Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF67 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1427,-.444,-.5531;.6378,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.9469,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1337,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141299/Gau-31289.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141299/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF67 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3712 1.3821 1.4197 1.5047 1.5799 1.134 0.9646 1.2561 0.9956 0.9652 0.9621 0.9613 1.0201 1.0343 1.508 1.0037 0.9628 1.5789 1.4763 0.9612 0.9632 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.2097 110.2601 111.3133 110.5047 107.53 105.8624 118.8709 119.2889 115.3004 112.822 164.7813 112.5709 106.976 113.844 109.9444 114.4899 108.426 118.4454 107.1744 122.6735 110.8133 105.9052 112.7627 114.4061 106.9055 119.4183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 10 10 1 1 10 10 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.2949 173.621 173.5869 177.8064 183.0635 179.9397 180.6123 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -44.9464 78.4048 -165.4546 72.2601 -66.9452 -49.7789 171.0159 -167.9197 52.875 -22.6632 61.3308 -60.697 -156.4256 81.5465 -127.2855 -1.5098 -107.7526 113.8364 129.1013 -9.3097 -18.7498 98.2908 104.9297 -138.0297 -9.7127 117.9476 114.4504 -117.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 653.9070773928 23 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= 298 RedAO= T EigKep= 3.08D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00103 0.00193 0.00240 0.00244 0.00320 0.00550 0.00941 0.01116 0.01424 0.01814 0.02067 0.02248 0.02387 0.02620 0.03234 0.03297 0.03528 0.04018 0.04459 0.04978 0.06030 0.06313 0.07154 0.08741 0.08969 0.10498 0.11185 0.11341 0.11604 0.12445 0.12620 0.14133 0.14690 0.15445 0.15786 0.16038 0.16183 0.16527 0.17257 0.17755 0.19754 0.20887 0.25264 0.26314 0.29122 0.37108 0.40676 0.42530 0.44052 0.46104 0.47217 0.49273 0.51590 0.54035 0.54504 0.54941 0.55088 0.55272 0.55384 0.55556 0.56592 0.83996 -5.53430724e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.59371 2.67906 2.67839 2.83633 3.16366 2.12457 1.82338 2.43466 1.86689 1.83773 1.82178 1.82601 1.91404 1.96971 2.91934 1.88517 1.82268 3.09776 2.76879 1.82094 1.82288 1.81996 1.92040 1.93419 1.95555 1.92098 1.86419 1.86662 2.07338 2.06847 2.01578 2.00346 2.75629 1.96224 1.86933 1.99184 1.86974 2.05457 1.90658 2.16610 1.88247 2.23392 1.92895 1.87894 2.07917 1.95156 1.88365 2.22469 3.01176 3.20710 2.84037 2.99893 3.08932 3.13855 3.09853 3.18370 -0.84741 1.28084 -2.98352 1.07504 -1.40289 -1.02906 2.77620 -3.08545 0.71980 -0.50531 0.95281 -1.18457 -2.78753 1.35828 -2.18706 0.01434 -1.97117 1.21803 2.14786 -0.94613 -0.04837 2.11311 2.09651 -2.02520 -0.11964 2.19712 2.05015 -1.91628 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00021 -0.00022 -0.00045 0.00001 0.00072 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00003 -0.00007 0.00000 0.00053 0.00031 0.00001 0.00001 0.00000 0.00009 0.00007 -0.00007 0.00004 -0.00004 -0.00010 0.00027 -0.00020 -0.00006 -0.00026 0.00032 0.00005 -0.00010 -0.00005 -0.00009 0.00006 -0.00006 0.00004 -0.00002 0.00001 0.00022 -0.00002 0.00002 0.00001 -0.00002 0.00015 -0.00006 0.00001 -0.00019 -0.00017 0.00004 -0.00020 0.00001 0.00013 -0.00095 -0.00077 -0.00084 -0.00105 -0.00018 -0.00109 -0.00023 -0.00107 -0.00021 0.00158 0.00043 0.00057 -0.00038 -0.00023 -0.00089 -0.00100 0.00055 -0.00045 0.00068 -0.00032 0.00007 0.00026 -0.00006 0.00014 0.00011 0.00030 0.00002 0.00021 -0.00001 -0.00002 0.00005 0.00001 -0.00010 -0.00004 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00009 0.00008 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00003 -0.00007 0.00010 -0.00001 -0.00003 0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00018 -0.00004 0.00003 0.00011 -0.00001 -0.00005 -0.00000 0.00001 -0.00004 -0.00004 -0.00002 -0.00007 -0.00000 -0.00001 -0.00012 -0.00009 -0.00012 0.00015 0.00019 0.00012 0.00017 0.00012 0.00017 0.00013 0.00017 0.00010 0.00014 0.00006 -0.00007 -0.00005 0.00006 0.00007 -0.00003 -0.00002 -0.00032 -0.00054 -0.00034 -0.00057 -0.00017 -0.00009 -0.00007 0.00001 -0.00006 -0.00007 0.00003 0.00023 -0.00032 -0.00049 0.00001 0.00077 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00013 -0.00001 -0.00008 0.00000 0.00062 0.00039 0.00001 0.00002 0.00000 0.00012 0.00005 -0.00006 0.00005 -0.00006 -0.00011 0.00023 -0.00025 -0.00005 -0.00025 0.00035 -0.00002 0.00000 -0.00006 -0.00012 0.00015 -0.00003 0.00003 -0.00002 0.00002 0.00005 -0.00006 0.00005 0.00012 -0.00003 0.00010 -0.00007 0.00002 -0.00023 -0.00021 0.00002 -0.00027 0.00001 0.00013 -0.00108 -0.00086 -0.00096 -0.00090 0.00001 -0.00097 -0.00006 -0.00095 -0.00004 0.00171 0.00060 0.00067 -0.00024 -0.00017 -0.00096 -0.00105 0.00061 -0.00039 0.00065 -0.00034 -0.00025 -0.00029 -0.00039 -0.00043 -0.00006 0.00021 -0.00004 0.00022 2.59365 2.67899 2.67841 2.83656 3.16334 2.12408 1.82340 2.43543 1.86693 1.83774 1.82179 1.82601 1.91406 1.96958 2.91933 1.88508 1.82268 3.09837 2.76917 1.82095 1.82289 1.81997 1.92052 1.93424 1.95549 1.92104 1.86413 1.86651 2.07361 2.06821 2.01573 2.00322 2.75663 1.96222 1.86933 1.99178 1.86963 2.05473 1.90654 2.16613 1.88245 2.23394 1.92900 1.87888 2.07922 1.95167 1.88362 2.22479 3.01169 3.20712 2.84014 2.99872 3.08934 3.13827 3.09854 3.18383 -0.84848 1.27999 -2.98448 1.07414 -1.40289 -1.03003 2.77614 -3.08640 0.71976 -0.50360 0.95341 -1.18390 -2.78777 1.35811 -2.18802 0.01330 -1.97056 1.21764 2.14851 -0.94648 -0.04862 2.11282 2.09612 -2.02563 -0.11970 2.19732 2.05011 -1.91606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001407 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.767053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3725 1.4177 1.4173 1.5009 1.6741 1.1243 0.9649 1.2884 0.9879 0.9725 0.964 0.9663 1.0129 1.0423 1.5448 0.9976 0.9645 1.6393 1.4652 0.9636 0.9646 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.0308 110.8208 112.0448 110.0643 106.8103 106.9494 118.7957 118.5144 115.4958 114.79 157.9236 112.428 107.1045 114.1241 107.1284 117.7184 109.2387 124.1082 107.8574 127.9943 110.5206 107.6555 119.1279 111.8159 107.925 127.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 11 13 11 5 11 13 6 12 14 15 6 12 14 13 17 21 19 13 17 21 10 10 1 1 10 10 1 -1 -1 -1 -1 -2 -2 -2 172.5609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.7532 162.7413 171.8258 177.005 179.8254 177.5329 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 -48.5528 73.3869 -170.9432 61.595 -80.3799 -58.9606 159.0645 -176.7833 41.2417 -28.9522 54.5918 -67.8707 -159.7136 77.8239 -125.3092 0.8218 -112.9396 69.7878 123.0631 -54.2095 -2.7713 121.0722 120.1213 -116.0352 -6.8548 125.8855 117.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194980894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1427,-.444,-.5531;.6377,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.947,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1336,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; 0.000000 1.371236 0.000000 1.382067 2.271928 0.000000 1.419667 2.289969 2.302202 0.000000 1.504722 2.375792 2.329612 2.333969 0.000000 2.284631 2.895307 2.676007 3.387424 1.133960 0.000000 2.584069 2.847989 3.159229 1.579885 3.822769 4.812118 0.000000 3.061617 2.997580 2.439009 3.436883 4.480268 4.896313 3.054101 0.000000 6.176204 6.425577 6.462434 4.985056 7.318662 8.354261 3.639209 5.591846 0.000000 3.962162 4.818126 2.930133 4.916520 3.812085 3.309267 5.997567 4.751207 9.022351 0.000000 3.379590 3.396211 3.770384 2.553988 4.724666 5.655460 0.995611 2.956414 3.088216 6.618622 0.000000 4.168635 4.362922 4.430941 3.163857 5.451210 6.418569 1.676709 3.569708 2.140543 7.139292 1.020051 0.000000 3.385158 3.823156 3.440651 4.588483 2.388172 1.256120 5.962280 5.576427 9.511822 3.070535 6.754769 7.531594 0.000000 3.631865 4.223785 3.295394 4.827691 2.861388 1.856195 6.155923 5.427865 9.604256 2.161321 6.909363 7.623522 1.003732 0.000000 3.300084 3.181205 3.402483 2.880026 4.773475 5.557263 1.631695 2.030739 3.778294 6.194037 1.034335 1.721445 6.539789 6.609613 0.000000 3.732782 3.832644 3.819858 5.045240 2.943821 1.872855 6.293873 5.669152 9.905874 3.594063 7.012801 7.862788 0.962834 1.595450 6.718584 0.000000 5.486514 5.829563 5.639563 4.354138 6.670361 7.666266 3.046341 4.787346 0.962083 8.128646 2.527022 1.508036 8.786976 8.815184 3.118259 9.198018 0.000000 6.020780 6.406902 5.968950 4.985756 7.244596 8.183899 3.730883 4.931986 1.547804 8.280630 3.166494 2.182482 9.246662 9.179807 3.518686 9.665619 0.961226 0.000000 3.570620 3.299613 3.232888 3.696916 5.058155 5.584606 2.900829 0.965234 5.037588 5.703675 2.506820 3.095286 6.346330 6.284914 1.476329 6.401936 4.316802 4.476508 0.000000 3.837963 3.218841 3.647683 4.152962 5.277402 5.716610 3.413049 1.539192 5.650153 6.078408 3.016502 3.733851 6.409210 6.427620 2.051299 6.323017 5.024935 5.246196 0.963246 0.000000 4.334027 5.072699 3.499577 5.415425 3.922715 3.168674 6.599554 5.403815 9.785604 0.961278 7.263012 7.856379 2.578841 1.578911 6.850806 3.039466 8.915517 9.121523 6.348004 6.616374 0.000000 5.143223 5.968052 4.323644 6.126929 4.603791 3.848658 7.358410 6.256496 10.439712 1.544280 8.048093 8.583512 3.184821 2.215175 7.674445 3.708025 9.561124 9.736632 7.207069 7.522895 0.960984 0.000000 2.105982 2.711779 3.195558 2.549661 0.964574 1.750647 4.003818 5.161799 7.402061 4.728633 4.936687 5.657283 2.923050 3.579409 5.147127 3.409557 6.853410 7.521684 5.621739 5.793751 4.774742 5.398321 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,-.5924,.1818;-.2274,-.6423,1.5364;-.6792,.701,-.2393;.6811,-1.1369,-.5066;-1.6166,-1.4316,-.2219;-2.6628,-1.0747,.0314;2.1356,-.7209,-.0513;1.0657,1.9823,.8844;5.584,-.5657,-1.204;-3.0992,1.877,-1.3997;2.9241,-.2499,.333;3.6733,-.1216,-.3472;-3.8194,-.6256,.2271;-3.9414,.2358,-.2734;2.5772,.6333,.7446;-4.0371,-.4732,1.1526;4.8056,-.0162,-1.3376;5.1091,.8244,-1.6914;1.9298,1.8424,1.291;1.769,1.783,2.2389;-3.9581,1.5995,-1.0691;-4.5859,1.7195,-1.7868;-1.5068,-2.3825,-.1033; 1.4478147 0.3566761 0.3426644 -24.78881 -24.77537 -24.76522 -19.33386 -19.30893 -19.30502 -19.30064 -19.29519 -19.28618 -6.99474 -1.34104 -1.29922 -1.28686 -1.24041 -1.20888 -1.19964 -1.19236 -1.18281 -1.16911 -0.75618 -0.74470 -0.73238 -0.72104 -0.71865 -0.71106 -0.71035 -0.69630 -0.66684 -0.63939 -0.63468 -0.60215 -0.58644 -0.57078 -0.55725 -0.55535 -0.54724 -0.53979 -0.52925 -0.52687 -0.51996 -0.50345 -0.50040 -0.49830 -0.49490 -0.48247 -0.47952 -0.13810 -0.12593 -0.10937 -0.10100 -0.08091 -0.05424 -0.05033 -0.03975 -0.03329 -0.01974 -0.01600 -0.00216 0.00508 0.00827 0.01642 0.02170 0.02840 0.03559 0.04345 0.04519 0.05131 0.05428 0.05714 0.07092 0.07423 0.07822 0.08951 0.09468 0.10422 0.10738 0.11547 0.12737 0.13392 0.13913 0.14093 0.14393 0.14701 0.15162 0.16309 0.16927 0.17795 0.18442 0.20133 0.20519 0.20826 0.22465 0.23602 0.24075 0.25830 0.25942 0.27471 0.30283 0.31356 0.33153 0.33612 0.34484 0.35882 0.36533 0.37091 0.37510 0.38025 0.39227 0.40877 0.42199 0.42739 0.43589 0.44819 0.45646 0.47298 0.48403 0.49316 0.50668 0.52155 0.61084 0.74074 0.76143 0.77496 0.78643 0.79221 0.80065 0.82064 0.82677 0.83860 0.84563 0.86819 0.87469 0.87761 0.88326 0.89481 0.90614 0.92987 0.93823 0.96815 1.03619 1.05545 1.05907 1.09108 1.09730 1.11101 1.12452 1.12957 1.15013 1.16848 1.17167 1.20216 1.22171 1.23581 1.24765 1.25268 1.25484 1.26701 1.29277 1.29997 1.30618 1.31782 1.32695 1.32938 1.34234 1.36003 1.38782 1.39962 1.41248 1.43697 1.45434 1.46642 1.47843 1.50920 1.51537 1.52519 1.55632 1.57655 1.59049 1.68865 1.70302 1.73810 1.77062 1.79926 1.80231 1.81929 1.83077 1.84348 1.87015 1.87645 1.90701 1.92419 1.93889 1.96133 1.96997 1.98889 2.08763 2.10089 2.10329 2.15394 2.17869 2.20343 2.22994 2.23672 2.31836 2.33273 2.39130 2.41366 2.42279 2.44745 2.48604 2.50095 2.54422 2.58198 2.62479 2.63700 2.70740 2.94242 2.96471 2.97827 2.99779 3.01371 3.01791 3.03637 3.05963 3.08757 3.12556 3.13085 3.14172 3.14791 3.15626 3.16785 3.20907 3.32844 3.44703 3.48790 3.51618 3.54426 3.55236 3.63873 3.64571 3.65507 3.66934 3.67677 3.68345 3.70120 3.70657 3.70999 3.72384 3.73135 3.73418 3.75595 3.78413 3.79074 3.84926 3.90879 3.96648 4.12394 4.15815 4.26219 4.52017 4.53522 4.77877 4.80277 4.80955 4.84009 4.89325 4.91326 5.13183 5.14848 5.21120 5.21775 5.35852 5.45147 5.45522 5.47992 5.55352 5.59053 5.68892 5.81155 6.16566 6.17544 6.24448 6.27867 6.30690 6.36061 6.41205 6.45469 6.50754 14.42557 49.68568 49.70936 49.72020 49.74558 49.74905 49.77889 66.70096 66.70667 66.71885 1-A. 2.8114 2.0429 -1.5157 3.7914 28.8283 -45.5545 -46.9943 0.2176 -3.7872 -3.0032 50.0684 -24.3143 -25.7541 0.2176 -3.7872 -3.0032 173.7556 -11.4938 2.6517 -10.1719 31.3696 -90.5654 -7.6827 30.5357 -6.8071 23.5209 -477.6676 -401.2557 -274.0839 -147.4218 -297.7850 4.3344 -15.9172 44.8846 1.1323 -449.3205 -264.1619 -91.7626 -134.6133 23.9487 -6.4718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; 0.000000 1.372531 0.000000 1.417697 2.286197 0.000000 1.417341 2.296873 2.323239 0.000000 1.500923 2.383908 2.343801 2.345628 0.000000 2.264479 2.813428 2.725070 3.390443 1.124274 0.000000 2.664115 2.942685 3.186437 1.674136 3.931484 4.889148 0.000000 2.722560 2.822254 1.926174 3.187067 4.071337 4.458999 2.993406 0.000000 6.368096 6.610554 6.543896 5.240274 7.577937 8.575755 3.753117 5.715120 0.000000 3.259830 3.992543 2.134323 4.299791 3.333996 3.029111 5.294193 3.383054 8.434307 0.000000 3.403192 3.466033 3.687927 2.616105 4.783046 5.666214 0.987916 2.936071 3.181472 5.744090 0.000000 4.208432 4.434550 4.379873 3.242441 5.518575 6.453599 1.662948 3.606391 2.232985 6.352815 1.012865 0.000000 3.370142 3.705591 3.481059 4.611331 2.406786 1.288367 6.034100 5.099699 9.714163 3.010258 6.738222 7.549528 0.000000 3.507693 3.954282 3.203526 4.779628 2.813393 1.847193 6.112113 4.757386 9.681478 2.190475 6.741220 7.510601 0.997587 0.000000 3.251785 3.241703 3.200641 2.869465 4.730471 5.467553 1.633444 2.022729 3.845004 5.130972 1.042326 1.724913 6.407952 6.291688 0.000000 3.807080 3.798399 3.998534 5.118505 3.014451 1.935504 6.429083 5.389950 10.151941 3.607418 7.076460 7.955103 0.964521 1.599868 6.710306 0.000000 5.601571 5.953509 5.675986 4.509428 6.816579 7.794710 3.085054 4.902593 0.964047 7.515827 2.556400 1.544848 8.908909 8.829214 3.146352 9.382119 0.000000 6.005095 6.517352 5.917937 4.924074 7.156258 8.122379 3.686882 5.212790 1.558089 7.592412 3.255132 2.268881 9.208782 9.055764 3.699504 9.751525 0.963601 0.000000 3.387594 3.317259 2.815727 3.563014 4.831962 5.311811 2.875766 0.972485 5.075045 4.338435 2.500773 3.088131 6.009879 5.710905 1.465179 6.257601 4.330273 4.700910 0.000000 3.929408 3.544509 3.419220 4.275576 5.350424 5.707195 3.568967 1.563733 5.636982 4.762773 3.113076 3.752643 6.287225 5.994102 2.110256 6.396232 4.989847 5.428403 0.964626 0.000000 3.841786 4.438710 2.918735 5.005118 3.637540 3.035404 6.100992 4.179182 9.354849 0.966281 6.581770 7.241757 2.608219 1.639263 5.969976 3.130038 8.445964 8.545422 5.140435 5.459348 0.000000 4.690504 5.372011 3.681285 5.757029 4.432026 3.843993 6.839877 4.858488 9.931647 1.560146 7.301602 7.888153 3.333040 2.352733 6.673480 3.878233 8.998901 9.008953 5.795627 6.138677 0.963082 0.000000 2.104887 2.813965 3.196811 2.499447 0.964892 1.762019 4.101952 4.814573 7.664130 4.277201 5.026599 5.725546 2.986254 3.577826 5.159734 3.515952 6.971927 7.352950 5.483729 6.012788 4.547927 5.309570 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.509,-.6871,.1095;-.4429,-.7228,1.4799;-.65,.6516,-.3352;.6469,-1.2715,-.4661;-1.6917,-1.4463,-.4174;-2.7222,-1.1055,-.1243;2.1526,-.8022,.0955;.6406,1.731,.6026;5.806,-.3708,-.6478;-2.3442,1.7728,-.9893;2.8392,-.2116,.4901;3.6554,-.1182,-.1024;-3.8774,-.5794,.0962;-3.8387,.3622,-.231;2.3723,.6921,.7175;-4.2087,-.5878,1.002;4.9542,-.0209,-.9332;5.0826,.4113,-1.7848;1.5418,1.8791,.9367;1.4677,2.2424,1.8273;-3.293,1.7964,-.8075;-3.7081,2.3571,-1.4714;-1.5815,-2.4035,-.4687; 1.5190399 0.3900421 0.3565550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.10610328e+00 8.03720779e-01 -5.96313892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004286540 -0.000434341 -0.004115451 0.005569536 -0.005182955 0.000765692 -0.003652644 0.002549855 0.007280398 0.003813770 0.003721921 -0.003119756 -0.000770873 -0.000248905 -0.002157475 0.002038354 0.001436144 -0.000059923 0.000895807 0.000319543 -0.000251957 -0.004266707 -0.000166770 -0.000022551 0.002364140 0.001176996 -0.001847934 0.002428782 0.002647201 0.001905144 0.000034443 0.000148088 -0.000386952 -0.000899100 -0.001866047 -0.000169994 -0.002247908 -0.001219432 0.001042013 0.000006133 -0.001058095 -0.000703163 0.000509929 0.000592163 -0.000784965 -0.000396590 -0.002382841 0.000262679 -0.000262368 -0.001185678 -0.000381501 -0.000511500 0.002661559 0.002405793 0.000730772 0.000865381 -0.000773458 0.001101931 -0.002734762 0.001478700 0.000406449 -0.001604629 -0.001078381 -0.003542459 0.001044285 0.000783307 0.000936640 0.000921319 -0.000070265 0.007280398 0.002189801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.898341600645 -783.898342575349 -0.000000974703 -783.898342579082 -0.000000003734 -783.898342585645 -0.000000006563 -783.898342586002 -0.000000000357 -783.898342586011 -0.000000000009 -783.898342586 6 7.815372623791e+02 -3.176388671845e+03 9.460807151773e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT9249.300S Wed Jun 28 10:44:17 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.877137 -0.296437 -0.394064 -0.378270 -0.777417 0.609888 0.355842 0.305633 0.321508 0.306788 -0.612807 0.547115 -0.652878 0.468835 0.486297 0.310101 -0.603136 0.319039 -0.536354 0.298329 -0.584514 0.313899 0.315464 1.00000 -24.79750 -24.79497 -24.77315 -19.34392 -19.31528 -19.30618 -19.30104 -19.29693 -19.27565 -7.01079 -1.34950 -1.30998 -1.29566 -1.24808 -1.21577 -1.19429 -1.18809 -1.18371 -1.16152 -0.76266 -0.74983 -0.74677 -0.73258 -0.71645 -0.71074 -0.71000 -0.69086 -0.67244 -0.64745 -0.64450 -0.60377 -0.58703 -0.57157 -0.56563 -0.55837 -0.55490 -0.54452 -0.54136 -0.53689 -0.52574 -0.50920 -0.50399 -0.49858 -0.49524 -0.49005 -0.46952 -0.13853 -0.12558 -0.10925 -0.09695 -0.08247 -0.05882 -0.04997 -0.03620 -0.03345 -0.01851 -0.00431 -0.00405 0.00266 0.00941 0.01818 0.02381 0.02664 0.03453 0.03922 0.04334 0.04410 0.05326 0.06118 0.06316 0.06978 0.08291 0.08585 0.09476 0.09878 0.10916 0.11285 0.12090 0.12504 0.13087 0.13545 0.14314 0.14589 0.14820 0.15736 0.16354 0.18125 0.18793 0.19602 0.19989 0.20640 0.21083 0.22909 0.24925 0.25513 0.27448 0.28632 0.30232 0.30944 0.33532 0.34349 0.35703 0.36126 0.36821 0.37259 0.38227 0.39021 0.39570 0.40050 0.40938 0.41278 0.43108 0.43681 0.44337 0.46016 0.48052 0.49529 0.52111 0.52673 0.60205 0.73620 0.76579 0.78698 0.79137 0.80375 0.80898 0.82143 0.82698 0.83778 0.84778 0.86814 0.87325 0.88392 0.89127 0.90259 0.91385 0.92092 0.94807 0.95620 1.03452 1.05071 1.07531 1.09145 1.10267 1.11940 1.13431 1.14824 1.16802 1.17642 1.19571 1.21967 1.22696 1.23403 1.23760 1.24205 1.26135 1.26223 1.28728 1.29042 1.30223 1.30935 1.32106 1.32610 1.33702 1.34223 1.36149 1.37757 1.39596 1.41590 1.45362 1.45740 1.48351 1.49016 1.50212 1.51353 1.55273 1.58234 1.63622 1.68371 1.70281 1.73703 1.76470 1.79125 1.80543 1.81945 1.83696 1.86229 1.87836 1.88500 1.90547 1.91893 1.94272 1.96220 2.01300 2.04407 2.08020 2.08752 2.12894 2.14806 2.17342 2.19294 2.21171 2.25601 2.29741 2.32209 2.37241 2.42680 2.43136 2.48061 2.49271 2.52982 2.53674 2.56766 2.60147 2.62786 2.69509 2.88814 2.93373 2.96869 2.98702 2.99568 3.00297 3.01527 3.05035 3.07687 3.10729 3.12701 3.13913 3.14344 3.16400 3.18808 3.20839 3.31714 3.46806 3.50175 3.52350 3.55124 3.56214 3.63152 3.64015 3.65296 3.66140 3.67472 3.68584 3.68844 3.69611 3.70939 3.71567 3.72646 3.73336 3.74369 3.76539 3.77811 3.82432 3.84552 3.95082 4.09438 4.13038 4.23838 4.51115 4.52242 4.76432 4.80821 4.81437 4.82963 4.87833 4.89779 5.12080 5.14193 5.20294 5.21503 5.34551 5.45957 5.46859 5.49389 5.51786 5.55449 5.66803 5.74544 6.15932 6.17315 6.23987 6.28448 6.30509 6.40283 6.41836 6.44993 6.50061 14.39454 49.67455 49.71512 49.71777 49.73436 49.74261 49.77038 66.68891 66.69170 66.71019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.869376 -0.278129 -0.426911 -0.376847 -0.755761 0.597368 0.352969 0.322212 0.329197 0.307263 -0.604411 0.574219 -0.635839 0.437680 0.496443 0.317198 -0.638315 0.326303 -0.581364 0.314271 -0.603401 0.322950 0.333528 1.00000 1.40008621e+00 6.00670298e-01 -5.76926468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5587 1.5268 -1.4664 4.1407 22.6229 -42.8882 -50.0169 -0.1577 -7.6108 -0.3352 46.0503 -19.4608 -26.5895 -0.1577 -7.6108 -0.3352 213.2166 -1.9859 -5.5974 -27.3337 10.7299 -54.1679 10.9165 26.4837 -4.0889 22.2428 -411.8700 -408.4354 -211.9109 -144.5163 -390.9695 -9.8099 2.3827 -28.0020 5.5797 -429.9493 -280.6646 -77.9420 -103.8968 64.5059 7.0317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.8983426 5.275E-9 1.312E-5 16.2944468,-1.6116141,-14.6828327,25.8010392,1.5189833,2.9007689 C01 [X(B1F3H13O6)] 0.8355008 1.2723156 0.5805531 -0.000009739 -0.000017002 0.000046558 0.000002052 0.000001224 -0.000007817 -0.000001314 -0.000006763 -0.000015111 0.000023629 0.000016765 -0.000015744 -0.000019920 -0.000004859 -0.000008417 0.000018600 0.000024640 -0.000005997 -0.000005736 0.000013562 -0.000021612 -0.000003186 0.000001737 -0.000014214 0.000003247 -0.000001630 -0.000001030 -0.000001556 0.000004639 0.000011684 -0.000017489 -0.000029764 0.000036775 -0.000007267 0.000006504 -0.000012186 0.000001070 -0.000012339 0.000010770 -0.000007596 -0.000011794 -0.000010895 0.000015442 0.000010302 -0.000018344 -0.000007956 0.000000832 0.000001598 0.000000863 0.000000819 0.000002940 -0.000002361 0.000002551 -0.000000049 0.000012916 0.000008545 0.000019164 -0.000004570 -0.000012447 0.000006630 0.000017377 0.000004126 -0.000004269 -0.000005860 0.000001014 -0.000001090 -0.000000649 -0.000000661 0.000000654 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF67 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; Optimization basicity/ CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/basicity/gas/CONF67/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3725 1.4177 1.4173 1.5009 1.6741 1.1243 0.9649 1.2884 0.9879 0.9725 0.964 0.9663 1.0129 1.0423 1.5448 0.9976 0.9645 1.6393 1.4652 0.9636 0.9646 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.0308 110.8208 112.0448 110.0643 106.8103 106.9494 118.7957 118.5144 115.4958 114.79 157.9236 112.428 107.1045 114.1241 107.1284 117.7184 109.2387 124.1082 107.8574 127.9943 110.5206 107.6555 119.1279 111.8159 107.925 127.4653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 10 10 1 1 10 10 1 1 -1 -1 -1 -1 -2 -2 -2 -2 172.5609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7532 162.7413 171.8258 177.005 179.8254 177.5329 182.4126 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -48.5528 73.3869 -170.9432 61.595 -80.3799 -58.9606 159.0645 -176.7833 41.2417 -28.9522 54.5918 -67.8707 -159.7136 77.8239 -125.3092 0.8218 -112.9396 69.7878 123.0631 -54.2095 -2.7713 121.0722 120.1213 -116.0352 -6.8548 125.8855 117.4651 -109.7946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00054 0.00065 0.00104 0.00120 0.00146 0.00198 0.00275 0.00380 0.00694 0.00847 0.00864 0.01101 0.01294 0.01331 0.01528 0.01975 0.02034 0.02086 0.02293 0.02658 0.02814 0.03104 0.03188 0.03656 0.04000 0.04263 0.04269 0.04434 0.05729 0.06448 0.07016 0.07557 0.07913 0.08075 0.08420 0.09336 0.09658 0.10418 0.10721 0.11838 0.14164 0.15577 0.19367 0.22863 0.26481 0.27274 0.29706 0.34364 0.36971 0.39247 0.41318 0.43211 0.43786 0.49365 0.52271 0.52956 0.53193 0.53205 0.53346 0.53759 0.53818 0.77512 Angle between quadratic step and forces= 68.34 degrees. 1 2 3 0.00142073 0.00000117 0.00000000 0.00000064 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.59371 2.67906 2.67839 2.83633 3.16366 2.12457 1.82338 2.43466 1.86689 1.83773 1.82178 1.82601 1.91404 1.96971 2.91934 1.88517 1.82268 3.09776 2.76879 1.82094 1.82288 1.81996 1.92040 1.93419 1.95555 1.92098 1.86419 1.86662 2.07338 2.06847 2.01578 2.00346 2.75629 1.96224 1.86933 1.99184 1.86974 2.05457 1.90658 2.16610 1.88247 2.23392 1.92895 1.87894 2.07917 1.95156 1.88365 2.22469 3.01176 3.20710 2.84037 2.99893 3.08932 3.13855 3.09853 3.18370 -0.84741 1.28084 -2.98352 1.07504 -1.40289 -1.02906 2.77620 -3.08545 0.71980 -0.50531 0.95281 -1.18457 -2.78753 1.35828 -2.18706 0.01434 -1.97117 1.21803 2.14786 -0.94613 -0.04837 2.11311 2.09651 -2.02520 -0.11964 2.19712 2.05015 -1.91628 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00041 0.00011 0.00055 -0.00072 -0.00186 0.00004 0.00274 0.00007 -0.00000 0.00001 -0.00006 0.00004 -0.00022 -0.00008 -0.00032 -0.00004 0.00182 0.00059 0.00001 0.00002 0.00001 0.00037 0.00002 -0.00014 0.00015 -0.00012 -0.00030 -0.00018 -0.00061 -0.00004 -0.00064 0.00053 -0.00008 0.00035 -0.00002 0.00019 0.00100 -0.00010 -0.00007 0.00002 0.00009 -0.00051 -0.00008 0.00039 0.00101 -0.00011 -0.00012 0.00016 0.00010 -0.00035 -0.00014 -0.00002 -0.00039 -0.00030 0.00005 -0.00191 -0.00133 -0.00156 0.00009 0.00225 -0.00020 0.00195 -0.00016 0.00199 0.00193 0.00115 0.00038 -0.00086 -0.00162 -0.00080 -0.00063 -0.00057 -0.00187 -0.00102 -0.00233 -0.00062 -0.00096 -0.00053 -0.00086 -0.00061 0.00049 0.00064 0.00174 -0.00014 -0.00041 0.00011 0.00055 -0.00072 -0.00186 0.00004 0.00274 0.00007 -0.00000 0.00001 -0.00006 0.00004 -0.00022 -0.00008 -0.00032 -0.00004 0.00182 0.00059 0.00001 0.00002 0.00001 0.00037 0.00002 -0.00014 0.00015 -0.00012 -0.00030 -0.00018 -0.00061 -0.00005 -0.00064 0.00053 -0.00008 0.00035 -0.00002 0.00019 0.00100 -0.00010 -0.00007 0.00002 0.00009 -0.00051 -0.00008 0.00039 0.00101 -0.00011 -0.00012 0.00016 0.00010 -0.00035 -0.00014 -0.00002 -0.00039 -0.00030 0.00005 -0.00191 -0.00133 -0.00156 0.00009 0.00225 -0.00020 0.00195 -0.00016 0.00199 0.00193 0.00115 0.00038 -0.00086 -0.00162 -0.00080 -0.00063 -0.00057 -0.00187 -0.00102 -0.00233 -0.00062 -0.00096 -0.00053 -0.00086 -0.00061 0.00049 0.00064 0.00174 2.59357 2.67865 2.67849 2.83688 3.16294 2.12271 1.82342 2.43740 1.86696 1.83773 1.82179 1.82595 1.91408 1.96949 2.91926 1.88485 1.82264 3.09958 2.76938 1.82095 1.82290 1.81997 1.92077 1.93421 1.95541 1.92113 1.86407 1.86632 2.07320 2.06785 2.01574 2.00282 2.75682 1.96216 1.86967 1.99182 1.86993 2.05557 1.90647 2.16602 1.88249 2.23401 1.92844 1.87886 2.07956 1.95257 1.88353 2.22457 3.01191 3.20720 2.84002 2.99879 3.08930 3.13815 3.09823 3.18375 -0.84932 1.27952 -2.98508 1.07513 -1.40065 -1.02926 2.77815 -3.08562 0.72179 -0.50338 0.95396 -1.18418 -2.78839 1.35666 -2.18786 0.01371 -1.97174 1.21615 2.14684 -0.94846 -0.04899 2.11215 2.09598 -2.02606 -0.12025 2.19761 2.05079 -1.91454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.003876 0.001421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136367e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 664.8926350110 23 23 23 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) -0.0202833087 0.000000 1.372531 0.000000 1.417697 2.286197 0.000000 1.417341 2.296873 2.323239 0.000000 1.500923 2.383908 2.343801 2.345628 0.000000 2.264479 2.813428 2.725070 3.390443 1.124274 0.000000 2.664115 2.942685 3.186437 1.674136 3.931484 4.889148 0.000000 2.722560 2.822254 1.926174 3.187067 4.071337 4.458999 2.993406 0.000000 6.368096 6.610554 6.543896 5.240274 7.577937 8.575755 3.753117 5.715120 0.000000 3.259830 3.992543 2.134323 4.299791 3.333996 3.029111 5.294193 3.383054 8.434307 0.000000 3.403192 3.466033 3.687927 2.616105 4.783046 5.666214 0.987916 2.936071 3.181472 5.744090 0.000000 4.208432 4.434550 4.379873 3.242441 5.518575 6.453599 1.662948 3.606391 2.232985 6.352815 1.012865 0.000000 3.370142 3.705591 3.481059 4.611331 2.406786 1.288367 6.034100 5.099699 9.714163 3.010258 6.738222 7.549528 0.000000 3.507693 3.954282 3.203526 4.779628 2.813393 1.847193 6.112113 4.757386 9.681478 2.190475 6.741220 7.510601 0.997587 0.000000 3.251785 3.241703 3.200641 2.869465 4.730471 5.467553 1.633444 2.022729 3.845004 5.130972 1.042326 1.724913 6.407952 6.291688 0.000000 3.807080 3.798399 3.998534 5.118505 3.014451 1.935504 6.429083 5.389950 10.151941 3.607418 7.076460 7.955103 0.964521 1.599868 6.710306 0.000000 5.601571 5.953509 5.675986 4.509428 6.816579 7.794710 3.085054 4.902593 0.964047 7.515827 2.556400 1.544848 8.908909 8.829214 3.146352 9.382119 0.000000 6.005095 6.517352 5.917937 4.924074 7.156258 8.122379 3.686882 5.212790 1.558089 7.592412 3.255132 2.268881 9.208782 9.055764 3.699504 9.751525 0.963601 0.000000 3.387594 3.317259 2.815727 3.563014 4.831962 5.311811 2.875766 0.972485 5.075045 4.338435 2.500773 3.088131 6.009879 5.710905 1.465179 6.257601 4.330273 4.700910 0.000000 3.929408 3.544509 3.419220 4.275576 5.350424 5.707195 3.568967 1.563733 5.636982 4.762773 3.113076 3.752643 6.287225 5.994102 2.110256 6.396232 4.989847 5.428403 0.964626 0.000000 3.841786 4.438710 2.918735 5.005118 3.637540 3.035404 6.100992 4.179182 9.354849 0.966281 6.581770 7.241757 2.608219 1.639263 5.969976 3.130038 8.445964 8.545422 5.140435 5.459348 0.000000 4.690504 5.372011 3.681285 5.757029 4.432026 3.843993 6.839877 4.858488 9.931647 1.560146 7.301602 7.888153 3.333040 2.352733 6.673480 3.878233 8.998901 9.008953 5.795627 6.138677 0.963082 0.000000 2.104887 2.813965 3.196811 2.499447 0.964892 1.762019 4.101952 4.814573 7.664130 4.277201 5.026599 5.725546 2.986254 3.577826 5.159734 3.515952 6.971927 7.352950 5.483729 6.012788 4.547927 5.309570 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.509,-.6871,.1095;-.4429,-.7228,1.4799;-.65,.6516,-.3352;.6469,-1.2715,-.4661;-1.6917,-1.4463,-.4174;-2.7222,-1.1055,-.1243;2.1526,-.8022,.0955;.6406,1.731,.6026;5.806,-.3708,-.6478;-2.3442,1.7728,-.9893;2.8392,-.2116,.4901;3.6554,-.1182,-.1024;-3.8774,-.5794,.0962;-3.8387,.3622,-.231;2.3723,.6921,.7175;-4.2087,-.5878,1.002;4.9542,-.0209,-.9332;5.0826,.4113,-1.7848;1.5418,1.8791,.9367;1.4677,2.2424,1.8273;-3.293,1.7964,-.8075;-3.7081,2.3571,-1.4714;-1.5815,-2.4035,-.4687; 1.5190399 0.3900421 0.3565550 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= 298 RedAO= T EigKep= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898342586016 -783.898342586 1 7.815372605451e+02 -3.176388658641e+03 9.460807038077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.88D+01 9.02D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.18D+00 1.59D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 3.95D-02 1.64D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 9.23D-05 9.82D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.28D-07 2.58D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.29D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.24D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.056 -2.065 61.491 -2.332 0.215 55.009 77.923 -3.105 72.514 -2.345 -0.366 69.344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2781.500S Wed Jun 28 10:50:17 2023 -24.79750 -24.79497 -24.77315 -19.34392 -19.31528 -19.30618 -19.30104 -19.29693 -19.27565 -7.01079 -1.34950 -1.30998 -1.29566 -1.24808 -1.21577 -1.19429 -1.18809 -1.18371 -1.16152 -0.76266 -0.74983 -0.74677 -0.73258 -0.71645 -0.71074 -0.71000 -0.69086 -0.67244 -0.64745 -0.64450 -0.60377 -0.58703 -0.57157 -0.56563 -0.55837 -0.55490 -0.54452 -0.54136 -0.53689 -0.52574 -0.50920 -0.50399 -0.49858 -0.49524 -0.49005 -0.46952 -0.13853 -0.12558 -0.10925 -0.09695 -0.08247 -0.05882 -0.04997 -0.03620 -0.03345 -0.01851 -0.00431 -0.00405 0.00266 0.00941 0.01818 0.02381 0.02664 0.03453 0.03922 0.04334 0.04410 0.05326 0.06118 0.06316 0.06978 0.08291 0.08585 0.09476 0.09878 0.10916 0.11285 0.12090 0.12504 0.13087 0.13545 0.14314 0.14589 0.14820 0.15736 0.16354 0.18125 0.18793 0.19602 0.19989 0.20640 0.21083 0.22909 0.24925 0.25513 0.27448 0.28632 0.30232 0.30944 0.33532 0.34349 0.35703 0.36126 0.36821 0.37259 0.38227 0.39021 0.39570 0.40050 0.40938 0.41278 0.43108 0.43681 0.44338 0.46016 0.48052 0.49529 0.52111 0.52673 0.60205 0.73620 0.76579 0.78698 0.79137 0.80375 0.80898 0.82143 0.82698 0.83778 0.84778 0.86814 0.87325 0.88392 0.89127 0.90259 0.91385 0.92092 0.94807 0.95620 1.03452 1.05071 1.07531 1.09145 1.10267 1.11940 1.13431 1.14824 1.16802 1.17642 1.19571 1.21967 1.22696 1.23403 1.23760 1.24205 1.26135 1.26223 1.28728 1.29042 1.30223 1.30935 1.32106 1.32610 1.33702 1.34223 1.36149 1.37757 1.39596 1.41590 1.45362 1.45740 1.48351 1.49016 1.50212 1.51353 1.55273 1.58233 1.63622 1.68371 1.70281 1.73703 1.76470 1.79125 1.80543 1.81945 1.83696 1.86229 1.87836 1.88500 1.90547 1.91893 1.94272 1.96220 2.01300 2.04407 2.08020 2.08752 2.12894 2.14806 2.17342 2.19294 2.21171 2.25601 2.29741 2.32209 2.37241 2.42680 2.43136 2.48061 2.49271 2.52982 2.53674 2.56766 2.60147 2.62786 2.69509 2.88814 2.93373 2.96869 2.98702 2.99568 3.00297 3.01527 3.05034 3.07687 3.10729 3.12700 3.13913 3.14344 3.16400 3.18808 3.20839 3.31714 3.46806 3.50175 3.52350 3.55124 3.56214 3.63152 3.64015 3.65296 3.66140 3.67472 3.68584 3.68844 3.69611 3.70939 3.71567 3.72646 3.73336 3.74369 3.76539 3.77811 3.82432 3.84553 3.95082 4.09438 4.13038 4.23838 4.51115 4.52242 4.76432 4.80821 4.81437 4.82963 4.87833 4.89779 5.12080 5.14193 5.20294 5.21503 5.34551 5.45957 5.46859 5.49389 5.51786 5.55449 5.66803 5.74544 6.15932 6.17315 6.23987 6.28448 6.30509 6.40283 6.41836 6.44993 6.50061 14.39454 49.67455 49.71512 49.71777 49.73436 49.74261 49.77038 66.68891 66.69170 66.71019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.869377 -0.278129 -0.426911 -0.376847 -0.755762 0.597368 0.352969 0.322212 0.329197 0.307263 -0.604411 0.574219 -0.635839 0.437680 0.496443 0.317198 -0.638315 0.326303 -0.581364 0.314271 -0.603401 0.322950 0.333528 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.869377 -0.278129 -0.426911 -0.376847 0.175135 0.819220 0.119039 0.017185 0.055119 0.026812 1.00000 1.40008610e+00 6.00670221e-01 -5.76926049e-01 7.30559198e+01 -2.06515664e+00 6.14908268e+01 -2.33174310e+00 2.14927616e-01 5.50091723e+01 -2.7944 -1.7033 -0.0011 -0.0010 -0.0007 0.6925 14.9473 27.1222 34.6694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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) 0 1-A -783.8983426 1.995E-9 1.312E-5 0.1717306 0.191401 -783.7069416 -783.7059974 -783.7773119 16.2944473,-1.6116125,-14.6828348,25.8010393,1.5189821,2.9007703 C01 [X(B1F3H13O6)] 0.8355009 1.2723151 0.5805531 2.078975 0.1619016 0.0966 0.1398928 1.7973043 0.0799309 0.135915 0.0622526 1.7990306 -0.6794437 0.1831113 -0.0795146 0.2130911 -0.8058663 0.0453147 -0.1070123 0.0583462 -0.4897692 -0.7530704 0.0113657 0.123188 0.0514838 -0.4959374 -0.1864439 0.1017188 -0.1973856 -0.9558874 -0.9994781 -0.4150647 -0.0166178 -0.408413 -0.7629864 0.0945667 0.0402448 0.1095009 -0.571185 -1.3056175 -0.4039268 -0.1162283 -0.4674433 -0.7758121 0.1132353 -0.1234006 0.0563199 -0.7577847 1.2431905 0.646102 -0.3466924 0.7472272 0.7679218 -0.279265 -0.4619097 -0.3052769 0.4167762 0.7783812 0.1941139 0.2293931 0.1267791 0.3423438 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 664.8926350110 23 23 23 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) -0.0202833087 0.000000 1.372531 0.000000 1.417697 2.286197 0.000000 1.417341 2.296873 2.323239 0.000000 1.500923 2.383908 2.343801 2.345628 0.000000 2.264479 2.813428 2.725070 3.390443 1.124274 0.000000 2.664115 2.942685 3.186437 1.674136 3.931484 4.889148 0.000000 2.722560 2.822254 1.926174 3.187067 4.071337 4.458999 2.993406 0.000000 6.368096 6.610554 6.543896 5.240274 7.577937 8.575755 3.753117 5.715120 0.000000 3.259830 3.992543 2.134323 4.299791 3.333996 3.029111 5.294193 3.383054 8.434307 0.000000 3.403192 3.466033 3.687927 2.616105 4.783046 5.666214 0.987916 2.936071 3.181472 5.744090 0.000000 4.208432 4.434550 4.379873 3.242441 5.518575 6.453599 1.662948 3.606391 2.232985 6.352815 1.012865 0.000000 3.370142 3.705591 3.481059 4.611331 2.406786 1.288367 6.034100 5.099699 9.714163 3.010258 6.738222 7.549528 0.000000 3.507693 3.954282 3.203526 4.779628 2.813393 1.847193 6.112113 4.757386 9.681478 2.190475 6.741220 7.510601 0.997587 0.000000 3.251785 3.241703 3.200641 2.869465 4.730471 5.467553 1.633444 2.022729 3.845004 5.130972 1.042326 1.724913 6.407952 6.291688 0.000000 3.807080 3.798399 3.998534 5.118505 3.014451 1.935504 6.429083 5.389950 10.151941 3.607418 7.076460 7.955103 0.964521 1.599868 6.710306 0.000000 5.601571 5.953509 5.675986 4.509428 6.816579 7.794710 3.085054 4.902593 0.964047 7.515827 2.556400 1.544848 8.908909 8.829214 3.146352 9.382119 0.000000 6.005095 6.517352 5.917937 4.924074 7.156258 8.122379 3.686882 5.212790 1.558089 7.592412 3.255132 2.268881 9.208782 9.055764 3.699504 9.751525 0.963601 0.000000 3.387594 3.317259 2.815727 3.563014 4.831962 5.311811 2.875766 0.972485 5.075045 4.338435 2.500773 3.088131 6.009879 5.710905 1.465179 6.257601 4.330273 4.700910 0.000000 3.929408 3.544509 3.419220 4.275576 5.350424 5.707195 3.568967 1.563733 5.636982 4.762773 3.113076 3.752643 6.287225 5.994102 2.110256 6.396232 4.989847 5.428403 0.964626 0.000000 3.841786 4.438710 2.918735 5.005118 3.637540 3.035404 6.100992 4.179182 9.354849 0.966281 6.581770 7.241757 2.608219 1.639263 5.969976 3.130038 8.445964 8.545422 5.140435 5.459348 0.000000 4.690504 5.372011 3.681285 5.757029 4.432026 3.843993 6.839877 4.858488 9.931647 1.560146 7.301602 7.888153 3.333040 2.352733 6.673480 3.878233 8.998901 9.008953 5.795627 6.138677 0.963082 0.000000 2.104887 2.813965 3.196811 2.499447 0.964892 1.762019 4.101952 4.814573 7.664130 4.277201 5.026599 5.725546 2.986254 3.577826 5.159734 3.515952 6.971927 7.352950 5.483729 6.012788 4.547927 5.309570 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.509,-.6871,.1095;-.4429,-.7228,1.4799;-.65,.6516,-.3352;.6469,-1.2715,-.4661;-1.6917,-1.4463,-.4174;-2.7222,-1.1055,-.1243;2.1526,-.8022,.0955;.6406,1.731,.6026;5.806,-.3708,-.6478;-2.3442,1.7728,-.9893;2.8392,-.2116,.4901;3.6554,-.1182,-.1024;-3.8774,-.5794,.0962;-3.8387,.3622,-.231;2.3723,.6921,.7175;-4.2087,-.5878,1.002;4.9542,-.0209,-.9332;5.0826,.4113,-1.7848;1.5418,1.8791,.9367;1.4677,2.2424,1.8273;-3.293,1.7964,-.8075;-3.7081,2.3571,-1.4714;-1.5815,-2.4035,-.4687; 1.5190399 0.3900421 0.3565550 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= 298 RedAO= T EigKep= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898342586012 -783.898342586 1 7.815372615979e+02 -3.176388657327e+03 9.460807014406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT36.400S Wed Jun 28 10:50:22 2023 -24.79750 -24.79498 -24.77316 -19.34392 -19.31528 -19.30618 -19.30104 -19.29693 -19.27565 -7.01079 -1.34950 -1.30998 -1.29566 -1.24808 -1.21577 -1.19429 -1.18809 -1.18371 -1.16152 -0.76266 -0.74983 -0.74677 -0.73258 -0.71645 -0.71074 -0.71000 -0.69086 -0.67244 -0.64745 -0.64450 -0.60377 -0.58703 -0.57157 -0.56563 -0.55837 -0.55490 -0.54452 -0.54136 -0.53689 -0.52574 -0.50920 -0.50399 -0.49858 -0.49524 -0.49005 -0.46952 -0.13853 -0.12558 -0.10925 -0.09695 -0.08247 -0.05882 -0.04997 -0.03620 -0.03345 -0.01851 -0.00431 -0.00405 0.00266 0.00941 0.01818 0.02381 0.02664 0.03453 0.03922 0.04334 0.04410 0.05326 0.06118 0.06316 0.06978 0.08291 0.08585 0.09476 0.09878 0.10916 0.11285 0.12090 0.12504 0.13087 0.13545 0.14314 0.14589 0.14820 0.15736 0.16354 0.18125 0.18793 0.19602 0.19989 0.20640 0.21083 0.22909 0.24925 0.25513 0.27448 0.28632 0.30232 0.30944 0.33532 0.34349 0.35703 0.36126 0.36821 0.37259 0.38227 0.39021 0.39570 0.40050 0.40938 0.41278 0.43108 0.43681 0.44337 0.46016 0.48052 0.49529 0.52111 0.52673 0.60205 0.73620 0.76579 0.78698 0.79137 0.80375 0.80898 0.82143 0.82698 0.83778 0.84778 0.86814 0.87325 0.88392 0.89127 0.90259 0.91385 0.92092 0.94807 0.95620 1.03452 1.05071 1.07531 1.09145 1.10267 1.11940 1.13431 1.14824 1.16802 1.17642 1.19571 1.21967 1.22696 1.23403 1.23760 1.24205 1.26135 1.26223 1.28728 1.29042 1.30223 1.30935 1.32106 1.32610 1.33702 1.34223 1.36149 1.37757 1.39596 1.41590 1.45362 1.45740 1.48351 1.49016 1.50212 1.51353 1.55273 1.58234 1.63622 1.68371 1.70281 1.73703 1.76470 1.79125 1.80543 1.81945 1.83696 1.86229 1.87836 1.88500 1.90547 1.91893 1.94272 1.96220 2.01300 2.04407 2.08020 2.08752 2.12894 2.14806 2.17342 2.19294 2.21171 2.25601 2.29741 2.32209 2.37241 2.42680 2.43136 2.48061 2.49271 2.52982 2.53674 2.56766 2.60147 2.62786 2.69509 2.88814 2.93373 2.96869 2.98702 2.99568 3.00297 3.01527 3.05035 3.07687 3.10729 3.12701 3.13913 3.14344 3.16400 3.18808 3.20839 3.31714 3.46806 3.50175 3.52350 3.55124 3.56214 3.63152 3.64015 3.65296 3.66140 3.67472 3.68584 3.68844 3.69611 3.70939 3.71567 3.72646 3.73336 3.74369 3.76539 3.77811 3.82432 3.84552 3.95082 4.09438 4.13038 4.23838 4.51115 4.52242 4.76432 4.80821 4.81437 4.82963 4.87833 4.89779 5.12080 5.14193 5.20294 5.21503 5.34551 5.45957 5.46859 5.49389 5.51786 5.55449 5.66803 5.74544 6.15932 6.17315 6.23987 6.28448 6.30509 6.40283 6.41836 6.44993 6.50061 14.39454 49.67455 49.71512 49.71777 49.73436 49.74261 49.77038 66.68891 66.69170 66.71019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.869376 -0.278129 -0.426911 -0.376847 -0.755761 0.597368 0.352969 0.322212 0.329197 0.307263 -0.604411 0.574219 -0.635839 0.437680 0.496443 0.317198 -0.638315 0.326303 -0.581364 0.314271 -0.603401 0.322950 0.333528 1.00000 3.5587 1.5268 -1.4664 4.1407 22.6229 -42.8883 -50.0169 -0.1577 -7.6108 -0.3352 46.0503 -19.4608 -26.5895 -0.1577 -7.6108 -0.3352 213.2166 -1.9859 -5.5974 -27.3337 10.7299 -54.1679 10.9165 26.4837 -4.0889 22.2428 -411.8700 -408.4354 -211.9109 -144.5163 -390.9696 -9.8099 2.3827 -28.0020 5.5797 -429.9493 -280.6646 -77.9420 -103.8968 64.5059 7.0317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.8983426 RMSD=2.350e-09 Dipole=0.8355006,1.2723157,0.580553 Quadrupole=16.2944466,-1.611614,-14.6828325,25.8010401,1.5189834,2.9007688 PG=C01 [X(B1F3H13O6)] 0 -0.2047497324 -0.4599943684 -0.6854942314 0 0.5030173647 -1.6075425179 -0.4285135889 0 -0.7690091527 0.0415134941 0.5144921007 0 0.6265758982 0.5222604003 -1.2795719449 0 -1.3434917948 -0.7007602348 -1.6331584095 0 -2.1566720613 -1.4133449832 -1.3250149956 0 2.1115876158 0.8518925656 -0.5804186903 0 0.6004631786 0.0287115004 1.8689398318 0 4.847976389 3.3571635204 -0.013249871 0 -2.7377702778 -0.0763562158 1.330224673 0 2.7883174095 0.9368733065 0.1342789295 0 3.1996770252 1.86179322 0.1689525072 0 -3.1441792506 -2.0990530605 -0.8618485513 0 -3.4285660542 -1.6657691086 -0.0094578832 0 2.3338205604 0.6391453512 1.0237920194 0 -3.0034658447 -3.0407948704 -0.7081498416 0 3.9158641481 3.2303002625 0.1976033566 0 3.5513086432 4.0853805095 0.4515019391 0 1.5114861161 0.2089034359 2.1575500067 0 1.8027380843 -0.5398347956 2.6914661907 0 -3.4772895537 -0.6980523549 1.3127876105 0 -4.246317907 -0.2544477601 1.6860676144 0 -1.1054765438 -0.7380968579 -2.5674877089 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 664.8926350110 23 23 23 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) -0.0202833087 0.000000 1.372531 0.000000 1.417697 2.286197 0.000000 1.417341 2.296873 2.323239 0.000000 1.500923 2.383908 2.343801 2.345628 0.000000 2.264479 2.813428 2.725070 3.390443 1.124274 0.000000 2.664115 2.942685 3.186437 1.674136 3.931484 4.889148 0.000000 2.722560 2.822254 1.926174 3.187067 4.071337 4.458999 2.993406 0.000000 6.368096 6.610554 6.543896 5.240274 7.577937 8.575755 3.753117 5.715120 0.000000 3.259830 3.992543 2.134323 4.299791 3.333996 3.029111 5.294193 3.383054 8.434307 0.000000 3.403192 3.466033 3.687927 2.616105 4.783046 5.666214 0.987916 2.936071 3.181472 5.744090 0.000000 4.208432 4.434550 4.379873 3.242441 5.518575 6.453599 1.662948 3.606391 2.232985 6.352815 1.012865 0.000000 3.370142 3.705591 3.481059 4.611331 2.406786 1.288367 6.034100 5.099699 9.714163 3.010258 6.738222 7.549528 0.000000 3.507693 3.954282 3.203526 4.779628 2.813393 1.847193 6.112113 4.757386 9.681478 2.190475 6.741220 7.510601 0.997587 0.000000 3.251785 3.241703 3.200641 2.869465 4.730471 5.467553 1.633444 2.022729 3.845004 5.130972 1.042326 1.724913 6.407952 6.291688 0.000000 3.807080 3.798399 3.998534 5.118505 3.014451 1.935504 6.429083 5.389950 10.151941 3.607418 7.076460 7.955103 0.964521 1.599868 6.710306 0.000000 5.601571 5.953509 5.675986 4.509428 6.816579 7.794710 3.085054 4.902593 0.964047 7.515827 2.556400 1.544848 8.908909 8.829214 3.146352 9.382119 0.000000 6.005095 6.517352 5.917937 4.924074 7.156258 8.122379 3.686882 5.212790 1.558089 7.592412 3.255132 2.268881 9.208782 9.055764 3.699504 9.751525 0.963601 0.000000 3.387594 3.317259 2.815727 3.563014 4.831962 5.311811 2.875766 0.972485 5.075045 4.338435 2.500773 3.088131 6.009879 5.710905 1.465179 6.257601 4.330273 4.700910 0.000000 3.929408 3.544509 3.419220 4.275576 5.350424 5.707195 3.568967 1.563733 5.636982 4.762773 3.113076 3.752643 6.287225 5.994102 2.110256 6.396232 4.989847 5.428403 0.964626 0.000000 3.841786 4.438710 2.918735 5.005118 3.637540 3.035404 6.100992 4.179182 9.354849 0.966281 6.581770 7.241757 2.608219 1.639263 5.969976 3.130038 8.445964 8.545422 5.140435 5.459348 0.000000 4.690504 5.372011 3.681285 5.757029 4.432026 3.843993 6.839877 4.858488 9.931647 1.560146 7.301602 7.888153 3.333040 2.352733 6.673480 3.878233 8.998901 9.008953 5.795627 6.138677 0.963082 0.000000 2.104887 2.813965 3.196811 2.499447 0.964892 1.762019 4.101952 4.814573 7.664130 4.277201 5.026599 5.725546 2.986254 3.577826 5.159734 3.515952 6.971927 7.352950 5.483729 6.012788 4.547927 5.309570 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.509,-.6871,.1095;-.4429,-.7228,1.4799;-.65,.6516,-.3352;.6469,-1.2715,-.4661;-1.6917,-1.4463,-.4174;-2.7222,-1.1055,-.1243;2.1526,-.8022,.0955;.6406,1.731,.6026;5.806,-.3708,-.6478;-2.3442,1.7728,-.9893;2.8392,-.2116,.4901;3.6554,-.1182,-.1024;-3.8774,-.5794,.0962;-3.8387,.3622,-.231;2.3723,.6921,.7175;-4.2087,-.5878,1.002;4.9542,-.0209,-.9332;5.0826,.4113,-1.7848;1.5418,1.8791,.9367;1.4677,2.2424,1.8273;-3.293,1.7964,-.8075;-3.7081,2.3571,-1.4714;-1.5815,-2.4035,-.4687; 1.5190399 0.3900421 0.3565550 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= 298 RedAO= T EigKep= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.898342586012 -783.898342586 1 7.815372615979e+02 -3.176388657327e+03 9.460807014406e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT888.300S Wed Jun 28 10:52:30 2023 -24.79750 -24.79498 -24.77316 -19.34392 -19.31528 -19.30618 -19.30104 -19.29693 -19.27565 -7.01079 -1.34950 -1.30998 -1.29566 -1.24808 -1.21577 -1.19429 -1.18809 -1.18371 -1.16152 -0.76266 -0.74983 -0.74677 -0.73258 -0.71645 -0.71074 -0.71000 -0.69086 -0.67244 -0.64745 -0.64450 -0.60377 -0.58703 -0.57157 -0.56563 -0.55837 -0.55490 -0.54452 -0.54136 -0.53689 -0.52574 -0.50920 -0.50399 -0.49858 -0.49524 -0.49005 -0.46952 -0.13853 -0.12558 -0.10925 -0.09695 -0.08247 -0.05882 -0.04997 -0.03620 -0.03345 -0.01851 -0.00431 -0.00405 0.00266 0.00941 0.01818 0.02381 0.02664 0.03453 0.03922 0.04334 0.04410 0.05326 0.06118 0.06316 0.06978 0.08291 0.08585 0.09476 0.09878 0.10916 0.11285 0.12090 0.12504 0.13087 0.13545 0.14314 0.14589 0.14820 0.15736 0.16354 0.18125 0.18793 0.19602 0.19989 0.20640 0.21083 0.22909 0.24925 0.25513 0.27448 0.28632 0.30232 0.30944 0.33532 0.34349 0.35703 0.36126 0.36821 0.37259 0.38227 0.39021 0.39570 0.40050 0.40938 0.41278 0.43108 0.43681 0.44337 0.46016 0.48052 0.49529 0.52111 0.52673 0.60205 0.73620 0.76579 0.78698 0.79137 0.80375 0.80898 0.82143 0.82698 0.83778 0.84778 0.86814 0.87325 0.88392 0.89127 0.90259 0.91385 0.92092 0.94807 0.95620 1.03452 1.05071 1.07531 1.09145 1.10267 1.11940 1.13431 1.14824 1.16802 1.17642 1.19571 1.21967 1.22696 1.23403 1.23760 1.24205 1.26135 1.26223 1.28728 1.29042 1.30223 1.30935 1.32106 1.32610 1.33702 1.34223 1.36149 1.37757 1.39596 1.41590 1.45362 1.45740 1.48351 1.49016 1.50212 1.51353 1.55273 1.58234 1.63622 1.68371 1.70281 1.73703 1.76470 1.79125 1.80543 1.81945 1.83696 1.86229 1.87836 1.88500 1.90547 1.91893 1.94272 1.96220 2.01300 2.04407 2.08020 2.08752 2.12894 2.14806 2.17342 2.19294 2.21171 2.25601 2.29741 2.32209 2.37241 2.42680 2.43136 2.48061 2.49271 2.52982 2.53674 2.56766 2.60147 2.62786 2.69509 2.88814 2.93373 2.96869 2.98702 2.99568 3.00297 3.01527 3.05035 3.07687 3.10729 3.12701 3.13913 3.14344 3.16400 3.18808 3.20839 3.31714 3.46806 3.50175 3.52350 3.55124 3.56214 3.63152 3.64015 3.65296 3.66140 3.67472 3.68584 3.68844 3.69611 3.70939 3.71567 3.72646 3.73336 3.74369 3.76539 3.77811 3.82432 3.84552 3.95082 4.09438 4.13038 4.23838 4.51115 4.52242 4.76432 4.80821 4.81437 4.82963 4.87833 4.89779 5.12080 5.14193 5.20294 5.21503 5.34551 5.45957 5.46859 5.49389 5.51786 5.55449 5.66803 5.74544 6.15932 6.17315 6.23987 6.28448 6.30509 6.40283 6.41836 6.44993 6.50061 14.39454 49.67455 49.71512 49.71777 49.73436 49.74261 49.77038 66.68891 66.69170 66.71019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.869376 -0.278129 -0.426911 -0.376847 -0.755761 0.597368 0.352969 0.322212 0.329197 0.307263 -0.604411 0.574219 -0.635839 0.437680 0.496443 0.317198 -0.638315 0.326303 -0.581364 0.314271 -0.603401 0.322950 0.333528 1.00000 3.5587 1.5268 -1.4664 4.1407 22.6229 -42.8883 -50.0169 -0.1577 -7.6108 -0.3352 46.0503 -19.4608 -26.5895 -0.1577 -7.6108 -0.3352 213.2166 -1.9859 -5.5974 -27.3337 10.7299 -54.1679 10.9165 26.4837 -4.0889 22.2428 -411.8700 -408.4354 -211.9109 -144.5163 -390.9696 -9.8099 2.3827 -28.0020 5.5797 -429.9493 -280.6646 -77.9420 -103.8968 64.5059 7.0317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.8983426 RMSD=2.350e-09 Dipole=0.8355006,1.2723157,0.580553 Quadrupole=16.2944466,-1.611614,-14.6828325,25.8010401,1.5189834,2.9007688 PG=C01 [X(B1F3H13O6)] 0 -0.2047497324 -0.4599943684 -0.6854942314 0 0.5030173647 -1.6075425179 -0.4285135889 0 -0.7690091527 0.0415134941 0.5144921007 0 0.6265758982 0.5222604003 -1.2795719449 0 -1.3434917948 -0.7007602348 -1.6331584095 0 -2.1566720613 -1.4133449832 -1.3250149956 0 2.1115876158 0.8518925656 -0.5804186903 0 0.6004631786 0.0287115004 1.8689398318 0 4.847976389 3.3571635204 -0.013249871 0 -2.7377702778 -0.0763562158 1.330224673 0 2.7883174095 0.9368733065 0.1342789295 0 3.1996770252 1.86179322 0.1689525072 0 -3.1441792506 -2.0990530605 -0.8618485513 0 -3.4285660542 -1.6657691086 -0.0094578832 0 2.3338205604 0.6391453512 1.0237920194 0 -3.0034658447 -3.0407948704 -0.7081498416 0 3.9158641481 3.2303002625 0.1976033566 0 3.5513086432 4.0853805095 0.4515019391 0 1.5114861161 0.2089034359 2.1575500067 0 1.8027380843 -0.5398347956 2.6914661907 0 -3.4772895537 -0.6980523549 1.3127876105 0 -4.246317907 -0.2544477601 1.6860676144 0 -1.1054765438 -0.7380968579 -2.5674877089 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2047,-.46,-.6855;.503,-1.6075,-.4285;-.769,.0415,.5145;.6266,.5223,-1.2796;-1.3435,-.7008,-1.6332;-2.1567,-1.4133,-1.325;2.1116,.8519,-.5804;.6005,.0287,1.8689;4.848,3.3572,-.0132;-2.7378,-.0764,1.3302;2.7883,.9369,.1343;3.1997,1.8618,.169;-3.1442,-2.0991,-.8618;-3.4286,-1.6658,-.0095;2.3338,.6391,1.0238;-3.0035,-3.0408,-.7081;3.9159,3.2303,.1976;3.5513,4.0854,.4515;1.5115,.2089,2.1576;1.8027,-.5398,2.6915;-3.4773,-.6981,1.3128;-4.2463,-.2544,1.6861;-1.1055,-.7381,-2.5675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 664.8926350110 23 23 23 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) -0.0202833087 0.000000 1.372531 0.000000 1.417697 2.286197 0.000000 1.417341 2.296873 2.323239 0.000000 1.500923 2.383908 2.343801 2.345628 0.000000 2.264479 2.813428 2.725070 3.390443 1.124274 0.000000 2.664115 2.942685 3.186437 1.674136 3.931484 4.889148 0.000000 2.722560 2.822254 1.926174 3.187067 4.071337 4.458999 2.993406 0.000000 6.368096 6.610554 6.543896 5.240274 7.577937 8.575755 3.753117 5.715120 0.000000 3.259830 3.992543 2.134323 4.299791 3.333996 3.029111 5.294193 3.383054 8.434307 0.000000 3.403192 3.466033 3.687927 2.616105 4.783046 5.666214 0.987916 2.936071 3.181472 5.744090 0.000000 4.208432 4.434550 4.379873 3.242441 5.518575 6.453599 1.662948 3.606391 2.232985 6.352815 1.012865 0.000000 3.370142 3.705591 3.481059 4.611331 2.406786 1.288367 6.034100 5.099699 9.714163 3.010258 6.738222 7.549528 0.000000 3.507693 3.954282 3.203526 4.779628 2.813393 1.847193 6.112113 4.757386 9.681478 2.190475 6.741220 7.510601 0.997587 0.000000 3.251785 3.241703 3.200641 2.869465 4.730471 5.467553 1.633444 2.022729 3.845004 5.130972 1.042326 1.724913 6.407952 6.291688 0.000000 3.807080 3.798399 3.998534 5.118505 3.014451 1.935504 6.429083 5.389950 10.151941 3.607418 7.076460 7.955103 0.964521 1.599868 6.710306 0.000000 5.601571 5.953509 5.675986 4.509428 6.816579 7.794710 3.085054 4.902593 0.964047 7.515827 2.556400 1.544848 8.908909 8.829214 3.146352 9.382119 0.000000 6.005095 6.517352 5.917937 4.924074 7.156258 8.122379 3.686882 5.212790 1.558089 7.592412 3.255132 2.268881 9.208782 9.055764 3.699504 9.751525 0.963601 0.000000 3.387594 3.317259 2.815727 3.563014 4.831962 5.311811 2.875766 0.972485 5.075045 4.338435 2.500773 3.088131 6.009879 5.710905 1.465179 6.257601 4.330273 4.700910 0.000000 3.929408 3.544509 3.419220 4.275576 5.350424 5.707195 3.568967 1.563733 5.636982 4.762773 3.113076 3.752643 6.287225 5.994102 2.110256 6.396232 4.989847 5.428403 0.964626 0.000000 3.841786 4.438710 2.918735 5.005118 3.637540 3.035404 6.100992 4.179182 9.354849 0.966281 6.581770 7.241757 2.608219 1.639263 5.969976 3.130038 8.445964 8.545422 5.140435 5.459348 0.000000 4.690504 5.372011 3.681285 5.757029 4.432026 3.843993 6.839877 4.858488 9.931647 1.560146 7.301602 7.888153 3.333040 2.352733 6.673480 3.878233 8.998901 9.008953 5.795627 6.138677 0.963082 0.000000 2.104887 2.813965 3.196811 2.499447 0.964892 1.762019 4.101952 4.814573 7.664130 4.277201 5.026599 5.725546 2.986254 3.577826 5.159734 3.515952 6.971927 7.352950 5.483729 6.012788 4.547927 5.309570 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.509,-.6871,.1095;-.4429,-.7228,1.4799;-.65,.6516,-.3352;.6469,-1.2715,-.4661;-1.6917,-1.4463,-.4174;-2.7222,-1.1055,-.1243;2.1526,-.8022,.0955;.6406,1.731,.6026;5.806,-.3708,-.6478;-2.3442,1.7728,-.9893;2.8392,-.2116,.4901;3.6554,-.1182,-.1024;-3.8774,-.5794,.0962;-3.8387,.3622,-.231;2.3723,.6921,.7175;-4.2087,-.5878,1.002;4.9542,-.0209,-.9332;5.0826,.4113,-1.7848;1.5418,1.8791,.9367;1.4677,2.2424,1.8273;-3.293,1.7964,-.8075;-3.7081,2.3571,-1.4714;-1.5815,-2.4035,-.4687; 1.5190399 0.3900421 0.3565550 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= 507 RedAO= T EigKep= 6.36D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.903694356742 -783.922141035580 -0.018446678838 -783.940744653100 -0.018603617520 -783.940955183435 -0.000210530335 -783.940967967380 -0.000012783945 -783.940969011323 -0.000001043943 -783.940969072420 -0.000000061097 -783.940969082251 -0.000000009831 -783.940969082273 -0.000000000022 -783.940969082 9 7.814125477938e+02 -3.176535525859e+03 9.463096572811e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT896.500S Wed Jun 28 10:54:23 2023 -24.79518 -24.79218 -24.76979 -19.34291 -19.31299 -19.30553 -19.30014 -19.29644 -19.27507 -6.99941 -1.34474 -1.30617 -1.29098 -1.24625 -1.21316 -1.19279 -1.18609 -1.18169 -1.15983 -0.76048 -0.74732 -0.74358 -0.72960 -0.71484 -0.70859 -0.70814 -0.68870 -0.66890 -0.64378 -0.64061 -0.60281 -0.58577 -0.57058 -0.56356 -0.55699 -0.55331 -0.54421 -0.53970 -0.53558 -0.52503 -0.50762 -0.50330 -0.49901 -0.49520 -0.48973 -0.46986 -0.13848 -0.12546 -0.10926 -0.09708 -0.08296 -0.06001 -0.05114 -0.03749 -0.03420 -0.01961 -0.00656 -0.00543 0.00082 0.00595 0.01539 0.02229 0.02414 0.03286 0.03740 0.04106 0.04308 0.05173 0.05774 0.05903 0.06784 0.07810 0.08332 0.09052 0.09246 0.10444 0.10848 0.11110 0.11780 0.12500 0.12870 0.13297 0.14087 0.14230 0.15163 0.15977 0.16826 0.17840 0.18488 0.19085 0.19955 0.20597 0.21519 0.23498 0.24093 0.25365 0.26254 0.26644 0.29584 0.30677 0.31689 0.32211 0.32912 0.33621 0.34408 0.34870 0.35295 0.35913 0.36810 0.37136 0.37578 0.38507 0.39022 0.40377 0.41897 0.42277 0.42629 0.43757 0.46265 0.46554 0.47493 0.49019 0.49303 0.50570 0.52040 0.53606 0.53900 0.54501 0.56417 0.58787 0.59833 0.60242 0.61059 0.61740 0.63242 0.64258 0.66218 0.67715 0.68791 0.69736 0.70342 0.71586 0.72160 0.73170 0.73824 0.76024 0.76912 0.77616 0.78673 0.81415 0.81488 0.82397 0.83590 0.84587 0.85098 0.86676 0.86843 0.88001 0.89991 0.90267 0.91277 0.91515 0.93544 0.94761 0.95377 0.95711 0.96956 0.97937 0.98106 0.99706 1.00297 1.01252 1.01376 1.02371 1.04235 1.04861 1.05337 1.06163 1.07107 1.07852 1.08447 1.10366 1.11680 1.11875 1.12468 1.15796 1.15926 1.17676 1.17799 1.18974 1.19949 1.21074 1.22683 1.22957 1.24224 1.24770 1.26237 1.27059 1.27792 1.28924 1.29869 1.31116 1.32050 1.32410 1.33787 1.34297 1.35308 1.36017 1.37965 1.38278 1.39452 1.39939 1.42198 1.43567 1.44819 1.45920 1.47725 1.49289 1.50512 1.50962 1.51694 1.53640 1.55096 1.56128 1.58109 1.58734 1.59635 1.62310 1.63931 1.65776 1.66890 1.71581 1.72465 1.75937 1.78753 1.81717 1.83813 1.88226 1.92434 1.94790 1.96752 2.03673 2.04937 2.06531 2.09988 2.11824 2.13040 2.14931 2.16631 2.31526 2.36483 2.42386 2.46306 2.49921 2.54879 2.55830 2.56728 2.59467 2.59999 2.61628 2.64385 2.64803 2.65869 2.72036 2.73457 2.74644 2.78895 2.81324 2.82825 2.84939 2.89089 2.96842 2.98032 3.01549 3.02749 3.05397 3.08419 3.09841 3.10985 3.11908 3.14157 3.14591 3.16352 3.17144 3.17539 3.19910 3.20458 3.20894 3.24681 3.25426 3.27243 3.27498 3.28167 3.30236 3.31485 3.33077 3.35470 3.37616 3.38081 3.39843 3.41968 3.46834 3.53991 3.57222 3.61974 3.63658 3.66922 3.67754 3.77240 3.81363 3.82684 3.84280 3.84778 3.85957 3.86213 3.91689 3.93189 3.95256 3.96477 3.99448 3.99615 4.07932 4.08590 4.12256 4.15788 4.17250 4.18192 4.19083 4.23411 4.36294 4.40964 4.43893 4.45364 4.49709 4.50424 4.50794 4.53254 4.53962 4.57267 4.58189 4.59119 4.61025 4.61650 4.62111 4.64222 4.65860 4.68575 4.70057 4.71105 4.75292 4.77681 4.79288 4.81811 4.82050 4.82630 4.84615 4.84901 4.88139 4.91280 4.92284 4.93433 4.95384 4.97044 4.99074 4.99732 5.02114 5.03413 5.05017 5.06402 5.07091 5.07216 5.07833 5.09002 5.10666 5.12758 5.13938 5.14507 5.15567 5.17708 5.19574 5.24591 5.25389 5.27792 5.28851 5.29969 5.30656 5.32249 5.33196 5.36629 5.38868 5.40021 5.40513 5.44741 5.46183 5.46977 5.48678 5.49920 5.54575 5.56394 5.57581 5.60533 5.62661 5.63309 5.63963 5.64646 5.66952 5.69692 5.78770 6.01104 6.26569 6.28953 6.34489 6.40235 6.41532 6.47467 6.51360 6.51574 6.52016 6.52477 6.53817 6.55459 6.57176 6.58670 6.60423 6.64271 6.65741 6.68034 6.72513 6.75938 6.77578 6.80631 6.82055 6.84614 6.84746 6.86003 6.87293 6.88910 6.90165 6.93398 6.94519 6.96176 7.02478 7.04719 7.10125 7.22579 7.23808 7.26268 7.33426 7.34143 7.53396 7.90795 7.91904 14.15986 14.17281 14.20991 14.21236 14.22861 14.23580 14.24143 14.24245 14.25644 14.26658 14.27087 14.28895 14.29234 14.29880 14.31435 14.33298 14.37413 14.43985 14.51689 14.51901 14.53679 14.54291 14.63035 14.66279 14.76275 14.80660 14.85365 14.89537 14.92094 14.93264 15.89683 19.20714 19.21741 19.22434 19.22823 19.26130 19.27094 19.27886 19.30380 19.32582 19.35414 19.37866 19.41532 19.46079 19.50388 19.51213 49.78681 49.83811 49.84496 49.87379 49.88583 49.98084 66.84474 66.92978 66.95701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.152682 -0.391134 -0.412763 -0.390274 -0.889941 0.657876 0.371958 0.324652 0.258292 0.313282 -0.661469 0.567097 -0.639209 0.475040 0.587851 0.249176 -0.493521 0.252856 -0.569870 0.260170 -0.563526 0.269242 0.271535 1.00000 3.5008 1.4975 -1.4556 4.0764 22.9302 -42.5516 -49.8674 -0.0296 -7.2209 -0.1848 46.0931 -19.3887 -26.7045 -0.0296 -7.2209 -0.1848 206.3829 -1.7071 -5.1950 -26.8163 10.5132 -52.5635 10.9755 25.6930 -3.9624 21.4934 -421.6668 -407.6334 -211.7177 -142.0678 -377.3665 -8.8236 3.2625 -27.5511 5.7150 -425.1656 -282.6465 -78.5639 -101.4597 63.5023 7.4325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF67 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9409691 RMSD=8.414e-09 Dipole=0.8197916,1.2557805,0.5683387 Quadrupole=16.489811,-1.9253046,-14.5645064,25.7277533,1.6935512,2.8911008 PG=C01 [X(B1F3H13O6)] 0 -0.2047497324 -0.4599943684 -0.6854942314 0 0.5030173647 -1.6075425179 -0.4285135889 0 -0.7690091527 0.0415134941 0.5144921007 0 0.6265758982 0.5222604003 -1.2795719449 0 -1.3434917948 -0.7007602348 -1.6331584095 0 -2.1566720613 -1.4133449832 -1.3250149956 0 2.1115876158 0.8518925656 -0.5804186903 0 0.6004631786 0.0287115004 1.8689398318 0 4.847976389 3.3571635204 -0.013249871 0 -2.7377702778 -0.0763562158 1.330224673 0 2.7883174095 0.9368733065 0.1342789295 0 3.1996770252 1.86179322 0.1689525072 0 -3.1441792506 -2.0990530605 -0.8618485513 0 -3.4285660542 -1.6657691086 -0.0094578832 0 2.3338205604 0.6391453512 1.0237920194 0 -3.0034658447 -3.0407948704 -0.7081498416 0 3.9158641481 3.2303002625 0.1976033566 0 3.5513086432 4.0853805095 0.4515019391 0 1.5114861161 0.2089034359 2.1575500067 0 1.8027380843 -0.5398347956 2.6914661907 0 -3.4772895537 -0.6980523549 1.3127876105 0 -4.246317907 -0.2544477601 1.6860676144 0 -1.1054765438 -0.7380968579 -2.5674877089