Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF4 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:-1.8201,-.2285,-.207;-3.0584,-.8673,-.1056;-1.4622,-.1056,-1.5658;-1.9099,1.07,.3343;-.8003,-1.007,.5149;-1.2267,-1.7534,.9371;1.974,-.1652,2.0065;1.0506,1.682,1.1627;3.7576,-.0492,.6739;1.2896,.931,-1.9434;.3659,.7019,-2.1;1.6961,-1.5746,-.8466;1.6778,-.7355,-1.3523;1.244,1.4662,-1.1234;.826,-1.5656,-.4143;.8257,2.3028,.4378;-.1301,2.197,.3669;1.1588,.2853,2.2928;.4447,-.1767,1.8258;3.4252,-.8627,1.0584;2.8401,-1.2344,.3507; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141420/Gau-6056.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141420/" 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/ CONF4 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 R24 1 1 1 1 3 4 5 5 5 7 7 8 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 11 17 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.397 1.4106 1.4096 1.4721 2.0687 2.1068 0.9578 1.9546 1.9895 0.9744 1.8685 0.9806 1.7998 0.9593 0.9645 1.8103 0.9803 0.9799 0.9716 1.6905 1.82 0.9643 0.9703 0.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 6 15 11 11 13 3 13 13 15 10 5 8 8 14 4 7 7 8 7 7 9 1 1 1 1 1 1 3 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 11 17 6 15 19 15 19 19 13 14 14 10 15 21 21 12 12 14 17 17 16 8 19 19 9 21 21 109.5476 109.688 109.6732 107.8067 110.0416 110.0573 120.4612 116.418 108.6552 119.6345 122.4073 110.9336 108.2645 84.9404 92.2733 102.7623 103.8489 153.7869 101.8249 101.8825 106.7962 163.9116 163.5914 106.8793 102.2528 96.5632 153.7885 102.9806 104.7232 91.3183 98.9738 92.5114 103.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 18 16 10 5 12 18 16 10 5 12 7 8 14 19 21 7 8 14 19 21 20 18 16 18 20 20 18 16 18 20 3 1 1 10 8 3 1 1 10 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.8961 168.4123 167.7194 169.0922 172.5773 178.0575 181.5679 182.2244 182.2886 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 D48 D49 D50 D51 D52 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 15 15 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 19 13 14 11 14 15 21 13 21 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 16 16 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 11 17 15 15 15 18 18 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 11 11 13 13 13 13 15 15 17 17 11 11 11 17 17 17 6 15 19 6 15 19 6 15 19 10 16 12 12 12 7 8 7 8 7 8 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 21 3 3 12 12 10 10 5 5 4 4 -176.6444 64.0457 -55.9943 177.4003 -63.3791 56.651 -3.2873 125.4613 -130.5966 -123.8618 4.8868 108.8289 117.4709 -113.7805 -9.8384 24.1105 -32.6714 74.1024 -158.1901 -50.5524 -134.5183 -32.1153 94.7777 -162.8193 -14.592 87.811 99.7746 -3.8525 6.2492 -97.378 86.1629 -12.5429 -18.6799 -117.3857 41.6762 -62.5897 139.5422 35.2762 24.8294 -78.8806 117.1531 13.4431 48.9603 -55.7902 -59.6872 44.051 21.6576 -88.5701 -40.0607 66.3751 -41.3603 67.549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 663.2337674992 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= 2.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00249 0.00416 0.00552 0.00786 0.00873 0.00964 0.01061 0.01533 0.01791 0.01970 0.02806 0.02992 0.03213 0.03430 0.03814 0.03932 0.04171 0.04271 0.04817 0.04891 0.05045 0.05573 0.05734 0.06074 0.06378 0.06641 0.06803 0.07248 0.07507 0.07687 0.08538 0.08723 0.08913 0.09129 0.10786 0.12431 0.13501 0.13744 0.15795 0.16277 0.17028 0.31852 0.38086 0.41567 0.44219 0.45859 0.46788 0.48718 0.48962 0.49042 0.50559 0.51329 0.52170 0.55283 0.55905 0.63380 -3.22020189e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D48 D49 D50 D51 D52 2.65837 2.69160 2.69115 2.78442 3.63570 3.64208 1.81477 3.57398 3.59654 1.84209 3.61810 1.85319 3.49870 1.81681 1.83421 3.46990 1.85465 1.85564 1.84703 3.22874 3.50748 1.83414 1.84513 1.87727 1.92167 1.91931 1.91502 1.87508 1.91313 1.91928 2.12743 2.11040 1.89308 2.02912 2.07885 2.00631 1.94507 1.48896 1.60284 1.79352 1.82124 2.71478 1.78136 1.87849 1.86821 2.84223 2.87465 1.86043 1.77791 1.68623 2.71031 1.90709 1.82645 1.61477 1.90601 1.57442 1.82587 2.92012 2.82465 2.87364 2.97114 2.98752 3.05704 3.12551 3.14505 3.20070 3.10323 3.09353 1.00362 -1.08142 -3.14003 -1.04861 1.03250 -0.04502 2.24754 -2.29363 -2.15727 0.13529 1.87730 2.06822 -1.92241 -0.18039 0.54594 -0.54187 1.44120 -2.60358 -0.65762 -2.42035 -0.51195 1.59052 -2.78427 -0.39886 1.50954 1.74235 -0.05279 0.12684 -1.66830 1.39775 -0.49570 -0.47849 -2.37194 0.72872 -1.09096 2.42440 0.60471 0.58403 -1.23356 2.23740 0.41982 0.75067 -1.08471 -0.83468 0.97470 0.22966 -1.73349 -0.89837 1.07244 -0.74394 1.15064 0.00002 -0.00003 -0.00004 -0.00007 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00016 0.00018 -0.00004 -0.00036 0.00000 0.00002 0.00066 -0.00036 0.00001 0.00045 0.00006 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00003 0.00005 -0.00000 0.00005 -0.00007 -0.00004 0.00001 -0.00066 -0.00003 0.00003 0.00005 0.00043 -0.00061 -0.00033 0.00045 0.00028 0.00004 0.00021 0.00051 0.00003 -0.00047 0.00006 -0.00057 -0.00037 -0.00033 -0.00000 -0.00002 0.00037 -0.00075 0.00003 -0.00067 0.00076 0.00003 0.00011 0.00043 0.00015 -0.00005 0.00034 0.00015 0.00050 0.00060 -0.00009 0.00035 0.00000 0.00011 0.00013 0.00017 -0.00121 -0.00120 -0.00127 0.00041 -0.00039 0.00048 0.00035 -0.00045 0.00041 0.00045 -0.00035 0.00051 0.00076 0.00232 0.00156 0.00104 0.00082 0.00040 -0.00045 0.00025 -0.00060 0.00076 -0.00009 -0.00012 -0.00007 -0.00042 -0.00037 -0.00006 -0.00087 0.00004 -0.00077 -0.00009 0.00013 -0.00013 0.00009 0.00039 0.00021 -0.00038 -0.00056 -0.00031 -0.00060 0.00191 0.00204 -0.00173 -0.00163 -0.00053 -0.00101 -0.00118 -0.00153 0.00011 0.00000 -0.00002 -0.00020 -0.00006 -0.00002 0.00000 0.00010 -0.00023 -0.00006 0.00060 -0.00011 0.00120 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 0.00021 0.00023 -0.00001 -0.00001 -0.00006 -0.00010 -0.00007 -0.00005 -0.00003 0.00014 0.00012 -0.00014 0.00004 -0.00017 -0.00005 0.00008 0.00004 0.00002 0.00016 -0.00012 0.00000 0.00023 0.00013 -0.00003 0.00013 -0.00005 0.00002 -0.00006 0.00011 0.00001 0.00009 -0.00001 -0.00005 -0.00004 0.00024 0.00001 0.00029 -0.00004 -0.00026 -0.00046 -0.00004 -0.00009 -0.00022 0.00018 -0.00017 0.00002 -0.00023 -0.00004 0.00014 0.00030 0.00010 -0.00000 -0.00018 0.00004 0.00006 -0.00009 0.00013 0.00012 -0.00003 0.00019 0.00001 -0.00014 0.00008 -0.00033 0.00038 0.00003 -0.00024 -0.00014 -0.00001 -0.00003 0.00018 0.00016 0.00005 0.00002 0.00013 0.00009 0.00025 0.00020 -0.00011 -0.00015 -0.00006 -0.00011 0.00016 0.00016 0.00020 0.00020 -0.00011 -0.00014 0.00008 0.00005 0.00026 0.00005 -0.00027 -0.00028 0.00026 0.00028 0.00001 0.00012 -0.00059 -0.00044 0.00010 0.00016 0.00016 -0.00024 -0.00042 -0.00001 0.00002 0.00076 -0.00059 -0.00005 0.00105 -0.00005 0.00120 -0.00001 0.00002 -0.00006 -0.00002 -0.00001 -0.00003 0.00020 0.00021 0.00000 0.00002 -0.00003 -0.00005 -0.00007 -0.00000 -0.00010 0.00010 0.00013 -0.00080 0.00001 -0.00015 0.00000 0.00052 -0.00057 -0.00031 0.00060 0.00016 0.00004 0.00044 0.00065 -0.00000 -0.00034 0.00001 -0.00054 -0.00043 -0.00021 0.00001 0.00007 0.00036 -0.00080 -0.00001 -0.00043 0.00076 0.00032 0.00007 0.00017 -0.00031 -0.00009 0.00025 -0.00007 0.00068 0.00043 -0.00007 0.00012 -0.00004 0.00025 0.00042 0.00027 -0.00121 -0.00137 -0.00124 0.00047 -0.00048 0.00061 0.00047 -0.00048 0.00061 0.00046 -0.00049 0.00060 0.00044 0.00270 0.00158 0.00080 0.00068 0.00039 -0.00048 0.00043 -0.00044 0.00081 -0.00006 0.00001 0.00001 -0.00017 -0.00017 -0.00017 -0.00102 -0.00003 -0.00088 0.00008 0.00029 0.00007 0.00029 0.00027 0.00007 -0.00030 -0.00050 -0.00005 -0.00055 0.00164 0.00177 -0.00147 -0.00135 -0.00052 -0.00089 -0.00177 -0.00197 2.65847 2.69176 2.69131 2.78418 3.63527 3.64207 1.81479 3.57474 3.59595 1.84204 3.61915 1.85314 3.49990 1.81680 1.83423 3.46984 1.85463 1.85563 1.84699 3.22893 3.50769 1.83415 1.84516 1.87723 1.92162 1.91924 1.91501 1.87498 1.91323 1.91941 2.12663 2.11041 1.89293 2.02912 2.07937 2.00574 1.94476 1.48956 1.60299 1.79356 1.82168 2.71543 1.78136 1.87815 1.86822 2.84168 2.87422 1.86021 1.77792 1.68630 2.71067 1.90628 1.82644 1.61434 1.90678 1.57474 1.82594 2.92029 2.82435 2.87355 2.97139 2.98745 3.05772 3.12594 3.14499 3.20081 3.10318 3.09378 1.00405 -1.08115 -3.14123 -1.04998 1.03126 -0.04455 2.24706 -2.29303 -2.15680 0.13481 1.87791 2.06868 -1.92289 -0.17980 0.54638 -0.53917 1.44278 -2.60277 -0.65693 -2.41996 -0.51242 1.59094 -2.78471 -0.39805 1.50948 1.74236 -0.05278 0.12667 -1.66847 1.39759 -0.49672 -0.47851 -2.37282 0.72880 -1.09067 2.42447 0.60500 0.58430 -1.23349 2.23711 0.41932 0.75062 -1.08525 -0.83303 0.97646 0.22819 -1.73484 -0.89889 1.07155 -0.74570 1.14867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.001600 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.610375e-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 R24 1 1 1 1 3 4 5 5 5 7 7 8 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 11 17 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.4067 1.4243 1.4241 1.4735 1.9239 1.9273 0.9603 1.8913 1.9032 0.9748 1.9146 0.9807 1.8514 0.9614 0.9706 1.8362 0.9814 0.982 0.9774 1.7086 1.8561 0.9706 0.9764 0.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 1 6 6 15 11 11 13 3 13 13 15 10 5 8 8 14 4 7 7 8 7 7 9 1 1 1 1 1 1 3 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 11 17 6 15 19 15 19 19 13 14 14 10 15 21 21 12 12 14 17 17 16 8 19 19 9 21 21 110.1036 109.9683 109.7225 107.4343 109.6144 109.9668 121.8928 120.917 108.4655 116.26 119.1096 114.9531 111.4442 85.3112 91.8359 102.7614 104.3495 155.5454 102.0645 107.6298 107.0405 162.8475 164.7056 106.5946 101.8668 96.6138 155.2892 109.2679 104.6479 92.5194 109.2065 90.2078 104.6144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 18 16 10 5 12 18 16 10 5 7 8 14 19 21 7 8 14 19 20 18 16 18 20 20 18 16 18 3 1 1 10 8 3 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.8407 164.6474 170.2337 171.1725 175.1552 179.0784 180.1983 183.3863 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 D48 D49 D50 D51 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 15 15 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 19 13 14 11 14 15 21 13 21 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 16 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 11 17 15 15 15 18 18 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 11 11 13 13 13 13 15 15 17 11 11 11 17 17 17 6 15 19 6 15 19 6 15 19 10 16 12 12 12 7 8 7 8 7 8 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 21 3 3 12 12 10 10 5 5 4 177.2464 57.5033 -61.9609 -179.9103 -60.081 59.1577 -2.5792 128.7746 -131.4154 -123.6026 7.7513 107.5612 118.5004 -110.1457 -10.3358 31.28 -31.0467 82.5746 -149.1739 -37.6786 -138.6759 -29.3324 91.1298 -159.5267 -22.8529 86.4905 99.8291 -3.0248 7.2675 -95.5863 80.0854 -28.4016 -27.4152 -135.9023 41.7528 -62.5075 138.9077 34.6474 33.4622 -70.6776 128.1938 24.0541 43.0101 -62.1491 -47.8234 55.8461 13.1583 -99.3214 -51.473 61.4464 -42.6244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0219184298 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:-1.8201,-.2285,-.207;-3.0584,-.8673,-.1056;-1.4622,-.1056,-1.5658;-1.9099,1.07,.3343;-.8003,-1.007,.5149;-1.2267,-1.7534,.9371;1.974,-.1652,2.0064;1.0506,1.682,1.1627;3.7577,-.0492,.6739;1.2896,.931,-1.9434;.366,.702,-2.1;1.6961,-1.5746,-.8466;1.6777,-.7355,-1.3523;1.244,1.4662,-1.1234;.826,-1.5656,-.4143;.8257,2.3028,.4378;-.1302,2.197,.3669;1.1588,.2853,2.2928;.4447,-.1767,1.8258;3.4252,-.8627,1.0584;2.8401,-1.2344,.3507; 0.000000 1.397038 0.000000 1.410565 2.293492 0.000000 1.409603 2.294685 2.278764 0.000000 1.472087 2.345945 2.362193 2.361639 0.000000 1.996588 2.286350 3.005916 2.966722 0.957774 0.000000 4.393002 5.502624 4.957069 4.405261 3.260399 3.729712 0.000000 3.710321 4.999084 4.117577 3.134476 3.328022 4.127811 2.230863 0.000000 5.649701 6.909060 5.680363 5.786924 4.660197 5.274256 2.229462 3.250269 0.000000 3.745698 5.051420 2.964786 3.929910 3.763904 4.672906 4.155923 3.204571 3.728568 0.000000 3.037770 4.262169 2.068738 3.352687 3.334376 4.217767 4.494524 3.474830 4.445469 0.964468 0.000000 3.819023 4.863606 3.556756 4.625083 2.899649 3.428821 3.194285 3.880645 2.981367 2.765235 2.919437 0.000000 3.715330 4.899230 3.209628 4.356049 3.114613 3.835857 3.419700 3.544415 2.983705 1.810326 2.084705 0.979921 0.000000 3.619473 4.999174 3.160710 3.496984 3.602722 4.551502 3.604179 2.304397 3.441614 0.980283 1.519495 3.086643 2.255614 0.000000 2.972009 3.958727 2.948542 3.871921 1.954572 2.464831 3.023073 3.617218 3.475349 2.964226 2.862740 0.971631 1.514771 3.141569 0.000000 3.717997 5.042925 3.879403 3.002325 3.688431 4.573277 3.141726 0.980553 3.766184 2.787037 3.035590 4.176360 3.627950 1.820005 3.961206 0.000000 3.011367 4.264727 3.288149 2.106828 3.276665 4.139275 3.563120 1.514159 4.500524 2.992693 2.926934 4.362692 3.850166 2.154871 3.960065 0.964292 0.000000 3.922584 4.986558 4.680983 3.724011 2.944334 3.418357 0.974409 1.799835 3.080016 4.287134 4.483153 3.688301 3.820732 3.615492 3.296185 2.760826 3.004187 0.000000 3.043698 4.059439 3.891597 3.053312 1.989455 2.463659 1.539974 2.064275 3.509777 4.018439 4.023664 3.265237 3.454405 3.469203 2.663158 2.866959 2.844865 0.970293 0.000000 5.432849 6.587190 5.598764 5.720308 4.262699 4.737947 1.868454 3.482106 0.959282 4.097420 4.667146 2.669308 2.980124 3.865372 3.068914 4.142829 4.741348 2.824510 3.153169 0.000000 4.799967 5.927426 4.843233 5.279393 3.651130 4.141494 2.152814 3.516662 1.533352 3.515119 3.984552 1.690510 2.121382 3.466035 2.179721 4.071528 4.538402 2.984552 3.005349 0.990599 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:1.8976,.0172,-.2937;3.0867,.0402,-1.0267;1.8057,-1.1967,.4188;1.8979,1.0689,.6449;.7504,.155,-1.2059;1.0803,.2815,-2.0961;-2.2467,1.3776,-.8155;-1.1587,1.5732,1.1222;-3.7435,-.0537,.0102;-.8123,-1.547,1.7653;.1216,-1.6302,1.5393;-1.4485,-1.7136,-.9206;-1.3247,-1.8004,.0476;-.9171,-.5819,1.9016;-.6762,-1.1807,-1.173;-.7931,1.2327,1.966;.1575,1.2838,1.8126;-1.4956,1.9607,-.6028;-.7112,1.4672,-.8902;-3.4994,-.0051,-.9162;-2.7949,-.6952,-1.0095; 1.1089972 0.5643870 0.5532083 -24.49884 -24.49774 -24.49601 -19.00867 -18.99562 -18.99471 -18.99454 -18.99381 -18.99094 -6.70955 -1.05602 -1.01119 -1.00968 -0.90721 -0.89491 -0.89032 -0.88122 -0.87429 -0.87098 -0.43404 -0.41941 -0.40781 -0.40581 -0.40303 -0.40012 -0.38399 -0.36055 -0.35564 -0.30994 -0.29591 -0.29060 -0.27901 -0.27760 -0.27341 -0.26638 -0.26348 -0.24535 -0.24080 -0.22436 -0.21788 -0.20724 -0.19665 -0.19528 -0.18948 -0.18754 -0.18624 0.10599 0.12826 0.14250 0.14941 0.16042 0.20105 0.20279 0.22123 0.22307 0.23166 0.24440 0.25300 0.25469 0.26839 0.27618 0.28266 0.28741 0.29233 0.30546 0.31491 0.32095 0.32794 0.33035 0.33797 0.35757 0.36229 0.36505 0.36709 0.37338 0.38013 0.38367 0.39342 0.39641 0.40106 0.40215 0.40363 0.41181 0.43329 0.43524 0.45027 0.46002 0.46259 0.46602 0.48486 0.48915 0.52434 0.55312 0.55661 0.56379 0.57962 0.59151 0.59903 0.62006 0.62527 0.63501 0.64087 0.66107 0.67008 0.67834 0.68719 0.69090 0.70289 0.70807 0.73055 0.75309 0.75685 0.76669 0.80054 0.81363 0.90734 1.05627 1.06785 1.07743 1.09651 1.09854 1.10704 1.13132 1.14208 1.14582 1.15695 1.16954 1.17585 1.19047 1.20625 1.21155 1.21949 1.22887 1.24259 1.24745 1.32492 1.33861 1.36805 1.37455 1.41945 1.42778 1.43848 1.44706 1.46400 1.46930 1.48133 1.49948 1.50406 1.51537 1.52213 1.53431 1.54633 1.55739 1.55941 1.56647 1.58599 1.58938 1.59570 1.60266 1.62603 1.63003 1.64270 1.64356 1.66906 1.69478 1.72946 1.73533 1.78701 1.79309 1.82229 1.83466 1.85568 1.86407 1.89479 1.93610 1.94847 2.14382 2.15322 2.16426 2.19020 2.22941 2.24972 2.26394 2.28303 2.31705 2.40960 2.43642 2.44086 2.46319 2.46655 2.50576 2.55048 2.57365 2.69727 2.75822 2.77556 2.78964 2.81214 2.81542 2.83953 2.87597 2.89769 2.92335 2.94288 3.17315 3.20592 3.21777 3.23553 3.24546 3.26276 3.27447 3.27603 3.28313 3.28454 3.30308 3.31520 3.35778 3.45851 3.46465 3.46748 3.48724 3.50362 3.65120 3.80266 3.81407 3.83676 3.86196 3.88777 3.92560 3.94598 3.95192 3.96028 3.97810 3.98429 4.01548 4.02200 4.02408 4.05201 4.05691 4.06737 4.08779 4.10367 4.11985 4.25194 4.38816 4.39684 4.49912 4.78632 4.80593 5.12559 5.13434 5.17024 5.17677 5.19125 5.19951 5.44740 5.48361 5.52676 5.54725 5.58556 5.62238 5.70981 5.77128 5.78949 5.81198 5.83044 5.89656 6.45044 6.46076 6.47089 6.51428 6.56419 6.58741 6.59288 6.71955 6.74762 14.70680 50.00945 50.03795 50.04390 50.05756 50.06931 50.09010 66.96815 66.98152 66.98950 1-A. -0.8683 -0.0669 -0.8420 1.2114 -94.1955 -81.7586 -73.0221 0.5911 -4.0231 -0.9898 -11.2034 1.2335 9.9699 0.5911 -4.0231 -0.9898 -7.8155 -5.1471 -31.0582 22.8530 -1.2831 40.1242 27.2316 3.4080 -0.9558 -1.2827 -1777.0502 -675.4896 -587.5508 -2.1812 -95.4902 8.2422 4.3109 13.6522 -6.3424 -387.8074 -396.8412 -234.7892 -1.9080 -6.8121 -1.9882 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; 0.000000 1.406748 0.000000 1.424336 2.320577 0.000000 1.424096 2.318463 2.296136 0.000000 1.473451 2.355626 2.368291 2.373218 0.000000 1.997415 2.290494 3.011811 2.984987 0.960337 0.000000 4.311524 5.433822 4.884076 4.297814 3.198460 3.688130 0.000000 3.660823 4.954029 4.058585 2.996102 3.375258 4.193327 2.359897 0.000000 5.891828 7.133619 5.937847 6.057912 4.844379 5.415340 2.408565 3.764301 0.000000 3.669729 4.977099 2.836084 3.802730 3.790459 4.708015 4.258312 3.216747 4.280875 0.000000 2.936974 4.156436 1.923927 3.217454 3.328651 4.209822 4.539026 3.460437 4.931245 0.970624 0.000000 3.725118 4.815018 3.432261 4.499159 2.845759 3.420896 3.156961 3.873562 3.085096 2.789551 2.918731 0.000000 3.641728 4.862223 3.097989 4.238649 3.100943 3.855734 3.419028 3.530796 3.248416 1.836191 2.104258 0.981962 0.000000 3.581435 4.959952 3.078065 3.384070 3.679537 4.636788 3.754258 2.333757 4.065193 0.981441 1.525183 3.128154 2.286499 0.000000 2.865984 3.898642 2.818184 3.748675 1.891268 2.455934 2.993824 3.622679 3.631403 2.974387 2.833646 0.977405 1.523410 3.184460 0.000000 3.653017 4.963635 3.814452 2.838168 3.731973 4.620730 3.279523 0.980667 4.383102 2.814512 3.033878 4.188172 3.639088 1.856078 3.969232 0.000000 2.926253 4.151378 3.226598 1.927306 3.288715 4.141038 3.637490 1.514994 5.047885 3.007256 2.907500 4.336137 3.837680 2.191357 3.920855 0.970587 0.000000 3.804614 4.889324 4.562886 3.571717 2.869198 3.380360 0.974793 1.851433 3.300505 4.284463 4.429871 3.602436 3.748940 3.658182 3.219470 2.799905 2.993840 0.000000 2.919197 3.961304 3.767110 2.916198 1.903206 2.425046 1.544331 2.130750 3.731870 3.999176 3.950040 3.172477 3.378864 3.506374 2.571112 2.904304 2.828321 0.976403 0.000000 5.418320 6.564561 5.605672 5.713907 4.222599 4.678377 1.914616 3.745369 0.961414 4.410491 4.898517 2.694070 3.114118 4.224271 3.089197 4.468918 4.984129 2.871527 3.177534 0.000000 4.758289 5.901427 4.800840 5.224061 3.611660 4.112914 2.160186 3.660201 1.546974 3.717332 4.126919 1.708575 2.213537 3.698404 2.203023 4.261185 4.667906 2.975462 2.989823 0.993406 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:1.8211,.3921,-.0292;2.9982,1.1612,-.0712;1.7462,-.4513,-1.1745;1.8304,-.4488,1.1201;.647,1.2816,.0077;.9549,2.1908,.0356;-2.254,.8775,1.2927;-1.0342,-1.099,1.7103;-4.0657,.1676,-.1269;-.6004,-2.0358,-1.3362;.3085,-1.7058,-1.4207;-1.4761,.5798,-1.7524;-1.2995,-.386,-1.7375;-.7119,-2.1175,-.3646;-.7051,.9359,-1.2687;-.5656,-1.928,1.476;.362,-1.6425,1.4856;-1.4743,.6941,1.8482;-.7123,.9674,1.3022;-3.564,.9873,-.0993;-2.8529,.8691,-.7828; 1.0777979 0.5705097 0.5692664 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= 2.07D-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 -3.41625449e-01 -2.63291620e-02 -3.31259016e-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 0.001660436 -0.002004501 0.001750977 -0.007960869 -0.005081041 0.001564181 0.005913446 0.001373202 -0.008063607 0.002854968 0.008935087 0.003491547 0.006471104 -0.000422995 0.001370364 -0.001817528 -0.001632881 0.000770590 0.001681025 -0.002298323 0.000579709 0.000181092 -0.000088365 0.002445103 0.002545590 0.002187997 -0.001307930 0.003125683 -0.000842098 -0.000846932 -0.005723605 -0.001231313 -0.001093398 0.002296292 -0.002155316 -0.000349413 0.000147215 0.001428789 -0.001900660 0.000499766 0.002348318 0.001227641 -0.005202784 0.000315314 0.001586566 0.002930405 0.000964960 -0.002078353 -0.005959037 -0.000368797 0.000058786 0.000617197 0.002798094 0.001678658 -0.004223960 -0.002566016 -0.002708883 0.000493501 -0.000549744 0.003543596 -0.000529938 -0.001110371 -0.001718544 0.008935087 0.003061957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.056151854618 -783.056153502583 -0.000001647964 -783.056153470031 0.000000032552 -783.056153544133 -0.000000074102 -783.056153544365 -0.000000000232 -783.056153544521 -0.000000000156 -783.056153544524 -0.000000000003 -783.056153545 7 7.806857639389e+02 -3.202164188690e+03 9.737253297511e+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) PT5999.800S Wed Jun 28 08:47:20 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 1.123992 -0.469225 -0.488122 -0.476296 -0.951767 0.293232 0.388078 0.376370 0.238228 -0.667379 0.276417 -0.709336 0.346931 0.386118 0.365389 -0.669783 0.269336 -0.743458 0.368736 -0.665401 0.407940 -1.00000 -24.50439 -24.50373 -24.50168 -19.00766 -18.99704 -18.99043 -18.98840 -18.98721 -18.98664 -6.71940 -1.05771 -1.01520 -1.01364 -0.90119 -0.88719 -0.88216 -0.88105 -0.86819 -0.86601 -0.43921 -0.41935 -0.40438 -0.39993 -0.39786 -0.39269 -0.38047 -0.36225 -0.35818 -0.31251 -0.29434 -0.28600 -0.28110 -0.27658 -0.26763 -0.26462 -0.26166 -0.24762 -0.24088 -0.22943 -0.22148 -0.20512 -0.19322 -0.19075 -0.18851 -0.18425 -0.17839 0.10705 0.12954 0.14253 0.15042 0.15972 0.20414 0.20572 0.21916 0.22744 0.23282 0.24449 0.25539 0.25934 0.27278 0.27935 0.28355 0.28739 0.29175 0.30200 0.32144 0.32916 0.33063 0.33173 0.33629 0.35738 0.36346 0.36567 0.37004 0.37227 0.38058 0.38819 0.39341 0.39618 0.39910 0.40058 0.40648 0.41810 0.42587 0.42790 0.44456 0.45156 0.45879 0.46354 0.48001 0.48632 0.51693 0.54102 0.55839 0.56463 0.58023 0.58938 0.60585 0.60950 0.61958 0.63496 0.64619 0.65652 0.67083 0.67367 0.68269 0.69434 0.70332 0.71195 0.73168 0.75315 0.75556 0.76187 0.79108 0.80810 0.91136 1.06377 1.07348 1.08355 1.09391 1.10026 1.11996 1.13913 1.14519 1.15083 1.15756 1.16535 1.18455 1.19522 1.21284 1.22067 1.22569 1.23253 1.24162 1.25683 1.32448 1.35377 1.36498 1.37068 1.41206 1.42256 1.42634 1.44391 1.46429 1.47757 1.48821 1.50272 1.50549 1.51580 1.51981 1.53580 1.53781 1.54920 1.55503 1.56646 1.57860 1.58225 1.59216 1.60440 1.61904 1.64240 1.64456 1.65859 1.66575 1.70817 1.73746 1.74257 1.77804 1.80064 1.81523 1.83620 1.85414 1.87222 1.89945 1.94600 1.95633 2.13371 2.14521 2.15352 2.18893 2.21536 2.26645 2.30559 2.33215 2.33800 2.37652 2.42404 2.43568 2.46215 2.49310 2.50245 2.52693 2.56233 2.64773 2.74189 2.76719 2.77430 2.81532 2.82489 2.83407 2.85890 2.90198 2.91845 2.94589 3.17387 3.20915 3.22258 3.23704 3.24713 3.26014 3.27297 3.28014 3.28401 3.28927 3.30028 3.30565 3.35036 3.43370 3.46794 3.46978 3.49238 3.50579 3.64846 3.80221 3.81099 3.83955 3.86550 3.87548 3.92433 3.94181 3.94811 3.96553 3.97764 3.98103 4.00875 4.01829 4.02742 4.05076 4.05397 4.06709 4.08342 4.09271 4.11360 4.23216 4.36329 4.37471 4.48197 4.77664 4.79773 5.13070 5.13550 5.17068 5.17626 5.19565 5.20428 5.44951 5.47242 5.51959 5.55038 5.57739 5.62355 5.70433 5.76751 5.78320 5.80417 5.82633 5.89241 6.45184 6.45953 6.47157 6.51406 6.56668 6.59554 6.60476 6.73103 6.76853 14.67549 49.99628 50.03889 50.04224 50.05638 50.06548 50.08977 66.96275 66.97791 66.98594 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 1.135426 -0.451137 -0.493658 -0.487123 -0.956223 0.294381 0.378117 0.355638 0.234640 -0.660103 0.277365 -0.713187 0.355146 0.367417 0.365297 -0.651226 0.272047 -0.725178 0.370992 -0.667942 0.399312 -1.00000 -4.10972737e-01 4.42481752e-01 -1.11314129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0446 1.1247 -0.2829 1.5608 -88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545 -6.6710 6.9775 -0.3065 4.0687 0.6162 0.0545 -23.1137 37.5159 -5.3345 26.5031 -45.8159 1.3282 21.0505 4.0795 -0.1029 0.3827 -1603.2571 -643.2166 -665.8907 98.3313 -2.6576 -4.3874 -3.7236 4.6321 0.7621 -402.3607 -373.5263 -243.9752 4.6951 0.0655 7.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0561535 2.618E-9 3.409E-5 -3.6029904,3.3957408,0.2072495,3.1558501,-3.147374,-1.7321022 C01 [X(B1F3H11O6)] 0.3522348 -0.4537083 0.2171612 0.000128131 -0.000000773 0.000041578 -0.000016916 0.000000768 -0.000007175 -0.000053047 0.000009813 -0.000002430 -0.000013089 -0.000029638 -0.000044181 -0.000037950 0.000063563 -0.000011675 -0.000007902 0.000010201 -0.000008836 -0.000039667 0.000028886 0.000026775 -0.000013046 0.000099709 -0.000068367 -0.000012979 -0.000024311 0.000000201 -0.000007177 0.000016727 0.000024861 0.000029997 -0.000019221 0.000041972 -0.000015867 0.000027967 0.000000427 -0.000009099 -0.000023585 -0.000005689 0.000000704 -0.000007012 -0.000043179 0.000007450 -0.000018297 -0.000026331 0.000007366 -0.000051631 0.000018189 0.000018412 0.000001555 0.000041014 0.000005406 -0.000063398 0.000011144 0.000006975 -0.000020848 0.000019668 -0.000025831 0.000003789 -0.000038726 0.000048129 -0.000004264 0.000030761 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF4 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; Optimization acidity/ CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 3 4 5 5 5 7 7 8 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 11 17 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.4067 1.4243 1.4241 1.4735 1.9239 1.9273 0.9603 1.8913 1.9032 0.9748 1.9146 0.9807 1.8514 0.9614 0.9706 1.8362 0.9814 0.982 0.9774 1.7086 1.8561 0.9706 0.9764 0.9934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 6 15 11 11 13 3 13 13 15 10 5 8 8 14 4 7 7 8 7 7 9 1 1 1 1 1 1 3 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 11 17 6 15 19 15 19 19 13 14 14 10 15 21 21 12 12 14 17 17 16 8 19 19 9 21 21 110.1036 109.9683 109.7225 107.4343 109.6144 109.9668 121.8928 120.917 108.4655 116.26 119.1096 114.9531 111.4442 85.3112 91.8359 102.7614 104.3495 155.5454 102.0645 107.6298 107.0405 162.8475 164.7056 106.5946 101.8668 96.6138 155.2892 109.2679 104.6479 92.5194 109.2065 90.2078 104.6144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 18 16 10 5 12 18 16 10 5 12 7 8 14 19 21 7 8 14 19 21 20 18 16 18 20 20 18 16 18 20 3 1 1 10 8 3 1 1 10 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.3104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.8407 164.6474 170.2337 171.1725 175.1552 179.0784 180.1983 183.3863 177.8017 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 D48 D49 D50 D51 D52 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 15 15 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 19 13 14 11 14 15 21 13 21 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 10 10 10 10 12 12 12 12 16 16 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 11 17 15 15 15 18 18 18 18 18 18 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 11 11 13 13 13 13 15 15 17 17 11 11 11 17 17 17 6 15 19 6 15 19 6 15 19 10 16 12 12 12 7 8 7 8 7 8 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 21 3 3 12 12 10 10 5 5 4 4 177.2464 57.5033 -61.9609 -179.9103 -60.081 59.1577 -2.5792 128.7746 -131.4154 -123.6026 7.7513 107.5612 118.5004 -110.1457 -10.3358 31.28 -31.0467 82.5746 -149.1739 -37.6786 -138.6759 -29.3324 91.1298 -159.5267 -22.8529 86.4905 99.8291 -3.0248 7.2675 -95.5863 80.0854 -28.4016 -27.4152 -135.9023 41.7528 -62.5075 138.9077 34.6474 33.4622 -70.6776 128.1938 24.0541 43.0101 -62.1491 -47.8234 55.8461 13.1583 -99.3214 -51.473 61.4464 -42.6244 65.9269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00052 0.00064 0.00105 0.00109 0.00132 0.00256 0.00351 0.00368 0.00446 0.00501 0.00567 0.00618 0.00678 0.00780 0.00864 0.01099 0.01147 0.01229 0.01250 0.01334 0.01419 0.01448 0.01599 0.01662 0.01716 0.01783 0.01992 0.02174 0.02202 0.02808 0.03087 0.04809 0.05311 0.05596 0.05741 0.06325 0.06477 0.06739 0.08473 0.09262 0.11559 0.20449 0.22408 0.24424 0.36304 0.38067 0.40888 0.43413 0.43677 0.43936 0.45391 0.46114 0.47693 0.49597 0.54044 0.54371 Angle between quadratic step and forces= 70.25 degrees. 1 2 3 0.00155609 0.00000455 0.00000000 0.00000611 0.00000238 0.00000238 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D48 D49 D50 D51 D52 2.65837 2.69160 2.69115 2.78442 3.63570 3.64208 1.81477 3.57398 3.59654 1.84209 3.61810 1.85319 3.49870 1.81681 1.83421 3.46990 1.85465 1.85564 1.84703 3.22874 3.50748 1.83414 1.84513 1.87727 1.92167 1.91931 1.91502 1.87508 1.91313 1.91928 2.12743 2.11040 1.89308 2.02912 2.07885 2.00631 1.94507 1.48896 1.60284 1.79352 1.82124 2.71478 1.78136 1.87849 1.86821 2.84223 2.87465 1.86043 1.77791 1.68623 2.71031 1.90709 1.82645 1.61477 1.90601 1.57442 1.82587 2.92012 2.82465 2.87364 2.97114 2.98752 3.05704 3.12551 3.14505 3.20070 3.10323 3.09353 1.00362 -1.08142 -3.14003 -1.04861 1.03250 -0.04502 2.24754 -2.29363 -2.15727 0.13529 1.87730 2.06822 -1.92241 -0.18039 0.54594 -0.54187 1.44120 -2.60358 -0.65762 -2.42035 -0.51195 1.59052 -2.78427 -0.39886 1.50954 1.74235 -0.05279 0.12684 -1.66830 1.39775 -0.49570 -0.47849 -2.37194 0.72872 -1.09096 2.42440 0.60471 0.58403 -1.23356 2.23740 0.41982 0.75067 -1.08471 -0.83468 0.97470 0.22966 -1.73349 -0.89837 1.07244 -0.74394 1.15064 0.00002 -0.00003 -0.00004 -0.00007 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00005 -0.00012 -0.00042 -0.00250 -0.00214 0.00001 0.00187 -0.00068 -0.00016 0.00196 -0.00044 0.00588 -0.00004 0.00004 -0.00010 -0.00020 -0.00005 -0.00010 0.00115 0.00173 0.00002 -0.00003 -0.00023 -0.00030 -0.00007 -0.00009 -0.00013 0.00040 0.00020 -0.00379 0.00115 -0.00039 0.00008 0.00210 -0.00150 -0.00150 0.00141 -0.00081 0.00012 0.00164 0.00387 -0.00022 -0.00008 -0.00039 -0.00104 -0.00157 0.00071 -0.00002 -0.00031 0.00218 -0.00114 -0.00014 -0.00059 0.00094 0.00141 -0.00011 -0.00074 -0.00274 -0.00071 0.00062 -0.00025 0.00034 0.00023 -0.00063 -0.00036 0.00020 -0.00004 0.00030 -0.00008 -0.00505 -0.00554 -0.00502 0.00176 -0.00067 0.00247 0.00193 -0.00049 0.00264 0.00173 -0.00069 0.00244 0.00279 0.01172 0.00159 -0.00040 -0.00154 0.00052 -0.00072 0.00076 -0.00048 0.00177 0.00053 -0.00043 -0.00033 0.00037 0.00047 0.00000 -0.00131 0.00047 -0.00085 0.00078 0.00148 0.00009 0.00079 -0.00063 -0.00091 -0.00166 -0.00194 -0.00104 -0.00254 0.00195 0.00201 -0.00067 -0.00011 0.00071 0.00039 -0.00927 -0.00861 0.00018 0.00005 -0.00012 -0.00042 -0.00250 -0.00214 0.00001 0.00187 -0.00068 -0.00016 0.00196 -0.00044 0.00588 -0.00004 0.00004 -0.00010 -0.00020 -0.00005 -0.00010 0.00115 0.00173 0.00002 -0.00003 -0.00022 -0.00030 -0.00007 -0.00009 -0.00013 0.00040 0.00019 -0.00379 0.00114 -0.00039 0.00008 0.00210 -0.00150 -0.00150 0.00141 -0.00081 0.00013 0.00164 0.00387 -0.00022 -0.00008 -0.00039 -0.00104 -0.00157 0.00071 -0.00002 -0.00032 0.00217 -0.00114 -0.00014 -0.00059 0.00094 0.00141 -0.00011 -0.00074 -0.00274 -0.00071 0.00062 -0.00025 0.00034 0.00023 -0.00063 -0.00037 0.00020 -0.00004 0.00030 -0.00008 -0.00505 -0.00553 -0.00502 0.00176 -0.00066 0.00247 0.00193 -0.00049 0.00264 0.00173 -0.00069 0.00244 0.00280 0.01173 0.00159 -0.00040 -0.00154 0.00052 -0.00072 0.00076 -0.00048 0.00177 0.00053 -0.00043 -0.00033 0.00037 0.00047 0.00000 -0.00131 0.00047 -0.00085 0.00078 0.00148 0.00009 0.00078 -0.00063 -0.00091 -0.00166 -0.00194 -0.00104 -0.00254 0.00195 0.00201 -0.00067 -0.00011 0.00071 0.00039 -0.00927 -0.00861 2.65855 2.69166 2.69104 2.78400 3.63320 3.63994 1.81478 3.57585 3.59586 1.84193 3.62006 1.85275 3.50458 1.81677 1.83425 3.46980 1.85445 1.85559 1.84692 3.22989 3.50921 1.83416 1.84511 1.87704 1.92137 1.91924 1.91493 1.87495 1.91354 1.91948 2.12364 2.11154 1.89269 2.02920 2.08095 2.00482 1.94357 1.49037 1.60203 1.79365 1.82288 2.71865 1.78114 1.87841 1.86782 2.84119 2.87309 1.86114 1.77789 1.68591 2.71248 1.90594 1.82631 1.61418 1.90695 1.57583 1.82575 2.91937 2.82191 2.87293 2.97176 2.98728 3.05738 3.12574 3.14442 3.20033 3.10342 3.09350 1.00392 -1.08150 3.13811 -1.05414 1.02748 -0.04326 2.24688 -2.29117 -2.15534 0.13479 1.87993 2.06996 -1.92309 -0.17795 0.54873 -0.53014 1.44279 -2.60397 -0.65916 -2.41983 -0.51267 1.59128 -2.78475 -0.39708 1.51008 1.74192 -0.05312 0.12721 -1.66783 1.39776 -0.49701 -0.47802 -2.37279 0.72951 -1.08948 2.42448 0.60549 0.58340 -1.23446 2.23574 0.41788 0.74963 -1.08725 -0.83273 0.97671 0.22899 -1.73359 -0.89766 1.07283 -0.75320 1.14203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.007030 0.001559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.146233e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.7188924521 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) -0.0219509968 0.000000 1.406748 0.000000 1.424336 2.320577 0.000000 1.424096 2.318463 2.296136 0.000000 1.473451 2.355626 2.368291 2.373218 0.000000 1.997415 2.290494 3.011811 2.984987 0.960337 0.000000 4.311524 5.433822 4.884076 4.297814 3.198460 3.688130 0.000000 3.660823 4.954029 4.058585 2.996102 3.375258 4.193327 2.359897 0.000000 5.891828 7.133619 5.937847 6.057912 4.844379 5.415340 2.408565 3.764301 0.000000 3.669729 4.977099 2.836084 3.802730 3.790459 4.708015 4.258312 3.216747 4.280875 0.000000 2.936974 4.156436 1.923927 3.217454 3.328651 4.209822 4.539026 3.460437 4.931245 0.970624 0.000000 3.725118 4.815018 3.432261 4.499159 2.845759 3.420896 3.156961 3.873562 3.085096 2.789551 2.918731 0.000000 3.641728 4.862223 3.097989 4.238649 3.100943 3.855734 3.419028 3.530796 3.248416 1.836191 2.104258 0.981962 0.000000 3.581435 4.959952 3.078065 3.384070 3.679537 4.636788 3.754258 2.333757 4.065193 0.981441 1.525183 3.128154 2.286499 0.000000 2.865984 3.898642 2.818184 3.748675 1.891268 2.455934 2.993824 3.622679 3.631403 2.974387 2.833646 0.977405 1.523410 3.184460 0.000000 3.653017 4.963635 3.814452 2.838168 3.731973 4.620730 3.279523 0.980667 4.383102 2.814512 3.033878 4.188172 3.639088 1.856078 3.969232 0.000000 2.926253 4.151378 3.226598 1.927306 3.288715 4.141038 3.637490 1.514994 5.047885 3.007256 2.907500 4.336137 3.837680 2.191357 3.920855 0.970587 0.000000 3.804614 4.889324 4.562886 3.571717 2.869198 3.380360 0.974793 1.851433 3.300505 4.284463 4.429871 3.602436 3.748940 3.658182 3.219470 2.799905 2.993840 0.000000 2.919197 3.961304 3.767110 2.916198 1.903206 2.425046 1.544331 2.130750 3.731870 3.999176 3.950040 3.172477 3.378864 3.506374 2.571112 2.904304 2.828321 0.976403 0.000000 5.418320 6.564561 5.605672 5.713907 4.222599 4.678377 1.914616 3.745369 0.961414 4.410491 4.898517 2.694070 3.114118 4.224271 3.089197 4.468918 4.984129 2.871527 3.177534 0.000000 4.758289 5.901427 4.800840 5.224061 3.611660 4.112914 2.160186 3.660201 1.546974 3.717332 4.126919 1.708575 2.213537 3.698404 2.203023 4.261185 4.667906 2.975462 2.989823 0.993406 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:1.8211,.3921,-.0292;2.9982,1.1612,-.0712;1.7462,-.4513,-1.1745;1.8304,-.4488,1.1201;.647,1.2816,.0077;.9549,2.1908,.0356;-2.254,.8775,1.2927;-1.0342,-1.099,1.7103;-4.0657,.1676,-.1269;-.6004,-2.0358,-1.3362;.3085,-1.7058,-1.4207;-1.4761,.5798,-1.7524;-1.2995,-.386,-1.7375;-.7119,-2.1175,-.3646;-.7051,.9359,-1.2687;-.5656,-1.928,1.476;.362,-1.6425,1.4856;-1.4743,.6941,1.8482;-.7123,.9674,1.3022;-3.564,.9873,-.0993;-2.8529,.8691,-.7828; 1.0777979 0.5705097 0.5692664 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= 2.07D-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 -783.056153544530 -783.056153545 1 7.806857674398e+02 -3.202164182926e+03 9.737253204867e+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= 3.40D+01 1.26D+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= 2.84D+00 2.30D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.95D-02 2.72D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.88D-04 1.80D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.32D-07 5.61D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.94D-10 1.79D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.51D-13 5.87D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.22D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.245 0.444 68.241 -0.291 0.035 66.757 84.513 2.099 82.201 -0.811 0.041 79.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3201.800S Wed Jun 28 08:54:01 2023 -24.50439 -24.50373 -24.50168 -19.00766 -18.99704 -18.99043 -18.98840 -18.98721 -18.98664 -6.71939 -1.05771 -1.01520 -1.01364 -0.90119 -0.88719 -0.88216 -0.88105 -0.86819 -0.86601 -0.43921 -0.41935 -0.40438 -0.39994 -0.39786 -0.39269 -0.38047 -0.36225 -0.35818 -0.31251 -0.29434 -0.28600 -0.28110 -0.27658 -0.26763 -0.26462 -0.26166 -0.24762 -0.24088 -0.22943 -0.22148 -0.20512 -0.19322 -0.19075 -0.18851 -0.18425 -0.17839 0.10705 0.12954 0.14253 0.15042 0.15972 0.20414 0.20572 0.21916 0.22744 0.23282 0.24449 0.25539 0.25934 0.27278 0.27935 0.28355 0.28739 0.29175 0.30200 0.32144 0.32916 0.33063 0.33173 0.33629 0.35738 0.36346 0.36567 0.37004 0.37227 0.38058 0.38819 0.39341 0.39618 0.39910 0.40058 0.40648 0.41810 0.42587 0.42790 0.44456 0.45156 0.45879 0.46354 0.48001 0.48632 0.51693 0.54102 0.55839 0.56463 0.58023 0.58938 0.60585 0.60950 0.61958 0.63496 0.64619 0.65652 0.67083 0.67367 0.68269 0.69434 0.70332 0.71195 0.73168 0.75315 0.75556 0.76187 0.79108 0.80810 0.91136 1.06377 1.07348 1.08355 1.09391 1.10026 1.11996 1.13913 1.14519 1.15083 1.15756 1.16535 1.18455 1.19522 1.21284 1.22067 1.22569 1.23253 1.24162 1.25683 1.32448 1.35377 1.36498 1.37068 1.41206 1.42256 1.42634 1.44391 1.46429 1.47757 1.48821 1.50272 1.50549 1.51580 1.51981 1.53580 1.53781 1.54920 1.55503 1.56646 1.57860 1.58225 1.59216 1.60440 1.61904 1.64240 1.64456 1.65859 1.66575 1.70817 1.73746 1.74257 1.77804 1.80064 1.81523 1.83620 1.85414 1.87222 1.89945 1.94600 1.95633 2.13371 2.14521 2.15352 2.18893 2.21536 2.26645 2.30559 2.33215 2.33800 2.37652 2.42404 2.43568 2.46215 2.49310 2.50245 2.52693 2.56233 2.64773 2.74189 2.76719 2.77430 2.81532 2.82489 2.83407 2.85890 2.90198 2.91845 2.94589 3.17387 3.20915 3.22258 3.23704 3.24713 3.26014 3.27297 3.28014 3.28401 3.28927 3.30028 3.30565 3.35036 3.43370 3.46794 3.46978 3.49238 3.50579 3.64846 3.80221 3.81099 3.83955 3.86550 3.87548 3.92433 3.94181 3.94811 3.96553 3.97764 3.98103 4.00875 4.01829 4.02742 4.05076 4.05397 4.06709 4.08342 4.09271 4.11360 4.23216 4.36329 4.37471 4.48197 4.77664 4.79773 5.13070 5.13550 5.17068 5.17626 5.19565 5.20428 5.44951 5.47242 5.51959 5.55038 5.57739 5.62355 5.70433 5.76751 5.78320 5.80417 5.82633 5.89241 6.45184 6.45953 6.47157 6.51406 6.56668 6.59554 6.60476 6.73103 6.76853 14.67549 49.99628 50.03889 50.04224 50.05638 50.06548 50.08977 66.96275 66.97791 66.98594 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 1.135426 -0.451137 -0.493658 -0.487123 -0.956223 0.294381 0.378117 0.355638 0.234640 -0.660104 0.277365 -0.713187 0.355146 0.367417 0.365297 -0.651226 0.272047 -0.725178 0.370993 -0.667942 0.399312 -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 1.135426 -0.451137 -0.493658 -0.487123 -0.661843 -0.015321 0.007255 -0.023541 0.023931 -0.033990 -1.00000 -4.10972488e-01 4.42481586e-01 -1.11313998e-01 7.42454670e+01 4.44220961e-01 6.82407778e+01 -2.90638454e-01 3.49972439e-02 6.67566706e+01 0.0005 0.0007 0.0008 0.9274 5.5601 7.8472 43.1855 56.0042 58.8724 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0561535 1.48E-9 3.409E-5 0.1548726 0.1719805 -782.8841731 -782.8832289 -782.9457219 -3.6029919,3.395741,0.2072509,3.1558505,-3.1473735,-1.7321019 C01 [X(B1F3H11O6)] 0.3522346 -0.453708 0.2171611 1.9943745 0.0074249 0.0557645 -0.015107 1.8317619 -0.0745014 0.0584438 -0.0826185 1.7650949 -1.1476149 -0.239202 -0.002503 -0.2603461 -0.6043465 0.0322256 0.0133808 0.0383537 -0.4809104 -0.663957 -0.0696147 0.1401754 -0.0645875 -0.5018545 0.0890944 0.1676852 0.0886086 -1.0427397 -0.6225044 -0.01765 -0.0040639 -0.0330415 -1.0522617 -0.1934719 -0.0095702 -0.1786154 -0.5347472 -1.0955975 0.2228763 -0.2126218 0.2282951 -0.768883 0.0512603 -0.2135629 0.0594549 -0.8463914 0.2518402 -0.0541258 0.0328951 -0.0246737 0.2407679 0.0303468 0.0165435 0.0282301 0.2742374 0.5794197 -0.1605615 -0.0935268 -0.1171462 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0.0171985 -0.059519 0.0291123 -0.7214952 0.12884 -0.0850074 0.1044015 -0.8015892 0.4966908 0.1349071 0.1740594 0.1242721 0.2949591 0.0505405 0.1618177 0.0530098 0.4036869 -0.9825361 0.1585022 -0.187422 0.1365844 -0.6047243 -0.1530154 -0.2163176 -0.1713677 -0.7266957 0.6669528 0.0139278 0.3574489 0.0466752 0.2939714 0.1112522 0.3773381 0.0772825 0.5853369 73.9851145|0.3553718|67.7588394|1.4180034|-0.6208527|67.4989616 0.000128163 -0.000000788 0.000041575 -0.000016908 0.000000775 -0.000007177 -0.000053053 0.000009815 -0.000002396 -0.000013085 -0.000029654 -0.000044187 -0.000037984 0.000063585 -0.000011698 -0.000007901 0.000010205 -0.000008839 -0.000039663 0.000028881 0.000026773 -0.000013045 0.000099713 -0.000068370 -0.000012976 -0.000024309 0.000000199 -0.000007183 0.000016720 0.000024857 0.000029998 -0.000019223 0.000041971 -0.000015856 0.000027940 0.000000422 -0.000009096 -0.000023558 -0.000005698 0.000000706 -0.000007005 -0.000043170 0.000007434 -0.000018296 -0.000026317 0.000007354 -0.000051644 0.000018191 0.000018421 0.000001561 0.000041015 0.000005386 -0.000063400 0.000011133 0.000006989 -0.000020843 0.000019680 -0.000025827 0.000003784 -0.000038720 0.000048123 -0.000004259 0.000030757 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; 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/ CONF4 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 46 664.7188924521 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) -0.0219509968 0.000000 1.406748 0.000000 1.424336 2.320577 0.000000 1.424096 2.318463 2.296136 0.000000 1.473451 2.355626 2.368291 2.373218 0.000000 1.997415 2.290494 3.011811 2.984987 0.960337 0.000000 4.311524 5.433822 4.884076 4.297814 3.198460 3.688130 0.000000 3.660823 4.954029 4.058585 2.996102 3.375258 4.193327 2.359897 0.000000 5.891828 7.133619 5.937847 6.057912 4.844379 5.415340 2.408565 3.764301 0.000000 3.669729 4.977099 2.836084 3.802730 3.790459 4.708015 4.258312 3.216747 4.280875 0.000000 2.936974 4.156436 1.923927 3.217454 3.328651 4.209822 4.539026 3.460437 4.931245 0.970624 0.000000 3.725118 4.815018 3.432261 4.499159 2.845759 3.420896 3.156961 3.873562 3.085096 2.789551 2.918731 0.000000 3.641728 4.862223 3.097989 4.238649 3.100943 3.855734 3.419028 3.530796 3.248416 1.836191 2.104258 0.981962 0.000000 3.581435 4.959952 3.078065 3.384070 3.679537 4.636788 3.754258 2.333757 4.065193 0.981441 1.525183 3.128154 2.286499 0.000000 2.865984 3.898642 2.818184 3.748675 1.891268 2.455934 2.993824 3.622679 3.631403 2.974387 2.833646 0.977405 1.523410 3.184460 0.000000 3.653017 4.963635 3.814452 2.838168 3.731973 4.620730 3.279523 0.980667 4.383102 2.814512 3.033878 4.188172 3.639088 1.856078 3.969232 0.000000 2.926253 4.151378 3.226598 1.927306 3.288715 4.141038 3.637490 1.514994 5.047885 3.007256 2.907500 4.336137 3.837680 2.191357 3.920855 0.970587 0.000000 3.804614 4.889324 4.562886 3.571717 2.869198 3.380360 0.974793 1.851433 3.300505 4.284463 4.429871 3.602436 3.748940 3.658182 3.219470 2.799905 2.993840 0.000000 2.919197 3.961304 3.767110 2.916198 1.903206 2.425046 1.544331 2.130750 3.731870 3.999176 3.950040 3.172477 3.378864 3.506374 2.571112 2.904304 2.828321 0.976403 0.000000 5.418320 6.564561 5.605672 5.713907 4.222599 4.678377 1.914616 3.745369 0.961414 4.410491 4.898517 2.694070 3.114118 4.224271 3.089197 4.468918 4.984129 2.871527 3.177534 0.000000 4.758289 5.901427 4.800840 5.224061 3.611660 4.112914 2.160186 3.660201 1.546974 3.717332 4.126919 1.708575 2.213537 3.698404 2.203023 4.261185 4.667906 2.975462 2.989823 0.993406 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:1.8211,.3921,-.0292;2.9982,1.1612,-.0712;1.7462,-.4513,-1.1745;1.8304,-.4488,1.1201;.647,1.2816,.0077;.9549,2.1908,.0356;-2.254,.8775,1.2927;-1.0342,-1.099,1.7103;-4.0657,.1676,-.1269;-.6004,-2.0358,-1.3362;.3085,-1.7058,-1.4207;-1.4761,.5798,-1.7524;-1.2995,-.386,-1.7375;-.7119,-2.1175,-.3646;-.7051,.9359,-1.2687;-.5656,-1.928,1.476;.362,-1.6425,1.4856;-1.4743,.6941,1.8482;-.7123,.9674,1.3022;-3.564,.9873,-.0993;-2.8529,.8691,-.7828; 1.0777979 0.5705097 0.5692664 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= 2.07D-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 -783.056153544520 -783.056153545 1 7.806857619925e+02 -3.202164179422e+03 9.737253224301e+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. PT42.400S Wed Jun 28 08:54:07 2023 -24.50439 -24.50373 -24.50168 -19.00766 -18.99704 -18.99043 -18.98840 -18.98721 -18.98664 -6.71940 -1.05771 -1.01519 -1.01364 -0.90119 -0.88719 -0.88216 -0.88105 -0.86819 -0.86601 -0.43921 -0.41935 -0.40438 -0.39993 -0.39786 -0.39269 -0.38047 -0.36225 -0.35818 -0.31251 -0.29434 -0.28600 -0.28110 -0.27658 -0.26763 -0.26462 -0.26166 -0.24762 -0.24088 -0.22943 -0.22148 -0.20512 -0.19322 -0.19075 -0.18851 -0.18425 -0.17839 0.10705 0.12954 0.14253 0.15042 0.15972 0.20414 0.20572 0.21916 0.22744 0.23282 0.24449 0.25539 0.25934 0.27278 0.27935 0.28355 0.28739 0.29175 0.30200 0.32144 0.32916 0.33063 0.33173 0.33629 0.35738 0.36346 0.36567 0.37004 0.37227 0.38058 0.38819 0.39341 0.39618 0.39910 0.40058 0.40648 0.41810 0.42587 0.42790 0.44456 0.45156 0.45879 0.46354 0.48001 0.48632 0.51693 0.54102 0.55839 0.56463 0.58023 0.58938 0.60585 0.60950 0.61958 0.63496 0.64619 0.65652 0.67083 0.67367 0.68269 0.69434 0.70332 0.71195 0.73168 0.75315 0.75556 0.76187 0.79108 0.80810 0.91136 1.06377 1.07348 1.08355 1.09391 1.10026 1.11996 1.13913 1.14519 1.15083 1.15756 1.16535 1.18455 1.19522 1.21284 1.22067 1.22569 1.23253 1.24162 1.25683 1.32448 1.35377 1.36498 1.37068 1.41206 1.42256 1.42634 1.44391 1.46429 1.47757 1.48821 1.50272 1.50549 1.51580 1.51981 1.53580 1.53781 1.54920 1.55503 1.56646 1.57860 1.58225 1.59216 1.60440 1.61904 1.64240 1.64456 1.65859 1.66575 1.70817 1.73746 1.74257 1.77804 1.80064 1.81523 1.83620 1.85414 1.87222 1.89945 1.94600 1.95633 2.13371 2.14521 2.15352 2.18893 2.21536 2.26645 2.30559 2.33215 2.33800 2.37652 2.42404 2.43568 2.46215 2.49310 2.50245 2.52693 2.56233 2.64773 2.74189 2.76719 2.77430 2.81532 2.82489 2.83407 2.85890 2.90198 2.91845 2.94589 3.17387 3.20915 3.22258 3.23704 3.24713 3.26014 3.27297 3.28014 3.28401 3.28927 3.30028 3.30565 3.35036 3.43370 3.46794 3.46978 3.49238 3.50579 3.64846 3.80221 3.81099 3.83955 3.86550 3.87548 3.92433 3.94181 3.94811 3.96553 3.97764 3.98103 4.00875 4.01829 4.02742 4.05076 4.05397 4.06709 4.08342 4.09271 4.11360 4.23216 4.36329 4.37471 4.48197 4.77664 4.79773 5.13070 5.13550 5.17068 5.17626 5.19565 5.20428 5.44951 5.47242 5.51959 5.55038 5.57739 5.62355 5.70433 5.76751 5.78320 5.80417 5.82633 5.89241 6.45184 6.45953 6.47157 6.51406 6.56668 6.59554 6.60476 6.73103 6.76853 14.67549 49.99628 50.03889 50.04224 50.05638 50.06548 50.08977 66.96275 66.97791 66.98594 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 1.135426 -0.451137 -0.493658 -0.487123 -0.956224 0.294381 0.378117 0.355638 0.234640 -0.660103 0.277365 -0.713187 0.355146 0.367417 0.365297 -0.651226 0.272047 -0.725178 0.370992 -0.667942 0.399312 -1.00000 -1.0446 1.1247 -0.2829 1.5608 -88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545 -6.6710 6.9775 -0.3065 4.0687 0.6162 0.0545 -23.1137 37.5159 -5.3345 26.5031 -45.8159 1.3282 21.0505 4.0795 -0.1029 0.3827 -1603.2571 -643.2166 -665.8907 98.3313 -2.6576 -4.3874 -3.7236 4.6321 0.7621 -402.3607 -373.5263 -243.9752 4.6951 0.0655 7.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0561535 RMSD=1.717e-09 Dipole=0.3522347,-0.4537083,0.2171611 Quadrupole=-3.6029904,3.3957409,0.2072495,3.1558499,-3.1473746,-1.7321018 PG=C01 [X(B1F3H11O6)] 0 -1.7538154025 -0.2528335477 -0.1851912362 0 -3.0126531118 -0.87067021 -0.0731866437 0 -1.3811718668 -0.145852461 -1.555747234 0 -1.8110571143 1.067360125 0.3457138794 0 -0.7452063893 -1.0440060954 0.5413148062 0 -1.1862967618 -1.7854692517 0.963119119 0 1.9553434103 -0.162394893 2.0109872181 0 0.9957891757 1.792682643 1.102117913 0 4.0465032525 -0.3968241452 0.8391179802 0 1.1731218958 0.9997163857 -2.0103115737 0 0.2484830164 0.7189383304 -2.101510285 0 1.7006306463 -1.4799941651 -0.8465393541 0 1.6702435208 -0.6446498728 -1.3618311902 0 1.1472687563 1.5764986677 -1.2166620376 0 0.8208029182 -1.489612981 -0.4209447405 0 0.6973907463 2.3944382793 0.3875855237 0 -0.2531178299 2.2019640096 0.3485076884 0 1.1368387143 0.323853027 2.2203517693 0 0.4340698239 -0.1595196491 1.7451358078 0 3.4295608352 -1.0532322701 1.1750159963 0 2.8558395296 -1.2796227204 0.3962692666 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; 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/ CONF4 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 46 664.7188924521 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) -0.0219509968 0.000000 1.406748 0.000000 1.424336 2.320577 0.000000 1.424096 2.318463 2.296136 0.000000 1.473451 2.355626 2.368291 2.373218 0.000000 1.997415 2.290494 3.011811 2.984987 0.960337 0.000000 4.311524 5.433822 4.884076 4.297814 3.198460 3.688130 0.000000 3.660823 4.954029 4.058585 2.996102 3.375258 4.193327 2.359897 0.000000 5.891828 7.133619 5.937847 6.057912 4.844379 5.415340 2.408565 3.764301 0.000000 3.669729 4.977099 2.836084 3.802730 3.790459 4.708015 4.258312 3.216747 4.280875 0.000000 2.936974 4.156436 1.923927 3.217454 3.328651 4.209822 4.539026 3.460437 4.931245 0.970624 0.000000 3.725118 4.815018 3.432261 4.499159 2.845759 3.420896 3.156961 3.873562 3.085096 2.789551 2.918731 0.000000 3.641728 4.862223 3.097989 4.238649 3.100943 3.855734 3.419028 3.530796 3.248416 1.836191 2.104258 0.981962 0.000000 3.581435 4.959952 3.078065 3.384070 3.679537 4.636788 3.754258 2.333757 4.065193 0.981441 1.525183 3.128154 2.286499 0.000000 2.865984 3.898642 2.818184 3.748675 1.891268 2.455934 2.993824 3.622679 3.631403 2.974387 2.833646 0.977405 1.523410 3.184460 0.000000 3.653017 4.963635 3.814452 2.838168 3.731973 4.620730 3.279523 0.980667 4.383102 2.814512 3.033878 4.188172 3.639088 1.856078 3.969232 0.000000 2.926253 4.151378 3.226598 1.927306 3.288715 4.141038 3.637490 1.514994 5.047885 3.007256 2.907500 4.336137 3.837680 2.191357 3.920855 0.970587 0.000000 3.804614 4.889324 4.562886 3.571717 2.869198 3.380360 0.974793 1.851433 3.300505 4.284463 4.429871 3.602436 3.748940 3.658182 3.219470 2.799905 2.993840 0.000000 2.919197 3.961304 3.767110 2.916198 1.903206 2.425046 1.544331 2.130750 3.731870 3.999176 3.950040 3.172477 3.378864 3.506374 2.571112 2.904304 2.828321 0.976403 0.000000 5.418320 6.564561 5.605672 5.713907 4.222599 4.678377 1.914616 3.745369 0.961414 4.410491 4.898517 2.694070 3.114118 4.224271 3.089197 4.468918 4.984129 2.871527 3.177534 0.000000 4.758289 5.901427 4.800840 5.224061 3.611660 4.112914 2.160186 3.660201 1.546974 3.717332 4.126919 1.708575 2.213537 3.698404 2.203023 4.261185 4.667906 2.975462 2.989823 0.993406 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:1.8211,.3921,-.0292;2.9982,1.1612,-.0712;1.7462,-.4513,-1.1745;1.8304,-.4488,1.1201;.647,1.2816,.0077;.9549,2.1908,.0356;-2.254,.8775,1.2927;-1.0342,-1.099,1.7103;-4.0657,.1676,-.1269;-.6004,-2.0358,-1.3362;.3085,-1.7058,-1.4207;-1.4761,.5798,-1.7524;-1.2995,-.386,-1.7375;-.7119,-2.1175,-.3646;-.7051,.9359,-1.2687;-.5656,-1.928,1.476;.362,-1.6425,1.4856;-1.4743,.6941,1.8482;-.7123,.9674,1.3022;-3.564,.9873,-.0993;-2.8529,.8691,-.7828; 1.0777979 0.5705097 0.5692664 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= 2.07D-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 -783.056153544521 -783.056153545 1 7.806857619925e+02 -3.202164179422e+03 9.737253224301e+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. PT983.900S Wed Jun 28 08:56:27 2023 -24.50439 -24.50373 -24.50168 -19.00766 -18.99704 -18.99043 -18.98840 -18.98721 -18.98664 -6.71940 -1.05771 -1.01519 -1.01364 -0.90119 -0.88719 -0.88216 -0.88105 -0.86819 -0.86601 -0.43921 -0.41935 -0.40438 -0.39993 -0.39786 -0.39269 -0.38047 -0.36225 -0.35818 -0.31251 -0.29434 -0.28600 -0.28110 -0.27658 -0.26763 -0.26462 -0.26166 -0.24762 -0.24088 -0.22943 -0.22148 -0.20512 -0.19322 -0.19075 -0.18851 -0.18425 -0.17839 0.10705 0.12954 0.14253 0.15042 0.15972 0.20414 0.20572 0.21916 0.22744 0.23282 0.24449 0.25539 0.25934 0.27278 0.27935 0.28355 0.28739 0.29175 0.30200 0.32144 0.32916 0.33063 0.33173 0.33629 0.35738 0.36346 0.36567 0.37004 0.37227 0.38058 0.38819 0.39341 0.39618 0.39910 0.40058 0.40648 0.41810 0.42587 0.42790 0.44456 0.45156 0.45879 0.46354 0.48001 0.48632 0.51693 0.54102 0.55839 0.56463 0.58023 0.58938 0.60585 0.60950 0.61958 0.63496 0.64619 0.65652 0.67083 0.67367 0.68269 0.69434 0.70332 0.71195 0.73168 0.75315 0.75556 0.76187 0.79108 0.80810 0.91136 1.06377 1.07348 1.08355 1.09391 1.10026 1.11996 1.13913 1.14519 1.15083 1.15756 1.16535 1.18455 1.19522 1.21284 1.22067 1.22569 1.23253 1.24162 1.25683 1.32448 1.35377 1.36498 1.37068 1.41206 1.42256 1.42634 1.44391 1.46429 1.47757 1.48821 1.50272 1.50549 1.51580 1.51981 1.53580 1.53781 1.54920 1.55503 1.56646 1.57860 1.58225 1.59216 1.60440 1.61904 1.64240 1.64456 1.65859 1.66575 1.70817 1.73746 1.74257 1.77804 1.80064 1.81523 1.83620 1.85414 1.87222 1.89945 1.94600 1.95633 2.13371 2.14521 2.15352 2.18893 2.21536 2.26645 2.30559 2.33215 2.33800 2.37652 2.42404 2.43568 2.46215 2.49310 2.50245 2.52693 2.56233 2.64773 2.74189 2.76719 2.77430 2.81532 2.82489 2.83407 2.85890 2.90198 2.91845 2.94589 3.17387 3.20915 3.22258 3.23704 3.24713 3.26014 3.27297 3.28014 3.28401 3.28927 3.30028 3.30565 3.35036 3.43370 3.46794 3.46978 3.49238 3.50579 3.64846 3.80221 3.81099 3.83955 3.86550 3.87548 3.92433 3.94181 3.94811 3.96553 3.97764 3.98103 4.00875 4.01829 4.02742 4.05076 4.05397 4.06709 4.08342 4.09271 4.11360 4.23216 4.36329 4.37471 4.48197 4.77664 4.79773 5.13070 5.13550 5.17068 5.17626 5.19565 5.20428 5.44951 5.47242 5.51959 5.55038 5.57739 5.62355 5.70433 5.76751 5.78320 5.80417 5.82633 5.89241 6.45184 6.45953 6.47157 6.51406 6.56668 6.59554 6.60476 6.73103 6.76853 14.67549 49.99628 50.03889 50.04224 50.05638 50.06548 50.08977 66.96275 66.97791 66.98594 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 1.135426 -0.451137 -0.493658 -0.487123 -0.956224 0.294381 0.378117 0.355638 0.234640 -0.660103 0.277365 -0.713187 0.355146 0.367417 0.365297 -0.651226 0.272047 -0.725178 0.370992 -0.667942 0.399312 -1.00000 -1.0446 1.1247 -0.2829 1.5608 -88.5339 -74.8854 -82.1694 4.0687 0.6162 0.0545 -6.6710 6.9775 -0.3065 4.0687 0.6162 0.0545 -23.1137 37.5159 -5.3345 26.5031 -45.8159 1.3282 21.0505 4.0795 -0.1029 0.3827 -1603.2571 -643.2166 -665.8907 98.3313 -2.6576 -4.3874 -3.7236 4.6321 0.7621 -402.3607 -373.5263 -243.9752 4.6951 0.0655 7.1983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0561535 RMSD=1.716e-09 Dipole=0.3522347,-0.4537083,0.2171611 Quadrupole=-3.6029904,3.3957409,0.2072495,3.1558499,-3.1473746,-1.7321018 PG=C01 [X(B1F3H11O6)] 0 -1.7538154025 -0.2528335477 -0.1851912362 0 -3.0126531118 -0.87067021 -0.0731866437 0 -1.3811718668 -0.145852461 -1.555747234 0 -1.8110571143 1.067360125 0.3457138794 0 -0.7452063893 -1.0440060954 0.5413148062 0 -1.1862967618 -1.7854692517 0.963119119 0 1.9553434103 -0.162394893 2.0109872181 0 0.9957891757 1.792682643 1.102117913 0 4.0465032525 -0.3968241452 0.8391179802 0 1.1731218958 0.9997163857 -2.0103115737 0 0.2484830164 0.7189383304 -2.101510285 0 1.7006306463 -1.4799941651 -0.8465393541 0 1.6702435208 -0.6446498728 -1.3618311902 0 1.1472687563 1.5764986677 -1.2166620376 0 0.8208029182 -1.489612981 -0.4209447405 0 0.6973907463 2.3944382793 0.3875855237 0 -0.2531178299 2.2019640096 0.3485076884 0 1.1368387143 0.323853027 2.2203517693 0 0.4340698239 -0.1595196491 1.7451358078 0 3.4295608352 -1.0532322701 1.1750159963 0 2.8558395296 -1.2796227204 0.3962692666 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:-1.7538,-.2528,-.1852;-3.0127,-.8707,-.0732;-1.3812,-.1459,-1.5557;-1.8111,1.0674,.3457;-.7452,-1.044,.5413;-1.1863,-1.7855,.9631;1.9553,-.1624,2.011;.9958,1.7927,1.1021;4.0465,-.3968,.8391;1.1731,.9997,-2.0103;.2485,.7189,-2.1015;1.7006,-1.48,-.8465;1.6702,-.6446,-1.3618;1.1473,1.5765,-1.2167;.8208,-1.4896,-.4209;.6974,2.3944,.3876;-.2531,2.202,.3485;1.1368,.3239,2.2204;.4341,-.1595,1.7451;3.4296,-1.0532,1.175;2.8558,-1.2796,.3963; 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/ CONF4 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 46 664.7188924521 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) -0.0219509968 0.000000 1.406748 0.000000 1.424336 2.320577 0.000000 1.424096 2.318463 2.296136 0.000000 1.473451 2.355626 2.368291 2.373218 0.000000 1.997415 2.290494 3.011811 2.984987 0.960337 0.000000 4.311524 5.433822 4.884076 4.297814 3.198460 3.688130 0.000000 3.660823 4.954029 4.058585 2.996102 3.375258 4.193327 2.359897 0.000000 5.891828 7.133619 5.937847 6.057912 4.844379 5.415340 2.408565 3.764301 0.000000 3.669729 4.977099 2.836084 3.802730 3.790459 4.708015 4.258312 3.216747 4.280875 0.000000 2.936974 4.156436 1.923927 3.217454 3.328651 4.209822 4.539026 3.460437 4.931245 0.970624 0.000000 3.725118 4.815018 3.432261 4.499159 2.845759 3.420896 3.156961 3.873562 3.085096 2.789551 2.918731 0.000000 3.641728 4.862223 3.097989 4.238649 3.100943 3.855734 3.419028 3.530796 3.248416 1.836191 2.104258 0.981962 0.000000 3.581435 4.959952 3.078065 3.384070 3.679537 4.636788 3.754258 2.333757 4.065193 0.981441 1.525183 3.128154 2.286499 0.000000 2.865984 3.898642 2.818184 3.748675 1.891268 2.455934 2.993824 3.622679 3.631403 2.974387 2.833646 0.977405 1.523410 3.184460 0.000000 3.653017 4.963635 3.814452 2.838168 3.731973 4.620730 3.279523 0.980667 4.383102 2.814512 3.033878 4.188172 3.639088 1.856078 3.969232 0.000000 2.926253 4.151378 3.226598 1.927306 3.288715 4.141038 3.637490 1.514994 5.047885 3.007256 2.907500 4.336137 3.837680 2.191357 3.920855 0.970587 0.000000 3.804614 4.889324 4.562886 3.571717 2.869198 3.380360 0.974793 1.851433 3.300505 4.284463 4.429871 3.602436 3.748940 3.658182 3.219470 2.799905 2.993840 0.000000 2.919197 3.961304 3.767110 2.916198 1.903206 2.425046 1.544331 2.130750 3.731870 3.999176 3.950040 3.172477 3.378864 3.506374 2.571112 2.904304 2.828321 0.976403 0.000000 5.418320 6.564561 5.605672 5.713907 4.222599 4.678377 1.914616 3.745369 0.961414 4.410491 4.898517 2.694070 3.114118 4.224271 3.089197 4.468918 4.984129 2.871527 3.177534 0.000000 4.758289 5.901427 4.800840 5.224061 3.611660 4.112914 2.160186 3.660201 1.546974 3.717332 4.126919 1.708575 2.213537 3.698404 2.203023 4.261185 4.667906 2.975462 2.989823 0.993406 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:1.8211,.3921,-.0292;2.9982,1.1612,-.0712;1.7462,-.4513,-1.1745;1.8304,-.4488,1.1201;.647,1.2816,.0077;.9549,2.1908,.0356;-2.254,.8775,1.2927;-1.0342,-1.099,1.7103;-4.0657,.1676,-.1269;-.6004,-2.0358,-1.3362;.3085,-1.7058,-1.4207;-1.4761,.5798,-1.7524;-1.2995,-.386,-1.7375;-.7119,-2.1175,-.3646;-.7051,.9359,-1.2687;-.5656,-1.928,1.476;.362,-1.6425,1.4856;-1.4743,.6941,1.8482;-.7123,.9674,1.3022;-3.564,.9873,-.0993;-2.8529,.8691,-.7828; 1.0777979 0.5705097 0.5692664 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= 5.06D-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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.060364760321 -783.096556293009 -0.036191532688 -783.096770946409 -0.000214653399 -783.097098018625 -0.000327072216 -783.097119933672 -0.000021915047 -783.097121086408 -0.000001152736 -783.097121191531 -0.000000105124 -783.097121208246 -0.000000016715 -783.097121208338 -0.000000000092 -783.097121208449 -0.000000000111 -783.097121208 10 7.805535423399e+02 -3.202419464315e+03 9.740718593118e+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. PT1330.800S Wed Jun 28 08:59:13 2023 -24.50061 -24.50005 -24.49858 -19.00606 -18.99228 -18.98782 -18.98631 -18.98513 -18.98458 -6.70734 -1.05220 -1.01049 -1.00890 -0.89759 -0.88323 -0.87746 -0.87709 -0.86405 -0.86232 -0.43357 -0.41593 -0.40021 -0.39617 -0.39388 -0.38898 -0.37616 -0.35762 -0.35335 -0.30939 -0.29260 -0.28409 -0.27861 -0.27450 -0.26629 -0.26278 -0.25949 -0.24521 -0.23877 -0.22706 -0.21825 -0.20377 -0.19022 -0.18872 -0.18662 -0.18276 -0.17697 0.10735 0.12963 0.14153 0.15011 0.15937 0.20297 0.20449 0.21655 0.22513 0.23109 0.24289 0.25394 0.25673 0.27177 0.27682 0.28005 0.28285 0.28905 0.29505 0.31758 0.32305 0.32567 0.33124 0.33300 0.35585 0.35682 0.35912 0.36391 0.36733 0.37272 0.38256 0.38337 0.39127 0.39274 0.39512 0.40255 0.40859 0.41094 0.41626 0.42800 0.43427 0.44735 0.45330 0.47988 0.48202 0.50592 0.52744 0.52980 0.54238 0.54442 0.55236 0.56638 0.56941 0.57342 0.58758 0.59463 0.60537 0.61349 0.63294 0.65352 0.65583 0.66452 0.66853 0.67912 0.68851 0.69192 0.70165 0.72813 0.73232 0.74939 0.75341 0.77039 0.77087 0.79039 0.79514 0.81000 0.81629 0.84316 0.86593 0.87282 0.88003 0.88997 0.89903 0.90386 0.91723 0.94642 0.96243 0.96973 0.99325 0.99720 1.01265 1.03230 1.04133 1.05258 1.06960 1.07174 1.07771 1.09425 1.09761 1.10905 1.11414 1.11872 1.12749 1.13964 1.14793 1.15571 1.16189 1.17164 1.17520 1.18295 1.19360 1.20787 1.21569 1.22068 1.22390 1.24057 1.24946 1.26487 1.28352 1.30177 1.30901 1.32583 1.33038 1.33838 1.35067 1.35593 1.37179 1.38541 1.40305 1.41110 1.42113 1.42909 1.44222 1.44520 1.45039 1.45665 1.46408 1.47861 1.47921 1.48093 1.49116 1.50116 1.51417 1.53418 1.54235 1.56519 1.56906 1.57056 1.60000 1.61032 1.62129 1.63480 1.64995 1.66114 1.67593 1.68851 1.69273 1.69857 1.71590 1.74731 1.75673 1.76293 1.78512 1.80217 1.81638 1.82601 1.84294 1.86263 1.86864 1.89592 1.93031 1.95090 1.98312 1.99963 2.03781 2.08931 2.09849 2.11968 2.15216 2.17085 2.18505 2.21163 2.25108 2.25949 2.26990 2.32339 2.34209 2.35027 2.35836 2.36684 2.39454 2.42392 2.46118 2.51867 2.63286 2.65009 2.68351 2.78258 2.81241 2.82664 2.83288 2.84533 2.87143 2.89107 2.89669 2.93575 2.97312 2.97681 3.00117 3.00988 3.06226 3.19108 3.22864 3.25462 3.27989 3.30882 3.32218 3.34911 3.35518 3.39272 3.41780 3.42982 3.44934 3.45284 3.48058 3.49217 3.53238 3.54464 3.55589 3.56039 3.56489 3.57611 3.60377 3.61178 3.62530 3.64665 3.66286 3.68373 3.69616 3.72339 3.72889 3.74896 3.77098 3.90569 3.95172 3.98468 4.04175 4.05151 4.09147 4.12033 4.17563 4.21161 4.24463 4.25325 4.27670 4.29280 4.29652 4.33232 4.34394 4.35416 4.38309 4.41055 4.44530 4.45635 4.46250 4.48991 4.50208 4.76976 4.78938 4.79734 4.80253 4.81680 4.82438 4.83129 4.84820 4.86225 4.86654 4.87828 4.88150 4.89734 4.91218 4.93351 4.96571 4.98128 4.98500 5.00693 5.03140 5.04508 5.05255 5.06819 5.09302 5.13079 5.14554 5.15368 5.15642 5.16104 5.19528 5.20372 5.24905 5.26646 5.28373 5.28932 5.31436 5.34135 5.34772 5.35441 5.36826 5.37741 5.40319 5.41248 5.42915 5.44357 5.45495 5.46159 5.47246 5.49046 5.50095 5.51732 5.54352 5.54621 5.56163 5.58301 5.58973 5.60136 5.62194 5.64774 5.68091 5.69655 5.72562 5.73631 5.74018 5.74817 5.75517 5.76090 5.78199 5.79804 5.82617 5.85066 5.89938 5.91671 5.93748 5.97089 5.98203 6.01217 6.04109 6.07248 6.22374 6.56724 6.57174 6.61784 6.62523 6.66735 6.72812 6.79411 6.79507 6.79801 6.80042 6.80892 6.85779 6.86410 6.89128 6.91530 6.99750 7.01137 7.05907 7.07017 7.09045 7.09844 7.11416 7.14047 7.15652 7.17153 7.19652 7.21094 7.21998 7.23173 7.24568 7.26177 7.27704 7.36695 7.47995 7.50377 7.51092 7.55707 7.56596 7.80646 8.16664 8.19778 14.47251 14.49037 14.50414 14.51016 14.51832 14.51849 14.52842 14.53671 14.54416 14.56495 14.57147 14.58076 14.58507 14.60456 14.61347 14.63273 14.66718 14.67222 14.77403 14.79243 14.79850 14.80911 14.82679 14.83153 15.11474 15.18185 15.21582 15.22117 15.22764 15.23612 16.12745 19.47374 19.47926 19.50841 19.51145 19.51413 19.53714 19.54701 19.54791 19.58034 19.60197 19.65271 19.71501 19.71828 19.76690 19.77304 50.13141 50.17027 50.17582 50.18757 50.19204 50.30831 67.12048 67.20473 67.20899 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 1.264439 -0.534271 -0.530870 -0.536253 -0.799081 0.241412 0.378936 0.364518 0.206098 -0.688596 0.293941 -0.753487 0.375983 0.361963 0.350837 -0.667582 0.283348 -0.759724 0.385581 -0.714195 0.477000 -1.00000 -1.1573 1.0483 -0.2510 1.5816 -87.7460 -74.1269 -81.0797 3.7983 0.4555 0.0933 -6.7618 6.8573 -0.0955 3.7983 0.4555 0.0933 -22.9209 35.5938 -5.0910 24.2127 -44.1659 1.9761 19.7608 3.8607 -0.2467 0.2445 -1593.8249 -637.3770 -658.5022 90.1717 -5.7143 -3.6843 -4.2097 3.8535 1.8575 -396.6630 -370.3822 -240.5624 5.1249 0.3804 7.2264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0971212 RMSD=3.674e-09 Dipole=0.3981635,-0.4237439,0.2215652 Quadrupole=-3.7586458,3.3595587,0.3990871,3.0339432,-2.9923781,-1.6683312 PG=C01 [X(B1F3H11O6)] 0 -1.7538154025 -0.2528335477 -0.1851912362 0 -3.0126531118 -0.87067021 -0.0731866437 0 -1.3811718668 -0.145852461 -1.555747234 0 -1.8110571143 1.067360125 0.3457138794 0 -0.7452063893 -1.0440060954 0.5413148062 0 -1.1862967618 -1.7854692517 0.963119119 0 1.9553434103 -0.162394893 2.0109872181 0 0.9957891757 1.792682643 1.102117913 0 4.0465032525 -0.3968241452 0.8391179802 0 1.1731218958 0.9997163857 -2.0103115737 0 0.2484830164 0.7189383304 -2.101510285 0 1.7006306463 -1.4799941651 -0.8465393541 0 1.6702435208 -0.6446498728 -1.3618311902 0 1.1472687563 1.5764986677 -1.2166620376 0 0.8208029182 -1.489612981 -0.4209447405 0 0.6973907463 2.3944382793 0.3875855237 0 -0.2531178299 2.2019640096 0.3485076884 0 1.1368387143 0.323853027 2.2203517693 0 0.4340698239 -0.1595196491 1.7451358078 0 3.4295608352 -1.0532322701 1.1750159963 0 2.8558395296 -1.2796227204 0.3962692666