90248 1.92686 1.95859 2.11398 2.15305 2.18176 2.21639 2.23504 2.25892 2.27659 2.30505 2.33247 2.38384 2.42175 2.43062 2.45621 2.49274 2.50542 2.52335 2.57739 2.68405 2.75215 2.76140 2.79860 2.81783 2.82785 2.84691 2.86470 2.88784 2.90767 2.92416 3.17692 3.21216 3.22996 3.24239 3.24832 3.26044 3.27079 3.27347 3.28363 3.29283 3.30063 3.34587 3.35897 3.46132 3.47027 3.48188 3.49482 3.50949 3.63866 3.79668 3.81853 3.84921 3.87373 3.90405 3.92659 3.93490 3.94436 3.95778 3.97039 3.97655 4.01046 4.01449 4.02998 4.04881 4.05609 4.05986 4.07704 4.10210 4.11319 4.23803 4.37848 4.39711 4.49420 4.78867 4.79489 5.13863 5.15457 5.16047 5.17546 5.21194 5.22265 5.42362 5.48968 5.51709 5.55517 5.56335 5.61652 5.69044 5.77956 5.79889 5.82422 5.84670 5.89324 6.43849 6.45991 6.46931 6.51989 6.54809 6.57752 6.58521 6.73308 6.74184 14.69671 50.01990 50.03632 50.04976 50.05627 50.06581 50.09055 66.96372 66.97919 66.98567 1-A. -2.0095 1.4118 0.7779 2.5761 -96.0435 -83.6863 -70.9315 -0.7451 -4.0576 -0.8965 -12.4897 -0.1326 12.6223 -0.7451 -4.0576 -0.8965 -14.1809 -3.8262 0.8816 -25.6822 -5.2724 9.2084 -32.5001 13.8962 -8.6827 -4.8444 -1514.7017 -1068.6663 -517.3496 -42.1812 -6.3522 31.7629 -25.1716 -15.0048 3.4551 -396.7922 -313.5323 -200.7514 0.8762 -0.7225 13.7903 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; 0.000000 1.403784 0.000000 1.421957 2.305159 0.000000 1.428907 2.325771 2.307742 0.000000 1.471278 2.362240 2.384955 2.339014 0.000000 2.004144 2.383252 2.813357 3.122638 0.960667 0.000000 3.210458 3.883084 4.391961 2.381248 2.993560 3.700449 0.000000 3.005310 4.188134 1.942482 3.306239 3.445816 4.061942 5.066614 0.000000 2.991780 4.175179 3.167213 1.945464 3.508086 4.448336 2.992928 2.917873 0.000000 4.593392 5.858708 5.036429 4.047144 3.962643 4.779108 3.207858 4.469481 3.093300 0.000000 4.275054 5.584164 4.570013 4.025485 3.506753 4.259741 3.566603 3.918379 3.242532 0.980619 0.000000 3.745176 5.014245 3.676717 4.108943 2.875738 3.398805 4.429117 3.011131 3.797129 2.815794 1.861722 0.000000 2.893484 4.099737 3.029033 3.420104 1.911208 2.437818 3.843012 2.900774 3.550607 3.041874 2.224789 0.974638 0.000000 4.209707 5.350088 4.913840 3.637970 3.513520 4.299522 2.363976 4.733780 3.109094 0.974581 1.534635 3.102335 3.036124 0.000000 3.701358 5.028186 3.305321 4.011755 3.199307 3.796250 4.763357 2.203621 3.464309 3.139054 2.279839 0.978805 1.526940 3.559053 0.000000 3.765594 5.039814 2.867524 3.865230 3.998423 4.677450 5.327000 0.969501 2.998334 4.127058 3.574817 2.830486 3.028440 4.580919 1.888582 0.000000 3.728686 5.051880 3.093832 3.463957 4.031935 4.844179 4.775736 1.524500 2.197673 3.570820 3.227801 3.028919 3.198553 4.038324 2.217001 0.980024 0.000000 3.448744 4.181067 4.613683 2.951934 2.795972 3.416112 0.964254 5.203157 3.492662 2.883622 3.142691 3.995289 3.435801 1.943812 4.508413 5.406989 4.950989 0.000000 2.691569 3.463132 3.853996 2.567362 1.840822 2.445642 1.501345 4.584596 3.402673 3.075397 3.030267 3.410336 2.695591 2.277055 3.933411 4.890141 4.586587 0.979198 0.000000 3.818944 5.075818 3.810183 2.893701 4.157916 5.107006 3.614649 3.050949 0.969253 2.812748 3.013596 3.761358 3.765412 3.114242 3.342432 2.817177 1.870084 3.993560 3.981854 0.000000 4.016815 5.321103 4.196121 3.171180 4.008035 4.955270 3.277945 3.462011 1.535581 1.848026 2.176061 3.305835 3.401098 2.244403 3.097261 3.139262 2.289799 3.467132 3.548595 0.981743 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6846,-.068,-.024;-3.049,.2591,-.0682;-1.5414,-1.4809,.0477;-1.0257,.3852,-1.2082;-1.0352,.5873,1.122;-1.6753,.6911,1.8307;-.009,2.5194,-.9214;.1372,-2.4579,.0147;.7157,-.2481,-1.8009;2.7358,1.1783,.0574;2.4567,.6012,.7994;1.4904,-.5437,1.9046;.6008,-.1779,1.7472;2.0511,1.8717,.0402;1.4792,-1.3734,1.3854;1.0949,-2.6082,.0091;1.4011,-2.0393,-.7278;.3149,2.742,-.0409;-.1666,2.0899,.5085;1.6304,-.5641,-1.8541;2.1279,.0601,-1.2825; 0.9786260 0.7151954 0.5810081 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -7.90578555e-01 5.55457967e-01 3.06050164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000908709 -0.001117982 -0.002212781 -0.007364657 -0.003277070 -0.002469928 0.002409778 0.009453881 0.000937762 0.006804171 -0.003106202 0.007569583 0.005613202 -0.000870802 -0.002425317 -0.001860644 -0.000095158 -0.001373510 -0.002620441 -0.000602223 0.003884923 -0.006045126 -0.000860997 -0.000817716 -0.005575504 -0.002645987 -0.000721283 0.002310136 0.000781199 0.002313642 0.000144490 0.001103437 -0.002548937 0.003719453 -0.000593019 -0.000950145 -0.005131031 -0.002566331 -0.000080896 -0.001292775 -0.003441351 -0.001454944 -0.000346886 0.003077245 0.000832560 0.003051197 0.001548816 -0.001821070 0.000727204 -0.000519470 0.002604413 0.004775672 -0.001465052 -0.000719897 -0.003544824 0.003844166 -0.001953484 0.001867714 0.002901572 0.001607817 0.001450159 -0.001548674 -0.000200792 0.009453881 0.003139547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.059028175707 -783.059030285420 -0.000002109713 -783.059030260878 0.000000024542 -783.059030323690 -0.000000062813 -783.059030324106 -0.000000000416 -783.059030324169 -0.000000000063 -783.059030324191 -0.000000000021 -783.059030324 7 7.806866427550e+02 -3.218419528299e+03 9.817194549819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT5362.300S Wed Jun 28 08:45:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.034496 -0.403672 -0.456966 -0.509953 -0.885032 0.270338 0.248645 0.292048 0.284865 -0.756656 0.368110 -0.729162 0.350528 0.373435 0.376282 -0.695924 0.383161 -0.619445 0.368811 -0.708581 0.414672 -1.00000 -24.51858 -24.51149 -24.50844 -19.00658 -19.00571 -18.98752 -18.98664 -18.98458 -18.98357 -6.72864 -1.06742 -1.02641 -1.02150 -0.90077 -0.88812 -0.88714 -0.87416 -0.87350 -0.86117 -0.45040 -0.41447 -0.40469 -0.39974 -0.39267 -0.39236 -0.38682 -0.36924 -0.36713 -0.31613 -0.29389 -0.29069 -0.28467 -0.27933 -0.27240 -0.26731 -0.26238 -0.25422 -0.24775 -0.23762 -0.23131 -0.20301 -0.19890 -0.19037 -0.18451 -0.18166 -0.17472 0.10003 0.12922 0.13987 0.14180 0.19340 0.19732 0.20697 0.21209 0.22799 0.24350 0.24684 0.25629 0.26304 0.26497 0.27126 0.28403 0.29261 0.30237 0.31096 0.31655 0.32124 0.33077 0.33470 0.34201 0.34399 0.35992 0.36231 0.36782 0.37638 0.37735 0.38278 0.39119 0.39318 0.39824 0.40442 0.40782 0.41331 0.42315 0.42731 0.43557 0.44293 0.45328 0.47686 0.49133 0.50034 0.51137 0.51961 0.56360 0.56708 0.57908 0.59719 0.60886 0.62211 0.62907 0.63387 0.65083 0.65777 0.66643 0.67564 0.69292 0.69608 0.70673 0.72162 0.74811 0.75914 0.76073 0.76613 0.78144 0.80037 0.88984 1.05965 1.07743 1.09725 1.09885 1.10844 1.11607 1.11895 1.13486 1.14202 1.15320 1.16808 1.18131 1.18541 1.19468 1.21062 1.22128 1.24061 1.25572 1.27178 1.29349 1.34937 1.38399 1.39257 1.40821 1.42154 1.42663 1.43333 1.45838 1.48030 1.48198 1.48707 1.50384 1.51007 1.51383 1.53135 1.53948 1.54401 1.55427 1.57094 1.57260 1.57584 1.59210 1.60355 1.61464 1.62485 1.63651 1.67383 1.68878 1.70055 1.72003 1.75048 1.77379 1.81039 1.81659 1.82324 1.86790 1.89682 1.90422 1.92730 1.96106 2.10927 2.14940 2.17957 2.20514 2.23384 2.29557 2.31726 2.33423 2.34103 2.37670 2.40040 2.41872 2.47101 2.48229 2.49526 2.51356 2.55833 2.68116 2.73796 2.75464 2.79189 2.80682 2.82810 2.84860 2.86333 2.89393 2.90439 2.92955 3.16936 3.21897 3.22963 3.24103 3.24990 3.26116 3.26933 3.27613 3.28733 3.29461 3.30460 3.34082 3.35180 3.46316 3.46969 3.48232 3.49333 3.50796 3.63222 3.79462 3.81547 3.84234 3.87385 3.90173 3.92232 3.93236 3.93843 3.96125 3.96812 3.97033 4.00343 4.01759 4.03016 4.04568 4.05539 4.06021 4.07316 4.08825 4.10313 4.21983 4.35448 4.37011 4.47471 4.77863 4.78470 5.14423 5.15867 5.16578 5.17963 5.20971 5.22913 5.41898 5.48564 5.51843 5.55337 5.56927 5.61562 5.68256 5.76635 5.79021 5.81947 5.83180 5.87939 6.43945 6.45553 6.47023 6.52292 6.54587 6.57642 6.60015 6.74193 6.76325 14.66585 50.01796 50.04032 50.05161 50.05740 50.06382 50.08564 66.95784 66.97484 66.98079 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 B F F F O H H H H O H O H H H O H O H O H 1.021078 -0.392833 -0.454748 -0.511207 -0.883075 0.278115 0.253422 0.292144 0.287144 -0.729725 0.359511 -0.719377 0.352915 0.358517 0.362715 -0.680263 0.364368 -0.618247 0.364596 -0.696115 0.391067 -1.00000 -1.01920810e+00 5.52050463e-01 3.68268109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5906 1.4032 0.9360 3.0913 -94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560 -10.9845 -0.9288 11.9133 -0.9073 -4.1572 -0.7560 -17.6211 0.0171 1.7304 -25.1042 -7.8197 8.4413 -32.6997 13.7079 -7.4944 -3.9292 -1445.6571 -1068.1771 -523.6516 -46.7944 -10.7779 29.8259 -22.1168 -15.0611 2.3226 -380.1312 -298.5342 -201.9706 2.1906 -1.0639 13.2899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0590303 2.501E-9 3.836E-5 -8.6738382,-0.2891412,8.9629794,-0.4409582,1.3141151,-1.8404967 C01 [X(B1F3H11O6)] -0.9039848 -0.5835743 -0.5669381 0.000041351 -0.000094344 0.000085419 -0.000034924 -0.000004371 -0.000013366 -0.000004600 0.000113599 0.000014059 -0.000018703 0.000020009 -0.000049342 0.000038406 0.000052858 -0.000007063 -0.000005196 -0.000029865 -0.000006519 -0.000017839 0.000007606 0.000013196 -0.000049707 -0.000040408 -0.000040300 -0.000009332 0.000001242 -0.000011409 0.000051026 0.000026268 0.000013402 -0.000035275 -0.000057928 0.000024478 0.000021886 0.000082495 -0.000066429 -0.000008678 -0.000050382 0.000032919 -0.000011012 0.000014149 0.000002059 -0.000014453 -0.000005708 0.000027251 0.000039316 0.000058705 0.000030311 -0.000014175 -0.000051179 -0.000044130 0.000008901 -0.000034773 -0.000008711 0.000002983 -0.000005906 -0.000019307 0.000010027 0.000000365 0.000070721 0.000009998 -0.000002431 -0.000047238 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization acidity/ CONF2 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; Optimization acidity/ CONF2 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 8 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.4038 1.422 1.4289 1.4713 1.9425 0.9607 1.9112 1.8408 0.9643 0.9695 0.9693 0.9806 0.9746 1.848 1.8617 0.9746 0.9788 1.9438 1.8886 0.98 1.8701 0.9792 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 1 6 6 13 3 11 11 14 10 11 11 13 10 12 8 8 15 16 7 7 14 9 9 17 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 8 6 13 19 13 19 19 16 14 21 21 12 13 15 15 18 16 15 17 17 20 14 19 19 17 21 21 109.3258 110.3763 110.4749 108.0917 111.028 107.5028 125.867 109.1874 117.0196 108.1937 111.8618 118.1692 91.8314 158.714 103.4222 95.6754 100.7574 163.5084 98.4578 102.255 102.8265 161.2186 160.5837 95.4731 102.8841 96.0151 161.6381 103.58 101.1577 96.7547 96.2252 103.8243 102.2988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 5 5 10 5 5 10 13 19 21 13 19 21 12 18 20 12 18 20 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 175.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.83 167.4001 170.6816 175.804 184.0755 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 19 19 1 1 6 6 13 13 3 3 14 21 11 21 11 11 14 14 10 10 11 13 10 10 12 12 8 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 8 8 10 10 10 10 10 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 3 3 3 5 5 5 5 5 5 5 5 5 8 12 12 12 12 12 12 18 18 18 18 18 18 16 16 11 11 14 14 20 20 20 20 12 12 15 15 18 18 16 16 17 17 20 20 8 8 8 6 13 19 6 13 19 6 13 19 16 11 15 11 15 11 15 7 14 7 14 7 14 15 17 12 12 18 18 9 17 9 17 13 15 16 16 7 19 8 17 20 20 9 21 175.8056 55.6245 -62.0571 30.2093 158.5281 -99.6211 -91.2571 37.0617 138.9124 150.7037 -80.9775 20.8732 5.8567 91.1611 -11.8769 -140.321 116.641 -18.9348 -121.9728 1.2053 -102.5805 -122.75 133.4642 119.551 15.7651 45.2805 -52.1836 59.7096 -42.7971 -55.1697 43.3893 82.8568 -14.4603 -21.0825 -118.3997 -36.9453 68.2418 -67.351 34.4093 -64.5551 38.6877 -49.8851 53.7264 47.0137 -50.0218 -37.0939 68.5578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00050 0.00071 0.00088 0.00099 0.00148 0.00329 0.00402 0.00471 0.00525 0.00581 0.00671 0.00717 0.00754 0.00817 0.00914 0.01092 0.01165 0.01277 0.01472 0.01551 0.01617 0.01636 0.01726 0.01825 0.01941 0.02347 0.02412 0.02559 0.03062 0.03630 0.04246 0.04526 0.06377 0.06754 0.07453 0.08656 0.09447 0.10032 0.12546 0.14426 0.17358 0.22502 0.25643 0.28601 0.37758 0.41683 0.42108 0.44084 0.45470 0.46503 0.47694 0.47817 0.50566 0.50629 0.53312 0.54262 Angle between quadratic step and forces= 69.67 degrees. 1 2 3 0.00138079 0.00000514 0.00000000 0.00000616 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65277 2.68711 2.70024 2.78031 3.67076 1.81540 3.61166 3.47865 1.82218 1.83209 1.83162 1.85310 1.84169 3.49226 3.51814 1.84180 1.84967 3.67327 3.56890 1.85198 3.53395 1.85042 1.85522 1.90810 1.92643 1.92815 1.88656 1.93780 1.87628 2.19679 1.90568 2.04238 1.88834 1.95236 2.06244 1.60276 2.77008 1.80506 1.66985 1.75855 2.85376 1.71841 1.78469 1.79466 2.81380 2.80271 1.66632 1.79567 1.67578 2.82112 1.80781 1.76554 1.68869 1.67945 1.81208 1.78545 3.07150 2.87683 2.92168 2.97896 3.06836 3.21272 3.06839 0.97083 -1.08310 0.52725 2.76684 -1.73872 -1.59274 0.64685 2.42448 2.63028 -1.41332 0.36431 0.10222 1.59106 -0.20729 -2.44906 2.03577 -0.33048 -2.12883 0.02104 -1.79037 -2.14239 2.32939 2.08656 0.27515 0.79029 -0.91078 1.04213 -0.74695 -0.96289 0.75729 1.44612 -0.25238 -0.36796 -2.06646 -0.64482 1.19104 -1.17550 0.60056 -1.12670 0.67523 -0.87066 0.93770 0.82054 -0.87305 -0.64741 1.19656 0.00004 0.00009 -0.00006 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00042 -0.00036 0.00014 -0.00405 0.00003 -0.00140 0.00151 0.00006 0.00017 -0.00000 -0.00008 -0.00001 -0.00096 0.00207 0.00009 0.00007 0.00148 -0.00088 -0.00000 0.00038 -0.00002 0.00010 -0.00013 0.00012 -0.00014 0.00005 -0.00005 0.00015 -0.00232 -0.00018 0.00234 -0.00023 0.00060 -0.00294 0.00039 0.00238 0.00001 0.00064 -0.00038 0.00097 -0.00258 -0.00067 -0.00042 0.00010 -0.00035 -0.00014 0.00004 -0.00016 0.00232 0.00025 -0.00023 -0.00125 -0.00134 -0.00004 -0.00141 -0.00127 -0.00123 0.00066 0.00139 -0.00091 -0.00096 0.00305 0.00294 0.00276 -0.00219 0.00048 0.00186 -0.00190 0.00077 0.00215 -0.00203 0.00064 0.00202 -0.00848 -0.00041 0.00071 0.00165 0.00276 -0.00101 0.00010 -0.00128 -0.00136 0.00153 0.00145 0.00126 0.00117 0.00732 0.00751 0.00375 0.00397 0.00240 0.00298 -0.00020 0.00128 -0.00035 0.00114 -0.00402 -0.00529 -0.00117 -0.00421 -0.00135 -0.00189 0.00242 0.00242 -0.00137 -0.00119 -0.00051 -0.00115 0.00011 0.00042 -0.00036 0.00014 -0.00405 0.00003 -0.00141 0.00151 0.00006 0.00017 -0.00000 -0.00008 -0.00001 -0.00096 0.00207 0.00009 0.00007 0.00148 -0.00088 -0.00000 0.00038 -0.00002 0.00010 -0.00013 0.00012 -0.00015 0.00005 -0.00004 0.00015 -0.00232 -0.00018 0.00234 -0.00023 0.00060 -0.00294 0.00039 0.00238 0.00001 0.00064 -0.00038 0.00096 -0.00258 -0.00067 -0.00043 0.00010 -0.00034 -0.00014 0.00003 -0.00016 0.00231 0.00025 -0.00023 -0.00125 -0.00134 -0.00004 -0.00141 -0.00127 -0.00123 0.00066 0.00139 -0.00091 -0.00096 0.00305 0.00294 0.00275 -0.00219 0.00048 0.00186 -0.00190 0.00077 0.00215 -0.00203 0.00064 0.00202 -0.00848 -0.00041 0.00071 0.00165 0.00276 -0.00101 0.00010 -0.00128 -0.00136 0.00153 0.00145 0.00126 0.00117 0.00733 0.00752 0.00375 0.00397 0.00240 0.00298 -0.00020 0.00129 -0.00035 0.00114 -0.00402 -0.00529 -0.00117 -0.00421 -0.00135 -0.00189 0.00243 0.00242 -0.00137 -0.00119 -0.00051 -0.00114 2.65287 2.68753 2.69988 2.78045 3.66671 1.81543 3.61025 3.48016 1.82224 1.83226 1.83162 1.85302 1.84168 3.49130 3.52021 1.84189 1.84974 3.67476 3.56803 1.85198 3.53432 1.85040 1.85532 1.90797 1.92655 1.92801 1.88661 1.93776 1.87643 2.19447 1.90550 2.04472 1.88811 1.95296 2.05951 1.60315 2.77246 1.80507 1.67049 1.75817 2.85473 1.71583 1.78402 1.79423 2.81389 2.80237 1.66618 1.79570 1.67562 2.82343 1.80806 1.76530 1.68743 1.67811 1.81203 1.78404 3.07023 2.87559 2.92234 2.98034 3.06745 3.21177 3.07144 0.97377 -1.08035 0.52506 2.76732 -1.73686 -1.59464 0.64762 2.42662 2.62825 -1.41268 0.36632 0.09374 1.59065 -0.20658 -2.44742 2.03853 -0.33149 -2.12873 0.01976 -1.79173 -2.14086 2.33084 2.08782 0.27633 0.79762 -0.90326 1.04588 -0.74298 -0.96049 0.76026 1.44592 -0.25109 -0.36831 -2.06532 -0.64884 1.18575 -1.17667 0.59635 -1.12805 0.67333 -0.86823 0.94013 0.81917 -0.87424 -0.64792 1.19542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.004126 0.001384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.813456e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.9769520868 21 21 21 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) -0.0225518484 0.000000 1.403784 0.000000 1.421957 2.305159 0.000000 1.428907 2.325771 2.307742 0.000000 1.471278 2.362240 2.384955 2.339014 0.000000 2.004144 2.383252 2.813357 3.122638 0.960667 0.000000 3.210458 3.883084 4.391961 2.381248 2.993560 3.700449 0.000000 3.005310 4.188134 1.942482 3.306239 3.445816 4.061942 5.066614 0.000000 2.991780 4.175179 3.167213 1.945464 3.508086 4.448336 2.992928 2.917873 0.000000 4.593392 5.858708 5.036429 4.047144 3.962643 4.779108 3.207858 4.469481 3.093300 0.000000 4.275054 5.584164 4.570013 4.025485 3.506753 4.259741 3.566603 3.918379 3.242532 0.980619 0.000000 3.745176 5.014245 3.676717 4.108943 2.875738 3.398805 4.429117 3.011131 3.797129 2.815794 1.861722 0.000000 2.893484 4.099737 3.029033 3.420104 1.911208 2.437818 3.843012 2.900774 3.550607 3.041874 2.224789 0.974638 0.000000 4.209707 5.350088 4.913840 3.637970 3.513520 4.299522 2.363976 4.733780 3.109094 0.974581 1.534635 3.102335 3.036124 0.000000 3.701358 5.028186 3.305321 4.011755 3.199307 3.796250 4.763357 2.203621 3.464309 3.139054 2.279839 0.978805 1.526940 3.559053 0.000000 3.765594 5.039814 2.867524 3.865230 3.998423 4.677450 5.327000 0.969501 2.998334 4.127058 3.574817 2.830486 3.028440 4.580919 1.888582 0.000000 3.728686 5.051880 3.093832 3.463957 4.031935 4.844179 4.775736 1.524500 2.197673 3.570820 3.227801 3.028919 3.198553 4.038324 2.217001 0.980024 0.000000 3.448744 4.181067 4.613683 2.951934 2.795972 3.416112 0.964254 5.203157 3.492662 2.883622 3.142691 3.995289 3.435801 1.943812 4.508413 5.406989 4.950989 0.000000 2.691569 3.463132 3.853996 2.567362 1.840822 2.445642 1.501345 4.584596 3.402673 3.075397 3.030267 3.410336 2.695591 2.277055 3.933411 4.890141 4.586587 0.979198 0.000000 3.818944 5.075818 3.810183 2.893701 4.157916 5.107006 3.614649 3.050949 0.969253 2.812748 3.013596 3.761358 3.765412 3.114242 3.342432 2.817177 1.870084 3.993560 3.981854 0.000000 4.016815 5.321103 4.196121 3.171180 4.008035 4.955270 3.277945 3.462011 1.535581 1.848026 2.176061 3.305835 3.401098 2.244403 3.097261 3.139262 2.289799 3.467132 3.548595 0.981743 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6846,-.068,-.024;-3.049,.2591,-.0682;-1.5414,-1.4809,.0477;-1.0257,.3852,-1.2082;-1.0352,.5873,1.122;-1.6753,.6911,1.8307;-.009,2.5194,-.9214;.1372,-2.4579,.0147;.7157,-.2481,-1.8009;2.7358,1.1783,.0574;2.4567,.6012,.7994;1.4904,-.5437,1.9046;.6008,-.1779,1.7472;2.0511,1.8717,.0402;1.4792,-1.3734,1.3854;1.0949,-2.6082,.0091;1.4011,-2.0393,-.7278;.3149,2.742,-.0409;-.1666,2.0899,.5085;1.6304,-.5641,-1.8541;2.1279,.0601,-1.2825; 0.9786260 0.7151954 0.5810081 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= 286 RedAO= T EigKep= 2.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059030324165 -783.059030324 1 7.806866489712e+02 -3.218419531521e+03 9.817194519871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.39D+01 1.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.80D+00 2.48D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.74D-02 2.05D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.55D-04 1.06D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.96D-07 4.22D-05. 48 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.69D-10 1.77D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.34D-13 6.21D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.38D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 372 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.258 0.280 70.615 -0.941 -0.468 65.716 83.019 -0.017 81.761 -1.430 -0.979 80.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3677.900S Wed Jun 28 08:53:35 2023 -24.51858 -24.51149 -24.50844 -19.00658 -19.00571 -18.98752 -18.98664 -18.98458 -18.98357 -6.72864 -1.06742 -1.02641 -1.02150 -0.90077 -0.88812 -0.88714 -0.87416 -0.87350 -0.86117 -0.45040 -0.41447 -0.40469 -0.39974 -0.39267 -0.39236 -0.38682 -0.36924 -0.36713 -0.31613 -0.29389 -0.29069 -0.28467 -0.27933 -0.27240 -0.26731 -0.26238 -0.25422 -0.24775 -0.23762 -0.23131 -0.20301 -0.19890 -0.19037 -0.18451 -0.18166 -0.17472 0.10003 0.12922 0.13987 0.14180 0.19340 0.19732 0.20697 0.21209 0.22799 0.24350 0.24684 0.25629 0.26304 0.26497 0.27126 0.28403 0.29261 0.30237 0.31096 0.31655 0.32124 0.33077 0.33470 0.34201 0.34399 0.35992 0.36231 0.36782 0.37638 0.37735 0.38278 0.39119 0.39318 0.39824 0.40442 0.40782 0.41331 0.42315 0.42731 0.43557 0.44293 0.45328 0.47686 0.49133 0.50034 0.51137 0.51961 0.56360 0.56708 0.57908 0.59719 0.60886 0.62211 0.62907 0.63387 0.65083 0.65777 0.66643 0.67564 0.69292 0.69608 0.70673 0.72162 0.74811 0.75914 0.76073 0.76613 0.78144 0.80037 0.88984 1.05965 1.07743 1.09725 1.09885 1.10844 1.11607 1.11895 1.13486 1.14202 1.15320 1.16808 1.18131 1.18541 1.19468 1.21062 1.22128 1.24061 1.25572 1.27178 1.29349 1.34937 1.38399 1.39257 1.40821 1.42154 1.42663 1.43333 1.45838 1.48030 1.48198 1.48707 1.50384 1.51007 1.51383 1.53135 1.53948 1.54401 1.55427 1.57094 1.57260 1.57584 1.59210 1.60355 1.61464 1.62485 1.63651 1.67383 1.68878 1.70055 1.72003 1.75048 1.77379 1.81039 1.81659 1.82324 1.86790 1.89682 1.90422 1.92730 1.96106 2.10927 2.14940 2.17957 2.20514 2.23384 2.29557 2.31726 2.33423 2.34103 2.37670 2.40040 2.41872 2.47101 2.48229 2.49526 2.51356 2.55833 2.68116 2.73796 2.75464 2.79189 2.80682 2.82810 2.84860 2.86333 2.89393 2.90439 2.92955 3.16936 3.21897 3.22963 3.24103 3.24990 3.26116 3.26933 3.27613 3.28733 3.29461 3.30460 3.34082 3.35180 3.46316 3.46969 3.48232 3.49333 3.50796 3.63222 3.79462 3.81547 3.84234 3.87385 3.90173 3.92232 3.93236 3.93843 3.96125 3.96812 3.97032 4.00343 4.01759 4.03016 4.04568 4.05539 4.06021 4.07316 4.08825 4.10313 4.21983 4.35448 4.37011 4.47471 4.77863 4.78470 5.14423 5.15867 5.16578 5.17963 5.20971 5.22913 5.41898 5.48564 5.51843 5.55337 5.56927 5.61562 5.68256 5.76635 5.79021 5.81947 5.83180 5.87939 6.43945 6.45553 6.47023 6.52292 6.54587 6.57642 6.60015 6.74193 6.76325 14.66585 50.01797 50.04032 50.05161 50.05740 50.06382 50.08564 66.95784 66.97484 66.98079 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 B F F F O H H H H O H O H H H O H O H O H 1.021078 -0.392833 -0.454748 -0.511207 -0.883075 0.278115 0.253422 0.292144 0.287144 -0.729725 0.359511 -0.719377 0.352915 0.358517 0.362715 -0.680263 0.364368 -0.618247 0.364596 -0.696115 0.391067 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.021078 -0.392833 -0.454748 -0.511207 -0.604960 -0.011697 -0.003747 -0.023751 -0.000230 -0.017904 -1.00000 -1.01920836e+00 5.52050657e-01 3.68268363e-01 7.12581409e+01 2.80418780e-01 7.06147940e+01 -9.40937986e-01 -4.68451491e-01 6.57163503e+01 -4.3644 -3.3084 -0.0003 -0.0003 0.0002 4.9837 53.1024 61.9412 66.0366 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 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0.000058738 0.000030306 -0.000014166 -0.000051202 -0.000044112 0.000008896 -0.000034760 -0.000008703 0.000002988 -0.000005913 -0.000019300 0.000010016 0.000000364 0.000070712 0.000009990 -0.000002427 -0.000047232 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 672.9769520868 21 21 21 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) -0.0225518484 0.000000 1.403784 0.000000 1.421957 2.305159 0.000000 1.428907 2.325771 2.307742 0.000000 1.471278 2.362240 2.384955 2.339014 0.000000 2.004144 2.383252 2.813357 3.122638 0.960667 0.000000 3.210458 3.883084 4.391961 2.381248 2.993560 3.700449 0.000000 3.005310 4.188134 1.942482 3.306239 3.445816 4.061942 5.066614 0.000000 2.991780 4.175179 3.167213 1.945464 3.508086 4.448336 2.992928 2.917873 0.000000 4.593392 5.858708 5.036429 4.047144 3.962643 4.779108 3.207858 4.469481 3.093300 0.000000 4.275054 5.584164 4.570013 4.025485 3.506753 4.259741 3.566603 3.918379 3.242532 0.980619 0.000000 3.745176 5.014245 3.676717 4.108943 2.875738 3.398805 4.429117 3.011131 3.797129 2.815794 1.861722 0.000000 2.893484 4.099737 3.029033 3.420104 1.911208 2.437818 3.843012 2.900774 3.550607 3.041874 2.224789 0.974638 0.000000 4.209707 5.350088 4.913840 3.637970 3.513520 4.299522 2.363976 4.733780 3.109094 0.974581 1.534635 3.102335 3.036124 0.000000 3.701358 5.028186 3.305321 4.011755 3.199307 3.796250 4.763357 2.203621 3.464309 3.139054 2.279839 0.978805 1.526940 3.559053 0.000000 3.765594 5.039814 2.867524 3.865230 3.998423 4.677450 5.327000 0.969501 2.998334 4.127058 3.574817 2.830486 3.028440 4.580919 1.888582 0.000000 3.728686 5.051880 3.093832 3.463957 4.031935 4.844179 4.775736 1.524500 2.197673 3.570820 3.227801 3.028919 3.198553 4.038324 2.217001 0.980024 0.000000 3.448744 4.181067 4.613683 2.951934 2.795972 3.416112 0.964254 5.203157 3.492662 2.883622 3.142691 3.995289 3.435801 1.943812 4.508413 5.406989 4.950989 0.000000 2.691569 3.463132 3.853996 2.567362 1.840822 2.445642 1.501345 4.584596 3.402673 3.075397 3.030267 3.410336 2.695591 2.277055 3.933411 4.890141 4.586587 0.979198 0.000000 3.818944 5.075818 3.810183 2.893701 4.157916 5.107006 3.614649 3.050949 0.969253 2.812748 3.013596 3.761358 3.765412 3.114242 3.342432 2.817177 1.870084 3.993560 3.981854 0.000000 4.016815 5.321103 4.196121 3.171180 4.008035 4.955270 3.277945 3.462011 1.535581 1.848026 2.176061 3.305835 3.401098 2.244403 3.097261 3.139262 2.289799 3.467132 3.548595 0.981743 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6846,-.068,-.024;-3.049,.2591,-.0682;-1.5414,-1.4809,.0477;-1.0257,.3852,-1.2082;-1.0352,.5873,1.122;-1.6753,.6911,1.8307;-.009,2.5194,-.9214;.1372,-2.4579,.0147;.7157,-.2481,-1.8009;2.7358,1.1783,.0574;2.4567,.6012,.7994;1.4904,-.5437,1.9046;.6008,-.1779,1.7472;2.0511,1.8717,.0402;1.4792,-1.3734,1.3854;1.0949,-2.6082,.0091;1.4011,-2.0393,-.7278;.3149,2.742,-.0409;-.1666,2.0899,.5085;1.6304,-.5641,-1.8541;2.1279,.0601,-1.2825; 0.9786260 0.7151954 0.5810081 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= 286 RedAO= T EigKep= 2.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059030324191 -783.059030324 1 7.806866399480e+02 -3.218419528117e+03 9.817194576061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT43.200S Wed Jun 28 08:53:40 2023 -24.51858 -24.51149 -24.50844 -19.00658 -19.00571 -18.98752 -18.98664 -18.98458 -18.98357 -6.72864 -1.06742 -1.02641 -1.02150 -0.90077 -0.88812 -0.88714 -0.87416 -0.87350 -0.86117 -0.45040 -0.41447 -0.40469 -0.39974 -0.39267 -0.39236 -0.38682 -0.36924 -0.36713 -0.31613 -0.29389 -0.29069 -0.28467 -0.27933 -0.27240 -0.26731 -0.26238 -0.25422 -0.24775 -0.23762 -0.23131 -0.20301 -0.19890 -0.19037 -0.18451 -0.18166 -0.17472 0.10003 0.12922 0.13987 0.14180 0.19340 0.19732 0.20697 0.21209 0.22799 0.24350 0.24684 0.25629 0.26304 0.26497 0.27126 0.28403 0.29261 0.30237 0.31096 0.31655 0.32124 0.33077 0.33470 0.34201 0.34399 0.35992 0.36231 0.36782 0.37638 0.37735 0.38278 0.39119 0.39318 0.39824 0.40442 0.40782 0.41331 0.42315 0.42731 0.43557 0.44293 0.45328 0.47686 0.49133 0.50034 0.51137 0.51961 0.56360 0.56708 0.57908 0.59719 0.60886 0.62211 0.62907 0.63387 0.65083 0.65777 0.66643 0.67564 0.69292 0.69608 0.70673 0.72162 0.74811 0.75914 0.76073 0.76613 0.78144 0.80037 0.88984 1.05965 1.07743 1.09725 1.09885 1.10844 1.11607 1.11895 1.13486 1.14202 1.15320 1.16808 1.18131 1.18541 1.19468 1.21062 1.22128 1.24061 1.25572 1.27178 1.29349 1.34937 1.38399 1.39257 1.40821 1.42154 1.42663 1.43333 1.45838 1.48030 1.48198 1.48707 1.50384 1.51007 1.51383 1.53135 1.53948 1.54401 1.55427 1.57094 1.57260 1.57584 1.59210 1.60355 1.61464 1.62485 1.63651 1.67383 1.68878 1.70055 1.72003 1.75048 1.77379 1.81039 1.81659 1.82324 1.86790 1.89682 1.90422 1.92730 1.96106 2.10927 2.14940 2.17957 2.20514 2.23384 2.29557 2.31726 2.33423 2.34103 2.37670 2.40040 2.41872 2.47101 2.48229 2.49526 2.51356 2.55833 2.68116 2.73796 2.75464 2.79189 2.80682 2.82810 2.84860 2.86333 2.89393 2.90439 2.92955 3.16936 3.21897 3.22963 3.24103 3.24990 3.26116 3.26933 3.27613 3.28733 3.29461 3.30460 3.34082 3.35180 3.46316 3.46969 3.48232 3.49333 3.50796 3.63222 3.79462 3.81547 3.84234 3.87385 3.90173 3.92232 3.93236 3.93843 3.96125 3.96812 3.97033 4.00343 4.01759 4.03016 4.04568 4.05539 4.06021 4.07316 4.08825 4.10313 4.21983 4.35448 4.37011 4.47471 4.77863 4.78470 5.14423 5.15867 5.16578 5.17963 5.20971 5.22913 5.41898 5.48564 5.51843 5.55337 5.56927 5.61562 5.68256 5.76635 5.79021 5.81947 5.83180 5.87939 6.43945 6.45553 6.47023 6.52292 6.54587 6.57642 6.60016 6.74193 6.76325 14.66585 50.01796 50.04032 50.05161 50.05740 50.06382 50.08564 66.95784 66.97484 66.98079 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 B F F F O H H H H O H O H H H O H O H O H 1.021078 -0.392833 -0.454748 -0.511207 -0.883075 0.278115 0.253422 0.292144 0.287144 -0.729724 0.359511 -0.719377 0.352915 0.358517 0.362715 -0.680263 0.364368 -0.618247 0.364596 -0.696115 0.391067 -1.00000 -2.5906 1.4032 0.9360 3.0913 -94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560 -10.9845 -0.9288 11.9133 -0.9073 -4.1572 -0.7560 -17.6211 0.0171 1.7304 -25.1042 -7.8197 8.4413 -32.6997 13.7079 -7.4944 -3.9292 -1445.6571 -1068.1771 -523.6516 -46.7944 -10.7779 29.8259 -22.1168 -15.0611 2.3226 -380.1312 -298.5342 -201.9706 2.1906 -1.0639 13.2899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0590303 RMSD=2.604e-09 Dipole=-0.9039847,-0.5835743,-0.5669378 Quadrupole=-8.6738369,-0.289141,8.9629779,-0.4409584,1.3141159,-1.8404973 PG=C01 [X(B1F3H11O6)] 0 -1.5794488927 -0.101483482 -0.1600785651 0 -2.892642831 -0.5681388746 -0.3284915501 0 -1.5993807679 1.3107631676 0.0046157597 0 -0.9932946729 -0.6763771199 1.0094066947 0 -0.744883231 -0.4873168153 -1.3086823351 0 -1.2938005712 -0.5360767348 -2.0955701109 0 0.2942924796 -2.6184789936 0.5187914895 0 -0.0611420539 2.433912439 0.3861819097 0 0.5918544727 0.0229006808 1.8943600821 0 2.9437223259 -0.8614510702 0.0901582189 0 2.6736278852 -0.2001108069 -0.5816243076 0 1.6933270932 1.0087619819 -1.603213594 0 0.8424628044 0.5334749794 -1.6103961172 0 2.3484108562 -1.6138628285 -0.0809822645 0 1.5312733385 1.7348493852 -0.967135684 0 0.866412855 2.6777006279 0.5281016979 0 1.1628749669 2.0280400194 1.199293237 0 0.729086925 -2.6572155959 -0.3409987625 0 0.2308294866 -1.9750594922 -0.8362074065 0 1.4523893215 0.4168668739 2.1034592358 0 2.0755370011 -0.0496134956 1.5052103634 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 672.9769520868 21 21 21 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) -0.0225518484 0.000000 1.403784 0.000000 1.421957 2.305159 0.000000 1.428907 2.325771 2.307742 0.000000 1.471278 2.362240 2.384955 2.339014 0.000000 2.004144 2.383252 2.813357 3.122638 0.960667 0.000000 3.210458 3.883084 4.391961 2.381248 2.993560 3.700449 0.000000 3.005310 4.188134 1.942482 3.306239 3.445816 4.061942 5.066614 0.000000 2.991780 4.175179 3.167213 1.945464 3.508086 4.448336 2.992928 2.917873 0.000000 4.593392 5.858708 5.036429 4.047144 3.962643 4.779108 3.207858 4.469481 3.093300 0.000000 4.275054 5.584164 4.570013 4.025485 3.506753 4.259741 3.566603 3.918379 3.242532 0.980619 0.000000 3.745176 5.014245 3.676717 4.108943 2.875738 3.398805 4.429117 3.011131 3.797129 2.815794 1.861722 0.000000 2.893484 4.099737 3.029033 3.420104 1.911208 2.437818 3.843012 2.900774 3.550607 3.041874 2.224789 0.974638 0.000000 4.209707 5.350088 4.913840 3.637970 3.513520 4.299522 2.363976 4.733780 3.109094 0.974581 1.534635 3.102335 3.036124 0.000000 3.701358 5.028186 3.305321 4.011755 3.199307 3.796250 4.763357 2.203621 3.464309 3.139054 2.279839 0.978805 1.526940 3.559053 0.000000 3.765594 5.039814 2.867524 3.865230 3.998423 4.677450 5.327000 0.969501 2.998334 4.127058 3.574817 2.830486 3.028440 4.580919 1.888582 0.000000 3.728686 5.051880 3.093832 3.463957 4.031935 4.844179 4.775736 1.524500 2.197673 3.570820 3.227801 3.028919 3.198553 4.038324 2.217001 0.980024 0.000000 3.448744 4.181067 4.613683 2.951934 2.795972 3.416112 0.964254 5.203157 3.492662 2.883622 3.142691 3.995289 3.435801 1.943812 4.508413 5.406989 4.950989 0.000000 2.691569 3.463132 3.853996 2.567362 1.840822 2.445642 1.501345 4.584596 3.402673 3.075397 3.030267 3.410336 2.695591 2.277055 3.933411 4.890141 4.586587 0.979198 0.000000 3.818944 5.075818 3.810183 2.893701 4.157916 5.107006 3.614649 3.050949 0.969253 2.812748 3.013596 3.761358 3.765412 3.114242 3.342432 2.817177 1.870084 3.993560 3.981854 0.000000 4.016815 5.321103 4.196121 3.171180 4.008035 4.955270 3.277945 3.462011 1.535581 1.848026 2.176061 3.305835 3.401098 2.244403 3.097261 3.139262 2.289799 3.467132 3.548595 0.981743 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6846,-.068,-.024;-3.049,.2591,-.0682;-1.5414,-1.4809,.0477;-1.0257,.3852,-1.2082;-1.0352,.5873,1.122;-1.6753,.6911,1.8307;-.009,2.5194,-.9214;.1372,-2.4579,.0147;.7157,-.2481,-1.8009;2.7358,1.1783,.0574;2.4567,.6012,.7994;1.4904,-.5437,1.9046;.6008,-.1779,1.7472;2.0511,1.8717,.0402;1.4792,-1.3734,1.3854;1.0949,-2.6082,.0091;1.4011,-2.0393,-.7278;.3149,2.742,-.0409;-.1666,2.0899,.5085;1.6304,-.5641,-1.8541;2.1279,.0601,-1.2825; 0.9786260 0.7151954 0.5810081 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= 286 RedAO= T EigKep= 2.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059030324191 -783.059030324 1 7.806866399480e+02 -3.218419528117e+03 9.817194576061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1049.700S Wed Jun 28 08:56:10 2023 -24.51858 -24.51149 -24.50844 -19.00658 -19.00571 -18.98752 -18.98664 -18.98458 -18.98357 -6.72864 -1.06742 -1.02641 -1.02150 -0.90077 -0.88812 -0.88714 -0.87416 -0.87350 -0.86117 -0.45040 -0.41447 -0.40469 -0.39974 -0.39267 -0.39236 -0.38682 -0.36924 -0.36713 -0.31613 -0.29389 -0.29069 -0.28467 -0.27933 -0.27240 -0.26731 -0.26238 -0.25422 -0.24775 -0.23762 -0.23131 -0.20301 -0.19890 -0.19037 -0.18451 -0.18166 -0.17472 0.10003 0.12922 0.13987 0.14180 0.19340 0.19732 0.20697 0.21209 0.22799 0.24350 0.24684 0.25629 0.26304 0.26497 0.27126 0.28403 0.29261 0.30237 0.31096 0.31655 0.32124 0.33077 0.33470 0.34201 0.34399 0.35992 0.36231 0.36782 0.37638 0.37735 0.38278 0.39119 0.39318 0.39824 0.40442 0.40782 0.41331 0.42315 0.42731 0.43557 0.44293 0.45328 0.47686 0.49133 0.50034 0.51137 0.51961 0.56360 0.56708 0.57908 0.59719 0.60886 0.62211 0.62907 0.63387 0.65083 0.65777 0.66643 0.67564 0.69292 0.69608 0.70673 0.72162 0.74811 0.75914 0.76073 0.76613 0.78144 0.80037 0.88984 1.05965 1.07743 1.09725 1.09885 1.10844 1.11607 1.11895 1.13486 1.14202 1.15320 1.16808 1.18131 1.18541 1.19468 1.21062 1.22128 1.24061 1.25572 1.27178 1.29349 1.34937 1.38399 1.39257 1.40821 1.42154 1.42663 1.43333 1.45838 1.48030 1.48198 1.48707 1.50384 1.51007 1.51383 1.53135 1.53948 1.54401 1.55427 1.57094 1.57260 1.57584 1.59210 1.60355 1.61464 1.62485 1.63651 1.67383 1.68878 1.70055 1.72003 1.75048 1.77379 1.81039 1.81659 1.82324 1.86790 1.89682 1.90422 1.92730 1.96106 2.10927 2.14940 2.17957 2.20514 2.23384 2.29557 2.31726 2.33423 2.34103 2.37670 2.40040 2.41872 2.47101 2.48229 2.49526 2.51356 2.55833 2.68116 2.73796 2.75464 2.79189 2.80682 2.82810 2.84860 2.86333 2.89393 2.90439 2.92955 3.16936 3.21897 3.22963 3.24103 3.24990 3.26116 3.26933 3.27613 3.28733 3.29461 3.30460 3.34082 3.35180 3.46316 3.46969 3.48232 3.49333 3.50796 3.63222 3.79462 3.81547 3.84234 3.87385 3.90173 3.92232 3.93236 3.93843 3.96125 3.96812 3.97033 4.00343 4.01759 4.03016 4.04568 4.05539 4.06021 4.07316 4.08825 4.10313 4.21983 4.35448 4.37011 4.47471 4.77863 4.78470 5.14423 5.15867 5.16578 5.17963 5.20971 5.22913 5.41898 5.48564 5.51843 5.55337 5.56927 5.61562 5.68256 5.76635 5.79021 5.81947 5.83180 5.87939 6.43945 6.45553 6.47023 6.52292 6.54587 6.57642 6.60016 6.74193 6.76325 14.66585 50.01796 50.04032 50.05161 50.05740 50.06382 50.08564 66.95784 66.97484 66.98079 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 B F F F O H H H H O H O H H H O H O H O H 1.021078 -0.392833 -0.454748 -0.511207 -0.883075 0.278115 0.253422 0.292144 0.287144 -0.729724 0.359511 -0.719377 0.352915 0.358517 0.362715 -0.680263 0.364368 -0.618247 0.364596 -0.696115 0.391067 -1.00000 -2.5906 1.4032 0.9360 3.0913 -94.1360 -84.0802 -71.2381 -0.9073 -4.1572 -0.7560 -10.9845 -0.9288 11.9133 -0.9073 -4.1572 -0.7560 -17.6211 0.0171 1.7304 -25.1042 -7.8197 8.4413 -32.6997 13.7079 -7.4944 -3.9292 -1445.6571 -1068.1771 -523.6516 -46.7944 -10.7779 29.8259 -22.1168 -15.0611 2.3226 -380.1312 -298.5342 -201.9706 2.1906 -1.0639 13.2899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0590303 RMSD=2.604e-09 Dipole=-0.9039847,-0.5835743,-0.5669378 Quadrupole=-8.6738369,-0.289141,8.9629779,-0.4409584,1.3141159,-1.8404973 PG=C01 [X(B1F3H11O6)] 0 -1.5794488927 -0.101483482 -0.1600785651 0 -2.892642831 -0.5681388746 -0.3284915501 0 -1.5993807679 1.3107631676 0.0046157597 0 -0.9932946729 -0.6763771199 1.0094066947 0 -0.744883231 -0.4873168153 -1.3086823351 0 -1.2938005712 -0.5360767348 -2.0955701109 0 0.2942924796 -2.6184789936 0.5187914895 0 -0.0611420539 2.433912439 0.3861819097 0 0.5918544727 0.0229006808 1.8943600821 0 2.9437223259 -0.8614510702 0.0901582189 0 2.6736278852 -0.2001108069 -0.5816243076 0 1.6933270932 1.0087619819 -1.603213594 0 0.8424628044 0.5334749794 -1.6103961172 0 2.3484108562 -1.6138628285 -0.0809822645 0 1.5312733385 1.7348493852 -0.967135684 0 0.866412855 2.6777006279 0.5281016979 0 1.1628749669 2.0280400194 1.199293237 0 0.729086925 -2.6572155959 -0.3409987625 0 0.2308294866 -1.9750594922 -0.8362074065 0 1.4523893215 0.4168668739 2.1034592358 0 2.0755370011 -0.0496134956 1.5052103634 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5794,-.1015,-.1601;-2.8926,-.5681,-.3285;-1.5994,1.3108,.0046;-.9933,-.6764,1.0094;-.7449,-.4873,-1.3087;-1.2938,-.5361,-2.0956;.2943,-2.6185,.5188;-.0611,2.4339,.3862;.5919,.0229,1.8944;2.9437,-.8615,.0902;2.6736,-.2001,-.5816;1.6933,1.0088,-1.6032;.8425,.5335,-1.6104;2.3484,-1.6139,-.081;1.5313,1.7348,-.9671;.8664,2.6777,.5281;1.1629,2.028,1.1993;.7291,-2.6572,-.341;.2308,-1.9751,-.8362;1.4524,.4169,2.1035;2.0755,-.0496,1.5052; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 549 A 489 A 489 701 549 46 46 672.9769520868 21 21 21 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) -0.0225518484 0.000000 1.403784 0.000000 1.421957 2.305159 0.000000 1.428907 2.325771 2.307742 0.000000 1.471278 2.362240 2.384955 2.339014 0.000000 2.004144 2.383252 2.813357 3.122638 0.960667 0.000000 3.210458 3.883084 4.391961 2.381248 2.993560 3.700449 0.000000 3.005310 4.188134 1.942482 3.306239 3.445816 4.061942 5.066614 0.000000 2.991780 4.175179 3.167213 1.945464 3.508086 4.448336 2.992928 2.917873 0.000000 4.593392 5.858708 5.036429 4.047144 3.962643 4.779108 3.207858 4.469481 3.093300 0.000000 4.275054 5.584164 4.570013 4.025485 3.506753 4.259741 3.566603 3.918379 3.242532 0.980619 0.000000 3.745176 5.014245 3.676717 4.108943 2.875738 3.398805 4.429117 3.011131 3.797129 2.815794 1.861722 0.000000 2.893484 4.099737 3.029033 3.420104 1.911208 2.437818 3.843012 2.900774 3.550607 3.041874 2.224789 0.974638 0.000000 4.209707 5.350088 4.913840 3.637970 3.513520 4.299522 2.363976 4.733780 3.109094 0.974581 1.534635 3.102335 3.036124 0.000000 3.701358 5.028186 3.305321 4.011755 3.199307 3.796250 4.763357 2.203621 3.464309 3.139054 2.279839 0.978805 1.526940 3.559053 0.000000 3.765594 5.039814 2.867524 3.865230 3.998423 4.677450 5.327000 0.969501 2.998334 4.127058 3.574817 2.830486 3.028440 4.580919 1.888582 0.000000 3.728686 5.051880 3.093832 3.463957 4.031935 4.844179 4.775736 1.524500 2.197673 3.570820 3.227801 3.028919 3.198553 4.038324 2.217001 0.980024 0.000000 3.448744 4.181067 4.613683 2.951934 2.795972 3.416112 0.964254 5.203157 3.492662 2.883622 3.142691 3.995289 3.435801 1.943812 4.508413 5.406989 4.950989 0.000000 2.691569 3.463132 3.853996 2.567362 1.840822 2.445642 1.501345 4.584596 3.402673 3.075397 3.030267 3.410336 2.695591 2.277055 3.933411 4.890141 4.586587 0.979198 0.000000 3.818944 5.075818 3.810183 2.893701 4.157916 5.107006 3.614649 3.050949 0.969253 2.812748 3.013596 3.761358 3.765412 3.114242 3.342432 2.817177 1.870084 3.993560 3.981854 0.000000 4.016815 5.321103 4.196121 3.171180 4.008035 4.955270 3.277945 3.462011 1.535581 1.848026 2.176061 3.305835 3.401098 2.244403 3.097261 3.139262 2.289799 3.467132 3.548595 0.981743 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6846,-.068,-.024;-3.049,.2591,-.0682;-1.5414,-1.4809,.0477;-1.0257,.3852,-1.2082;-1.0352,.5873,1.122;-1.6753,.6911,1.8307;-.009,2.5194,-.9214;.1372,-2.4579,.0147;.7157,-.2481,-1.8009;2.7358,1.1783,.0574;2.4567,.6012,.7994;1.4904,-.5437,1.9046;.6008,-.1779,1.7472;2.0511,1.8717,.0402;1.4792,-1.3734,1.3854;1.0949,-2.6082,.0091;1.4011,-2.0393,-.7278;.3149,2.742,-.0409;-.1666,2.0899,.5085;1.6304,-.5641,-1.8541;2.1279,.0601,-1.2825; 0.9786260 0.7151954 0.5810081 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= 489 RedAO= T EigKep= 4.94D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.063230720451 -783.099405901081 -0.036175180630 -783.099616767945 -0.000210866864 -783.099978889185 -0.000362121240 -783.100001738107 -0.000022848922 -783.100002902135 -0.000001164028 -783.100003020775 -0.000000118640 -783.100003038041 -0.000000017266 -783.100003038193 -0.000000000152 -783.100003038263 -0.000000000070 -783.100003038 10 7.805540072993e+02 -3.218703966150e+03 9.820955555741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1354.500S Wed Jun 28 08:59:00 2023 -24.51387 -24.50717 -24.50474 -19.00327 -19.00139 -18.98521 -18.98473 -18.98230 -18.98182 -6.71587 -1.06118 -1.02082 -1.01623 -0.89625 -0.88357 -0.88249 -0.87033 -0.86970 -0.85746 -0.44415 -0.41004 -0.39999 -0.39572 -0.38901 -0.38864 -0.38273 -0.36416 -0.36172 -0.31232 -0.29103 -0.28723 -0.28209 -0.27774 -0.27040 -0.26509 -0.26084 -0.25134 -0.24571 -0.23469 -0.22786 -0.20050 -0.19595 -0.18843 -0.18300 -0.18016 -0.17342 0.10080 0.12969 0.13954 0.14170 0.19244 0.19645 0.20545 0.21052 0.22460 0.24235 0.24541 0.25509 0.25991 0.26334 0.26979 0.27638 0.28496 0.30007 0.30187 0.31392 0.31855 0.32736 0.33110 0.33877 0.34036 0.35562 0.35953 0.36179 0.36246 0.37301 0.37409 0.38814 0.39000 0.39337 0.39680 0.39911 0.40220 0.41207 0.41683 0.41979 0.43572 0.44465 0.46376 0.47648 0.48196 0.50272 0.51021 0.52956 0.53883 0.54895 0.55851 0.57266 0.57487 0.59102 0.59286 0.60099 0.62021 0.62771 0.63869 0.64679 0.65318 0.66132 0.67606 0.68601 0.68809 0.70010 0.71389 0.72968 0.73813 0.74072 0.74803 0.76639 0.77212 0.77788 0.78679 0.79815 0.81957 0.82903 0.84505 0.84958 0.86484 0.88100 0.89489 0.91252 0.92960 0.95799 0.96229 0.97987 0.99781 1.01583 1.02989 1.03336 1.05387 1.05458 1.06203 1.07843 1.08932 1.09132 1.10850 1.11365 1.11956 1.12944 1.14015 1.14680 1.15129 1.15744 1.16192 1.16744 1.18158 1.18960 1.20144 1.20553 1.21565 1.22700 1.23657 1.24110 1.25009 1.26379 1.27136 1.29355 1.29934 1.30226 1.31902 1.32970 1.33409 1.34154 1.36514 1.37252 1.38231 1.40162 1.41473 1.42535 1.43080 1.43991 1.44752 1.45632 1.45838 1.47354 1.48584 1.49153 1.49812 1.51423 1.52929 1.53051 1.55282 1.56277 1.57496 1.57793 1.59534 1.61126 1.61746 1.63370 1.64136 1.64791 1.66162 1.67605 1.69565 1.70405 1.71919 1.75586 1.76152 1.77520 1.79463 1.80164 1.82202 1.84704 1.85532 1.86543 1.87019 1.89802 1.92040 1.93502 1.96058 2.02096 2.05972 2.07583 2.10554 2.13933 2.14250 2.15800 2.19735 2.21256 2.22968 2.25143 2.27751 2.31393 2.32516 2.34150 2.35349 2.36537 2.38812 2.40488 2.44209 2.49644 2.62197 2.64378 2.71721 2.78887 2.80456 2.83161 2.83627 2.86333 2.86961 2.87709 2.90769 2.91894 2.98020 2.99692 3.00223 3.03449 3.07037 3.11600 3.18368 3.25215 3.28438 3.30352 3.31840 3.34000 3.35740 3.37573 3.39325 3.43065 3.44733 3.47050 3.48256 3.48627 3.50719 3.51330 3.55846 3.57406 3.58210 3.59642 3.59763 3.61541 3.62161 3.63540 3.65265 3.68646 3.69629 3.70518 3.71322 3.73404 3.75535 3.90129 3.98942 4.02361 4.04154 4.04458 4.09348 4.10791 4.19568 4.21604 4.24278 4.24542 4.27431 4.27910 4.30935 4.34426 4.35080 4.35949 4.36341 4.40271 4.43818 4.46560 4.48732 4.50583 4.51918 4.75110 4.77943 4.78585 4.79606 4.81017 4.82781 4.83614 4.84922 4.86138 4.87510 4.88899 4.90549 4.91418 4.91993 4.93146 4.96220 4.97454 4.99832 5.02366 5.03472 5.04081 5.05971 5.07998 5.09808 5.12771 5.14401 5.14819 5.15480 5.15532 5.15826 5.18596 5.20500 5.25512 5.28476 5.31606 5.32928 5.33959 5.34499 5.36499 5.37186 5.37739 5.38708 5.39909 5.42324 5.43893 5.44672 5.45464 5.46556 5.47453 5.49682 5.51021 5.53007 5.54817 5.56227 5.57857 5.59435 5.60102 5.60530 5.63115 5.67621 5.72365 5.73039 5.73688 5.73785 5.75117 5.75653 5.77167 5.79195 5.81523 5.82117 5.86414 5.88205 5.91515 5.93284 5.95037 5.97309 5.99777 6.02027 6.07801 6.20150 6.54742 6.58570 6.61936 6.64252 6.67002 6.70443 6.78209 6.78756 6.78939 6.79088 6.80219 6.84541 6.85629 6.88205 6.91178 6.99150 7.01098 7.03947 7.06913 7.10034 7.10363 7.13981 7.14514 7.15129 7.15952 7.20212 7.20978 7.22341 7.23521 7.24901 7.26386 7.27582 7.36178 7.48142 7.49694 7.51653 7.55531 7.56540 7.79044 8.16187 8.18827 14.48855 14.49292 14.50398 14.50621 14.50999 14.51624 14.51738 14.52408 14.53361 14.54919 14.56385 14.56762 14.58250 14.59066 14.60158 14.61742 14.64154 14.69834 14.78047 14.78904 14.82043 14.82816 14.82927 14.83293 15.10662 15.22034 15.22507 15.22737 15.23204 15.23266 16.10352 19.47278 19.47848 19.49734 19.50131 19.50852 19.52896 19.54158 19.54707 19.57215 19.59141 19.64411 19.70124 19.70644 19.75992 19.77577 50.14933 50.16914 50.17608 50.18680 50.19722 50.29305 67.11288 67.19856 67.21211 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 B F F F O H H H H O H O H H H O H O H O H 1.292603 -0.550697 -0.514145 -0.465169 -0.913184 0.232974 0.244383 0.302742 0.294328 -0.703785 0.347832 -0.722604 0.382539 0.331705 0.337282 -0.669126 0.344925 -0.632188 0.371503 -0.694598 0.382681 -1.00000 -2.2737 1.3249 0.8942 2.7794 -92.8225 -83.0075 -70.6122 -0.9718 -4.0007 -0.7029 -10.6751 -0.8601 11.5352 -0.9718 -4.0007 -0.7029 -14.1792 -0.0314 1.4860 -23.2581 -8.1281 7.7632 -31.1678 13.0567 -6.9785 -3.9109 -1429.2767 -1050.8667 -517.9007 -44.2357 -11.0750 28.0048 -22.0021 -14.0994 3.1366 -376.1494 -294.8326 -202.0823 1.8344 -1.0442 11.5499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.100003 RMSD=3.749e-09 Dipole=-0.7861712,-0.5434738,-0.5313049 Quadrupole=-8.4387203,-0.2448826,8.6836029,-0.3654652,1.2576807,-1.7501204 PG=C01 [X(B1F3H11O6)] 0 -1.5794488927 -0.101483482 -0.1600785651 0 -2.892642831 -0.5681388746 -0.3284915501 0 -1.5993807679 1.3107631676 0.0046157597 0 -0.9932946729 -0.6763771199 1.0094066947 0 -0.744883231 -0.4873168153 -1.3086823351 0 -1.2938005712 -0.5360767348 -2.0955701109 0 0.2942924796 -2.6184789936 0.5187914895 0 -0.0611420539 2.433912439 0.3861819097 0 0.5918544727 0.0229006808 1.8943600821 0 2.9437223259 -0.8614510702 0.0901582189 0 2.6736278852 -0.2001108069 -0.5816243076 0 1.6933270932 1.0087619819 -1.603213594 0 0.8424628044 0.5334749794 -1.6103961172 0 2.3484108562 -1.6138628285 -0.0809822645 0 1.5312733385 1.7348493852 -0.967135684 0 0.866412855 2.6777006279 0.5281016979 0 1.1628749669 2.0280400194 1.199293237 0 0.729086925 -2.6572155959 -0.3409987625 0 0.2308294866 -1.9750594922 -0.8362074065 0 1.4523893215 0.4168668739 2.1034592358 0 2.0755370011 -0.0496134956 1.5052103634