Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF55 water 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 scrf=(smd,Solvent=Water) 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:-.0957,-1.0485,-.8634;-1.2386,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1753,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.7441;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141318/Gau-3337.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141318/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF55 water 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3902 1.4339 1.3908 1.4616 1.6447 1.3722 0.9646 0.9884 1.0761 0.9652 0.9647 0.9654 0.9691 1.0387 1.035 1.0369 1.4844 1.4748 1.4783 0.965 0.9658 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1058 110.8754 111.1654 108.4542 109.8258 108.3758 120.3737 119.6126 113.0469 109.2326 108.1383 107.5281 107.6091 109.1881 106.1408 109.6869 108.4648 104.7047 108.178 108.1264 104.5036 105.5802 106.2916 104.4278 107.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 9 8 1 1 10 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7443 181.099 176.6718 177.2046 183.2443 177.327 179.9182 179.1245 180.7116 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 61.5602 -58.7269 -176.9945 -179.8514 49.3377 60.5553 -70.2556 -57.7607 171.4284 124.505 7.645 -75.4027 40.6494 57.9988 174.0509 96.8115 -14.0219 -147.4774 101.6891 99.5075 -147.6905 -144.1913 -31.3893 39.6791 -70.9224 -77.8635 171.535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 658.9832950969 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= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 42 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00205 0.00228 0.00359 0.00452 0.00984 0.01442 0.01793 0.02158 0.02563 0.02622 0.02787 0.03085 0.03318 0.04072 0.04152 0.04578 0.05007 0.05395 0.05754 0.06074 0.06452 0.06901 0.07464 0.08114 0.08604 0.09235 0.10346 0.10773 0.11132 0.11419 0.11735 0.12746 0.13008 0.14139 0.15385 0.15891 0.15965 0.16091 0.16114 0.17069 0.19914 0.23366 0.27077 0.31817 0.33111 0.37659 0.39232 0.41048 0.41431 0.44500 0.46843 0.49289 0.53546 0.54085 0.54361 0.54403 0.54464 0.54517 0.54867 0.56050 0.64159 0.82565 -5.04041023e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.64391 2.72631 2.70152 2.73472 3.18385 2.72382 1.82526 1.86659 1.99494 1.82706 1.82791 1.83670 1.83424 1.95530 1.94185 1.95120 2.88285 2.85476 2.86276 1.82804 1.83872 1.82740 1.88907 1.91289 1.96951 1.86954 1.93744 1.88282 2.04544 2.00377 1.96209 1.94023 1.89650 1.84013 1.89393 1.89527 1.84268 1.91239 1.93812 1.83737 1.94647 1.95615 1.84534 1.75970 1.76776 1.84068 1.94277 2.95802 3.08546 3.12617 2.97290 3.01792 3.14763 3.03534 3.12040 3.10913 3.10423 1.19259 -0.86867 -2.92010 3.13750 0.89666 1.01338 -1.22745 -1.02994 3.01241 2.18851 0.17833 -1.64693 0.36952 0.61733 2.63377 2.11479 0.18408 -2.16996 2.18251 1.65463 -2.57907 -2.62875 -0.57927 0.15897 -1.77198 -1.84751 2.50473 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00013 -0.00073 -0.00018 0.00093 0.00463 -0.00587 0.00009 -0.00042 0.00217 -0.00002 0.00001 -0.00000 -0.00006 -0.00092 -0.00010 0.00060 0.00050 0.00345 -0.00238 -0.00002 0.00003 0.00001 0.00044 0.00011 -0.00019 0.00056 -0.00019 -0.00069 0.00054 -0.00094 0.00029 -0.00085 0.00006 0.00029 -0.00003 -0.00021 -0.00001 0.00077 -0.00118 -0.00002 0.00049 0.00194 -0.00026 -0.00198 0.00201 0.00012 0.00024 -0.00238 0.00084 0.00187 0.00071 -0.00019 -0.00094 0.00141 -0.00189 0.00002 0.00125 -0.00637 -0.00704 -0.00643 0.00232 0.00410 0.00203 0.00380 0.00186 0.00364 0.00912 0.00896 -0.00480 -0.00444 -0.00634 -0.00597 0.00224 0.00284 0.00264 0.00324 -0.00345 -0.00420 -0.00252 -0.00327 -0.00548 -0.00661 -0.00587 -0.00700 0.00011 0.00070 0.00017 -0.00089 -0.00477 0.00569 -0.00009 0.00043 -0.00210 0.00002 -0.00001 -0.00000 0.00006 0.00091 0.00012 -0.00063 -0.00058 -0.00339 0.00250 0.00002 -0.00003 -0.00001 -0.00042 -0.00010 0.00016 -0.00056 0.00019 0.00069 -0.00058 0.00100 -0.00031 0.00089 -0.00007 -0.00031 -0.00000 0.00022 0.00000 -0.00078 0.00119 0.00003 -0.00047 -0.00190 0.00025 0.00188 -0.00207 -0.00013 -0.00019 0.00253 -0.00085 -0.00182 -0.00076 0.00019 0.00106 -0.00137 0.00188 -0.00006 -0.00130 0.00662 0.00725 0.00665 -0.00231 -0.00418 -0.00202 -0.00389 -0.00186 -0.00373 -0.00926 -0.00915 0.00492 0.00450 0.00651 0.00610 -0.00238 -0.00292 -0.00281 -0.00335 0.00356 0.00432 0.00263 0.00339 0.00549 0.00664 0.00589 0.00704 -0.00002 -0.00003 -0.00001 0.00004 -0.00014 -0.00018 -0.00000 0.00001 0.00007 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00008 0.00006 0.00012 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00004 0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00010 -0.00005 -0.00001 0.00005 0.00015 -0.00001 0.00005 -0.00005 -0.00000 0.00012 0.00004 -0.00001 -0.00004 -0.00005 0.00025 0.00022 0.00022 0.00001 -0.00009 0.00001 -0.00009 0.00001 -0.00009 -0.00014 -0.00019 0.00012 0.00007 0.00017 0.00013 -0.00014 -0.00008 -0.00017 -0.00011 0.00011 0.00012 0.00011 0.00012 0.00001 0.00003 0.00002 0.00003 2.64389 2.72628 2.70151 2.73476 3.18371 2.72364 1.82526 1.86660 1.99500 1.82705 1.82791 1.83670 1.83424 1.95529 1.94186 1.95117 2.88278 2.85482 2.86287 1.82804 1.83873 1.82740 1.88909 1.91291 1.96948 1.86955 1.93744 1.88282 2.04540 2.00383 1.96207 1.94027 1.89649 1.84012 1.89390 1.89528 1.84267 1.91239 1.93812 1.83737 1.94649 1.95619 1.84533 1.75960 1.76771 1.84067 1.94282 2.95817 3.08545 3.12621 2.97285 3.01792 3.14775 3.03538 3.12040 3.10909 3.10418 1.19284 -0.86845 -2.91988 3.13751 0.89657 1.01339 -1.22754 -1.02993 3.01232 2.18836 0.17814 -1.64681 0.36959 0.61750 2.63390 2.11465 0.18400 -2.17013 2.18240 1.65474 -2.57895 -2.62864 -0.57914 0.15898 -1.77195 -1.84749 2.50477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000236 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.608411e-09 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3991 1.4427 1.4296 1.4472 1.6848 1.4414 0.9659 0.9878 1.0557 0.9668 0.9673 0.9719 0.9706 1.0347 1.0276 1.0325 1.5255 1.5107 1.5149 0.9674 0.973 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2357 109.6007 112.8448 107.1168 111.0072 107.8777 117.1952 114.8075 112.4197 111.1668 108.6615 105.4317 108.5141 108.5907 105.578 109.5721 111.0458 105.2735 111.5243 112.0793 105.73 100.8235 101.2853 105.4632 111.3127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 9 8 1 1 10 9 8 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.4823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7837 179.1162 170.3344 172.914 180.3461 173.912 178.7859 178.1398 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 68.3306 -49.7711 -167.3095 179.7654 51.3749 58.0625 -70.328 -59.0113 172.5982 125.3922 10.2175 -94.3619 21.1718 35.3702 150.904 121.1685 10.5468 -124.3295 125.0488 94.8035 -147.7698 -150.6162 -33.1895 9.1082 -101.5268 -105.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195880218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.0957,-1.0485,-.8634;-1.2385,-1.7804,-1.165;-.3663,.333,-1.1362;.2333,-1.1754,.482;1.044,-1.4973,-1.6608;-1.5553,1.1244,-.3206;2.265,-.8922,-1.499;3.9079,-.9139,1.5123;-1.8775,4.3167,.9548;-1.9492,-.7468,2.1068;3.2311,-.4486,-1.3318;3.2358,.4284,-1.744;-2.2975,1.4728,.2314;-1.9801,2.3215,.7314;3.341,-.315,-.3077;-2.5219,.7273,.9163;-1.5498,3.5515,1.4424;-2.0096,3.5858,2.29;3.4174,-.1623,1.1572;2.5155,-.2884,1.4786;-2.8059,-.3839,1.8491;-3.2199,-1.0875,1.3338;.844,-1.5625,-2.6022; 0.000000 1.390171 0.000000 1.433948 2.286436 0.000000 1.390849 2.290197 2.292010 0.000000 1.461600 2.352894 2.369419 2.313536 0.000000 2.673285 3.041508 1.644743 3.021946 3.927556 0.000000 2.449752 3.629726 2.925151 2.851677 1.372201 4.477702 0.000000 4.657380 5.865552 5.180589 3.825258 4.313990 6.112368 3.430362 0.000000 5.938570 6.486650 4.746207 5.902708 7.012810 3.452805 7.093268 7.819250 0.000000 3.514053 3.504016 3.766799 2.754442 4.870057 3.090154 5.548152 5.889561 5.193423 0.000000 3.412763 4.666781 3.686544 3.578364 2.447654 5.138728 1.076143 2.960312 7.350850 6.224811 0.000000 3.749091 5.023279 3.654270 4.067194 2.918698 5.046288 1.657276 3.585694 6.967675 6.564604 0.969099 0.000000 3.521814 3.695158 2.626567 3.671530 4.854612 0.988397 5.422483 6.770776 2.964436 2.926599 6.058082 5.967400 0.000000 4.177511 4.579515 3.169661 4.146028 5.426915 1.649396 5.772658 6.763592 2.010289 3.362645 6.251977 6.075952 1.034963 0.000000 3.557787 4.884083 3.853659 3.319846 2.916258 5.103522 1.705918 1.998058 7.090812 5.831128 1.038655 1.620793 5.939614 6.028692 0.000000 3.493850 3.502430 3.002455 3.376338 4.930088 1.619244 5.600920 6.662647 3.647053 1.979460 6.287560 6.349593 1.036913 1.693928 6.079289 0.000000 5.347059 5.943413 4.290529 5.142446 6.468969 2.999883 6.553658 7.051983 0.964715 4.367668 6.823023 6.542806 2.519261 1.484411 6.475499 3.032842 0.000000 5.923152 6.428622 5.002024 5.564889 7.125384 3.616689 7.258179 7.474557 1.527876 4.336878 7.540504 7.331909 2.964026 2.007070 7.112902 3.212563 0.964952 0.000000 4.148557 5.448754 4.452177 3.408947 3.918692 5.344877 2.985984 0.965200 6.938180 5.481256 2.512322 2.966298 6.015848 5.956826 1.474762 6.010394 6.208560 6.692094 0.000000 3.589006 4.827738 3.940564 2.643507 3.671781 4.669520 3.048445 1.526844 6.385873 4.531892 2.904467 3.379017 5.274601 5.251665 1.967931 5.169401 5.592141 6.012002 0.965782 0.000000 3.891545 3.673050 3.921402 3.425178 5.327336 2.923447 6.097643 6.743078 4.874193 0.965414 6.824006 7.076145 2.514485 3.041474 6.514607 1.478344 4.151007 4.072708 6.265574 5.335083 0.000000 3.819625 3.263404 4.032544 3.557789 5.226520 3.224918 6.176274 7.132158 5.581305 1.525900 7.009180 7.310707 2.936126 3.677113 6.807066 1.988655 4.931651 4.921205 6.703837 5.792581 0.965362 0.000000 2.042229 2.539687 2.684563 3.167823 0.964632 4.263993 1.919763 5.170796 7.390847 5.535537 2.924493 3.228093 5.206841 5.845895 3.613293 5.380721 6.945637 7.653876 4.766131 4.590170 5.875763 5.677405 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:.6656,-1.1313,-.2006;.1173,-2.4082,-.1604;-.0748,-.3582,-1.1547;.5675,-.5106,1.0402;2.0753,-1.1742,-.5842;-1.6805,-.0797,-.9329;2.7892,-.0058,-.6749;3.2191,2.0639,2.0268;-3.7456,2.6325,-1.4818;-1.9762,-.7096,2.0779;3.3568,.9083,-.6952;3.1118,1.3978,-1.4949;-2.6333,.0032,-.6835;-2.8944,1.0045,-.6655;3.0638,1.4767,.1233;-2.7177,-.397,.2694;-3.2933,2.4343,-.653;-3.9666,2.553,.0279;2.5934,2.2179,1.3083;1.7857,1.77,1.5907;-2.7728,-1.0017,1.6173;-2.6513,-1.9529,1.5061;2.2363,-1.7068,-1.3721; 0.9118252 0.4832212 0.3979324 -24.65498 -24.64539 -24.64407 -19.18562 -19.18487 -19.15937 -19.15899 -19.15889 -19.13676 -6.85832 -1.20811 -1.16415 -1.16044 -1.09056 -1.08923 -1.04979 -1.04701 -1.04273 -1.02199 -0.59734 -0.58673 -0.58599 -0.58181 -0.57427 -0.55844 -0.55799 -0.55739 -0.53620 -0.51022 -0.50385 -0.45486 -0.44995 -0.43341 -0.42797 -0.42442 -0.41897 -0.41088 -0.40171 -0.39628 -0.39119 -0.37500 -0.37023 -0.35955 -0.35531 -0.35152 -0.33643 -0.01092 0.00918 0.01925 0.02416 0.04974 0.06596 0.07648 0.08939 0.10373 0.11107 0.12058 0.12617 0.13013 0.13462 0.14423 0.14643 0.15272 0.15607 0.16345 0.16839 0.17209 0.17878 0.18332 0.19107 0.19837 0.20437 0.21305 0.21983 0.22048 0.22916 0.23938 0.24252 0.25234 0.26121 0.26449 0.27022 0.27681 0.28763 0.29012 0.29510 0.29884 0.31018 0.31729 0.33432 0.33673 0.34457 0.35262 0.36226 0.37194 0.38451 0.38941 0.41911 0.45075 0.45448 0.47495 0.47903 0.48638 0.49512 0.50529 0.51193 0.51581 0.51718 0.52434 0.53632 0.54450 0.56077 0.57253 0.60730 0.61497 0.61783 0.64505 0.65984 0.66319 0.75748 0.88784 0.90233 0.90640 0.91299 0.92521 0.94713 0.96392 0.97245 0.98812 0.99756 0.99963 1.00443 1.01373 1.02331 1.02952 1.04760 1.07223 1.09451 1.10793 1.14265 1.15767 1.19304 1.20539 1.23398 1.24198 1.26162 1.27134 1.27879 1.29320 1.31140 1.31896 1.33676 1.35938 1.36588 1.39408 1.40050 1.41000 1.42418 1.42915 1.43314 1.44634 1.46188 1.46966 1.47537 1.49156 1.51490 1.55194 1.58079 1.60326 1.61585 1.62273 1.63366 1.64297 1.65958 1.67091 1.69906 1.71707 1.73290 1.81426 1.82609 1.84784 1.88146 1.92813 1.95060 1.95672 1.96366 1.98107 1.99996 2.01443 2.01739 2.02624 2.05299 2.07651 2.13188 2.14015 2.21898 2.25592 2.27642 2.32835 2.34214 2.35633 2.38437 2.48712 2.55604 2.57021 2.58723 2.60989 2.61708 2.62969 2.64167 2.66837 2.73226 2.77486 2.80015 2.81881 2.82914 3.09534 3.10090 3.12510 3.13506 3.15725 3.15943 3.17924 3.19281 3.25490 3.26349 3.27019 3.28066 3.28369 3.28723 3.29547 3.30130 3.47422 3.49265 3.49819 3.63975 3.67924 3.70458 3.77065 3.77621 3.79741 3.80754 3.81598 3.82728 3.82968 3.84237 3.85898 3.86147 3.87065 3.88223 3.88942 3.91511 3.92385 3.97176 3.99868 4.09285 4.24545 4.25402 4.38291 4.65001 4.65696 4.93892 4.94424 4.95823 5.00075 5.09745 5.11018 5.25733 5.32955 5.36042 5.37703 5.52606 5.57573 5.57822 5.58146 5.67900 5.72592 5.79837 5.85663 6.28806 6.30156 6.37468 6.41028 6.41993 6.46911 6.52953 6.58729 6.62260 14.55469 49.83547 49.84170 49.87104 49.88423 49.89695 49.93305 66.82995 66.83728 66.84331 1-A. -2.5703 7.4344 -0.2277 7.8694 -1.2372 -49.6253 -41.2940 -5.3127 0.6232 -2.3591 29.4817 -18.9065 -10.5752 -5.3127 0.6232 -2.3591 -77.4187 18.9210 6.3425 -42.6793 103.5291 -20.9551 24.4733 20.1189 -6.6557 36.3347 -1281.9694 -874.9838 -307.4019 -247.9786 149.6271 -80.7263 -45.8071 40.3948 2.5090 -166.1239 -232.8004 -128.8661 -33.2531 4.2861 11.2358 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; 0.000000 1.399096 0.000000 1.442704 2.302638 0.000000 1.429581 2.311516 2.310660 0.000000 1.447153 2.371466 2.381710 2.325544 0.000000 2.672413 3.092922 1.684821 2.898769 3.934718 0.000000 2.433558 3.671876 2.874321 2.816712 1.441383 4.365224 0.000000 4.308327 5.563200 4.477820 3.348526 4.386917 4.873062 3.529473 0.000000 5.920991 6.562072 4.751801 5.765499 6.944611 3.476857 6.804987 5.935828 0.000000 2.924518 3.054204 3.365185 1.973889 4.172131 2.879939 4.764704 4.358448 5.376970 0.000000 3.330133 4.646602 3.547804 3.438640 2.492661 4.877675 1.055674 3.059293 6.836052 5.311803 0.000000 3.794042 5.096468 3.686508 4.111504 2.989367 5.021265 1.646915 3.643453 6.712431 5.924231 0.970637 0.000000 3.495567 3.750596 2.662083 3.460105 4.829336 0.987756 5.252120 5.263366 3.037866 2.849705 5.711243 5.884192 0.000000 4.142328 4.626763 3.182834 3.954694 5.363662 1.636691 5.532907 5.058188 2.079125 3.408471 5.814076 5.914557 1.027580 0.000000 3.304856 4.687435 3.422022 3.049256 2.886763 4.460716 1.663236 2.077243 6.154198 4.742333 1.034700 1.628054 5.184799 5.176156 0.000000 3.415522 3.563554 3.001266 3.056675 4.816461 1.609213 5.321084 5.049108 3.723979 1.953430 5.812978 6.146957 1.032533 1.683124 5.228355 0.000000 5.308737 6.003938 4.283324 4.982594 6.358820 3.004358 6.215346 5.108770 0.967287 4.550654 6.249005 6.242043 2.552912 1.525541 5.496369 3.063488 0.000000 5.914433 6.555413 5.030493 5.400831 7.015817 3.668990 6.882395 5.359819 1.537662 4.685779 6.892524 6.965596 3.050766 2.084693 6.062677 3.312818 0.967357 0.000000 3.583563 4.896125 3.581023 2.820874 3.734449 4.047354 2.905272 0.966837 5.295382 3.989931 2.536320 3.028175 4.529814 4.357534 1.510674 4.443426 4.513277 4.908866 0.000000 2.877286 4.094877 3.057295 1.914309 3.287968 3.450662 2.835483 1.546481 5.196352 3.043547 2.822860 3.433729 3.914827 3.912958 1.944463 3.689082 4.358157 4.729635 0.973011 0.000000 3.665289 3.670569 3.827256 2.865007 5.003200 2.902093 5.583444 4.961537 4.984475 0.971942 6.096608 6.635668 2.542316 3.058343 5.473582 1.514905 4.196483 4.206278 4.588096 3.703323 0.000000 4.030321 3.688219 4.311539 3.404777 5.383596 3.425557 6.155356 5.831684 5.667584 1.543042 6.772724 7.328745 3.047363 3.718308 6.236021 2.072426 4.957062 4.954557 5.459950 4.539783 0.967019 0.000000 2.023213 2.566306 2.691298 3.184337 0.965888 4.324113 2.003981 5.273120 7.376410 4.904688 3.018077 3.288578 5.262266 5.848750 3.599464 5.364217 6.886522 7.610467 4.576596 4.187121 5.679165 5.975573 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:1.0609,-1.0145,-.2654;.8499,-2.3941,-.3627;.2462,-.3619,-1.2614;.6167,-.5502,1.0116;2.453,-.6473,-.412;-1.4236,-.4106,-1.0428;2.7179,.7668,-.3241;.8435,2.6384,2.0085;-3.8543,2.0196,-1.5666;-1.0985,-1.2506,1.6926;2.8322,1.8036,-.1612;2.8317,2.2549,-1.0205;-2.3623,-.4967,-.7477;-2.7897,.4378,-.7378;1.989,2.0945,.3632;-2.3174,-.8667,.2152;-3.3901,1.8402,-.7372;-4.058,1.94,-.0445;.6976,2.2671,1.1278;.4449,1.3386,1.2716;-2.0611,-1.3654,1.6225;-2.2128,-2.318,1.6909;2.8531,-1.0285,-1.2042; 0.9240824 0.5989902 0.4672056 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= 303 303 303 303 303 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= 2.19D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.01125165e+00 2.92490266e+00 -8.95680473e-02 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 0.006574720 -0.001621700 -0.004692027 -0.008607377 -0.004623655 -0.001913631 -0.000259396 0.007316764 -0.002316136 0.002759811 0.000065957 0.009268596 0.000776101 -0.002160528 -0.000938772 -0.000612616 0.000071439 0.000431610 -0.000719322 0.000112262 0.000508419 0.002534970 -0.001419044 0.001172269 -0.000280592 0.002847694 -0.001876511 0.002866379 -0.000984479 0.001423684 0.001764568 0.000845223 0.000504091 0.000428471 0.000721226 -0.000914265 0.000189572 0.000542898 -0.000543418 -0.000523700 -0.001967027 -0.001115369 -0.000642520 -0.000234469 -0.002345837 -0.000103117 0.001289477 -0.001442610 0.001451810 -0.000265289 0.000182089 -0.000617714 0.000098014 0.003247443 0.000495463 0.000779159 0.001102232 -0.003301254 0.000352762 0.000943974 -0.001005925 0.000360282 0.001249283 -0.002063357 -0.002050171 -0.001151936 -0.001104977 -0.000076795 -0.000783175 0.009268596 0.002474673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017112323046 -784.017164291883 -0.000051968836 -784.017164384021 -0.000000092138 -784.017164839541 -0.000000455520 -784.017164847890 -0.000000008349 -784.017164848366 -0.000000000476 -784.017164848527 -0.000000000161 -784.017164849 7 7.814098480503e+02 -3.211723960181e+03 9.632332687610e+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) PT14455.300S Wed Jun 28 12:03:58 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 0.984931 -0.437174 -0.464395 -0.438089 -0.806683 0.391966 0.597689 0.338547 0.343887 0.323296 -0.655431 0.362492 -0.678645 0.564310 0.540792 0.525968 -0.633875 0.340050 -0.618822 0.343145 -0.576897 0.318581 0.334358 1.00000 -24.66009 -24.65767 -24.64816 -19.19622 -19.19295 -19.15668 -19.15318 -19.15285 -19.13927 -6.86800 -1.21047 -1.16893 -1.16364 -1.09758 -1.09602 -1.04375 -1.03983 -1.03819 -1.02507 -0.59918 -0.59643 -0.58992 -0.58343 -0.58111 -0.55770 -0.55563 -0.55388 -0.53725 -0.51117 -0.50835 -0.45525 -0.44956 -0.43699 -0.43108 -0.42786 -0.41743 -0.41367 -0.40270 -0.40172 -0.39709 -0.38158 -0.37530 -0.35752 -0.35188 -0.34901 -0.33941 -0.01030 0.01222 0.02035 0.02697 0.04915 0.06701 0.08032 0.08946 0.10446 0.10970 0.11650 0.12336 0.12936 0.13920 0.14148 0.14903 0.15399 0.16552 0.16734 0.17175 0.17660 0.18426 0.19167 0.19619 0.20354 0.20829 0.21454 0.22006 0.22610 0.23461 0.25043 0.25458 0.25623 0.26233 0.26541 0.26931 0.27740 0.27835 0.28912 0.29880 0.31050 0.31349 0.32073 0.32869 0.33477 0.34131 0.35413 0.36336 0.38462 0.39819 0.40197 0.42894 0.45109 0.47015 0.47464 0.47714 0.48433 0.49505 0.49642 0.50570 0.51289 0.51995 0.52120 0.53688 0.54051 0.55812 0.56664 0.60626 0.61320 0.64006 0.64813 0.65572 0.66589 0.75791 0.88569 0.91386 0.91901 0.93724 0.94386 0.94647 0.96149 0.97689 0.99276 0.99766 1.00780 1.02527 1.03797 1.04315 1.05030 1.06870 1.07855 1.09900 1.10865 1.15148 1.17707 1.19029 1.20853 1.22012 1.23268 1.26650 1.28835 1.29592 1.30882 1.31657 1.33046 1.34625 1.35904 1.36406 1.37717 1.39342 1.40143 1.41068 1.42164 1.44070 1.45110 1.45745 1.46174 1.48230 1.48380 1.51293 1.55053 1.58521 1.59625 1.59741 1.61020 1.61428 1.64430 1.66456 1.68813 1.69759 1.72836 1.75074 1.79375 1.82854 1.84963 1.87123 1.92649 1.93171 1.96267 1.97463 1.99913 2.00020 2.03925 2.05099 2.05365 2.08666 2.13070 2.15775 2.18563 2.20702 2.23969 2.25624 2.29161 2.35790 2.38268 2.39792 2.47453 2.55768 2.56220 2.56745 2.61762 2.64237 2.65648 2.68013 2.71013 2.74161 2.75590 2.78307 2.80635 2.80905 3.09166 3.09967 3.11400 3.12427 3.13488 3.15106 3.18891 3.19699 3.21325 3.25184 3.25327 3.27838 3.28135 3.28738 3.31600 3.32248 3.47604 3.48017 3.50457 3.65286 3.68866 3.70203 3.76752 3.77975 3.79731 3.80243 3.81107 3.82437 3.83363 3.84151 3.84966 3.85367 3.87508 3.87920 3.88936 3.91123 3.91627 3.95673 3.96397 4.08092 4.21049 4.22513 4.35410 4.64046 4.64873 4.94344 4.96072 4.97240 5.00500 5.10133 5.10491 5.25595 5.33577 5.36189 5.36983 5.52438 5.57973 5.59331 5.60922 5.65095 5.68882 5.75054 5.76536 6.29201 6.34737 6.36344 6.40694 6.44566 6.49619 6.57330 6.60076 6.61134 14.52924 49.82680 49.83274 49.86588 49.88003 49.89012 49.93540 66.82513 66.83639 66.84028 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 0.943472 -0.414725 -0.448356 -0.457414 -0.777273 0.379785 0.549329 0.345478 0.346219 0.340626 -0.575455 0.365098 -0.614790 0.555322 0.521977 0.513083 -0.648163 0.341537 -0.664340 0.358503 -0.633786 0.332754 0.341118 1.00000 -1.66457700e+00 2.88638643e+00 -2.86335490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2309 7.3365 -0.7278 8.5002 -8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528 24.8142 -11.4282 -13.3859 4.8469 -3.5032 -4.5528 -116.6451 34.3192 2.0019 -16.2704 72.2834 -58.2514 5.0064 23.3312 16.5414 21.6776 -821.4795 -779.1385 -317.6033 -234.3371 0.8246 99.8205 -34.7727 33.6634 10.5001 -187.9959 -219.4409 -104.8939 -87.3337 -23.4035 1.0199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171648 4.56E-9 1.224E-5 5.6346708,-2.1038233,-3.5308475,-7.911941,-12.952949,5.6854175 C01 [X(B1F3H13O6)] 0.9578614 2.9094363 1.3422791 0.000003693 0.000001934 0.000008943 0.000014102 -0.000019505 0.000010649 -0.000006012 -0.000009556 -0.000004327 0.000012090 0.000001255 0.000011068 0.000023111 0.000003676 0.000008392 0.000000719 -0.000020536 -0.000003246 -0.000008614 -0.000006887 -0.000004728 0.000002329 0.000030266 -0.000002822 -0.000028799 -0.000006472 -0.000016113 0.000013057 -0.000002400 0.000005010 0.000010089 0.000020831 0.000000081 -0.000003192 0.000018560 -0.000003888 -0.000010544 -0.000016289 0.000008157 -0.000011282 -0.000006052 -0.000006575 -0.000001309 0.000026215 0.000001915 0.000001805 -0.000008564 -0.000007640 -0.000027034 -0.000006387 -0.000013846 -0.000020407 0.000001003 -0.000012246 0.000004487 0.000018512 -0.000005171 0.000005766 0.000013859 -0.000003972 0.000001527 -0.000011503 0.000009330 0.000014159 -0.000018768 0.000014010 0.000010260 -0.000003190 0.000007019 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF55 water 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; Optimization basicity/ CONF55 water 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/water/CONF55/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3991 1.4427 1.4296 1.4472 1.6848 1.4414 0.9659 0.9878 1.0557 0.9668 0.9673 0.9719 0.9706 1.0347 1.0276 1.0325 1.5255 1.5107 1.5149 0.9674 0.973 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2357 109.6007 112.8448 107.1168 111.0072 107.8777 117.1952 114.8075 112.4197 111.1668 108.6615 105.4317 108.5141 108.5907 105.578 109.5721 111.0458 105.2735 111.5243 112.0793 105.73 100.8235 101.2853 105.4632 111.3127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 9 8 1 1 10 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.4823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7837 179.1162 170.3344 172.914 180.3461 173.912 178.7859 178.1398 177.8591 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 68.3306 -49.7711 -167.3095 179.7654 51.3749 58.0625 -70.328 -59.0113 172.5982 125.3922 10.2175 -94.3619 21.1718 35.3702 150.904 121.1685 10.5468 -124.3295 125.0488 94.8035 -147.7698 -150.6162 -33.1895 9.1082 -101.5268 -105.8543 143.5107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00151 0.00190 0.00248 0.00264 0.00638 0.00947 0.00978 0.01100 0.01192 0.01241 0.01462 0.01664 0.01937 0.02215 0.02428 0.02526 0.02603 0.02800 0.02884 0.03167 0.03385 0.03495 0.03878 0.04007 0.04158 0.04689 0.04859 0.05378 0.05855 0.06947 0.07268 0.07658 0.07849 0.08413 0.08756 0.08797 0.09363 0.09686 0.10715 0.11360 0.13631 0.17750 0.19701 0.24872 0.26084 0.29248 0.31030 0.34542 0.34969 0.35995 0.38966 0.43226 0.48900 0.49788 0.50902 0.52010 0.52013 0.52133 0.52152 0.52179 0.62802 0.72055 Angle between quadratic step and forces= 72.99 degrees. 1 2 3 0.00149030 0.00000299 0.00000000 0.00000064 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.64391 2.72631 2.70152 2.73472 3.18385 2.72382 1.82526 1.86659 1.99494 1.82706 1.82791 1.83670 1.83424 1.95530 1.94185 1.95120 2.88285 2.85476 2.86276 1.82804 1.83872 1.82740 1.88907 1.91289 1.96951 1.86954 1.93744 1.88282 2.04544 2.00377 1.96209 1.94023 1.89650 1.84013 1.89393 1.89527 1.84268 1.91239 1.93812 1.83737 1.94647 1.95615 1.84534 1.75970 1.76776 1.84068 1.94277 2.95802 3.08546 3.12617 2.97290 3.01792 3.14763 3.03534 3.12040 3.10913 3.10423 1.19259 -0.86867 -2.92010 3.13750 0.89666 1.01338 -1.22745 -1.02994 3.01241 2.18851 0.17833 -1.64693 0.36952 0.61733 2.63377 2.11479 0.18408 -2.16996 2.18251 1.65463 -2.57907 -2.62875 -0.57927 0.15897 -1.77198 -1.84751 2.50473 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00005 -0.00061 -0.00072 0.00000 0.00004 0.00026 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00006 -0.00014 -0.00031 0.00004 0.00046 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00007 0.00036 -0.00004 -0.00008 0.00002 -0.00002 -0.00008 0.00014 0.00005 0.00005 0.00005 0.00001 0.00011 0.00012 0.00002 -0.00020 -0.00042 -0.00000 0.00038 0.00066 0.00003 0.00012 -0.00016 -0.00014 0.00086 0.00016 0.00005 0.00011 -0.00019 0.00264 0.00259 0.00256 0.00081 0.00064 0.00084 0.00068 0.00078 0.00062 -0.00204 -0.00249 -0.00027 -0.00034 -0.00009 -0.00016 0.00013 0.00018 0.00007 0.00012 0.00009 0.00017 0.00030 0.00038 0.00058 0.00069 0.00045 0.00056 -0.00002 -0.00002 -0.00002 0.00005 -0.00061 -0.00072 0.00000 0.00004 0.00026 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00006 -0.00014 -0.00031 0.00004 0.00046 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00007 0.00036 -0.00004 -0.00008 0.00002 -0.00002 -0.00008 0.00014 0.00005 0.00005 0.00005 0.00001 0.00011 0.00012 0.00002 -0.00020 -0.00042 -0.00000 0.00038 0.00066 0.00003 0.00012 -0.00016 -0.00014 0.00086 0.00016 0.00005 0.00011 -0.00019 0.00264 0.00259 0.00256 0.00081 0.00064 0.00084 0.00068 0.00078 0.00062 -0.00204 -0.00249 -0.00027 -0.00034 -0.00009 -0.00016 0.00013 0.00018 0.00007 0.00012 0.00009 0.00017 0.00030 0.00038 0.00058 0.00069 0.00045 0.00056 2.64389 2.72629 2.70150 2.73478 3.18324 2.72310 1.82527 1.86663 1.99520 1.82705 1.82791 1.83670 1.83424 1.95528 1.94190 1.95106 2.88254 2.85480 2.86322 1.82804 1.83873 1.82740 1.88909 1.91289 1.96945 1.86960 1.93741 1.88283 2.04552 2.00413 1.96205 1.94014 1.89653 1.84011 1.89385 1.89541 1.84273 1.91245 1.93816 1.83738 1.94658 1.95627 1.84535 1.75950 1.76734 1.84068 1.94315 2.95868 3.08549 3.12628 2.97274 3.01778 3.14849 3.03550 3.12045 3.10923 3.10403 1.19523 -0.86608 -2.91754 3.13831 0.89730 1.01423 -1.22678 -1.02916 3.01302 2.18647 0.17584 -1.64719 0.36918 0.61724 2.63361 2.11492 0.18426 -2.16989 2.18263 1.65472 -2.57890 -2.62845 -0.57889 0.15955 -1.77129 -1.84706 2.50529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004553 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.788418e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 683.0732550713 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) -0.0212941652 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.399096 0.000000 1.442704 2.302638 0.000000 1.429581 2.311516 2.310660 0.000000 1.447153 2.371466 2.381710 2.325544 0.000000 2.672413 3.092922 1.684821 2.898769 3.934718 0.000000 2.433558 3.671876 2.874321 2.816712 1.441383 4.365224 0.000000 4.308327 5.563200 4.477820 3.348526 4.386917 4.873062 3.529473 0.000000 5.920991 6.562072 4.751801 5.765499 6.944611 3.476857 6.804987 5.935828 0.000000 2.924518 3.054204 3.365185 1.973889 4.172131 2.879939 4.764704 4.358448 5.376970 0.000000 3.330133 4.646602 3.547804 3.438640 2.492661 4.877675 1.055674 3.059293 6.836052 5.311803 0.000000 3.794042 5.096468 3.686508 4.111504 2.989367 5.021265 1.646915 3.643453 6.712431 5.924231 0.970637 0.000000 3.495567 3.750596 2.662083 3.460105 4.829336 0.987756 5.252120 5.263366 3.037866 2.849705 5.711243 5.884192 0.000000 4.142328 4.626763 3.182834 3.954694 5.363662 1.636691 5.532907 5.058188 2.079125 3.408471 5.814076 5.914557 1.027580 0.000000 3.304856 4.687435 3.422022 3.049256 2.886763 4.460716 1.663236 2.077243 6.154198 4.742333 1.034700 1.628054 5.184799 5.176156 0.000000 3.415522 3.563554 3.001266 3.056675 4.816461 1.609213 5.321084 5.049108 3.723979 1.953430 5.812978 6.146957 1.032533 1.683124 5.228355 0.000000 5.308737 6.003938 4.283324 4.982594 6.358820 3.004358 6.215346 5.108770 0.967287 4.550654 6.249005 6.242043 2.552912 1.525541 5.496369 3.063488 0.000000 5.914433 6.555413 5.030493 5.400831 7.015817 3.668990 6.882395 5.359819 1.537662 4.685779 6.892524 6.965596 3.050766 2.084693 6.062677 3.312818 0.967357 0.000000 3.583563 4.896125 3.581023 2.820874 3.734449 4.047354 2.905272 0.966837 5.295382 3.989931 2.536320 3.028175 4.529814 4.357534 1.510674 4.443426 4.513277 4.908866 0.000000 2.877286 4.094877 3.057295 1.914309 3.287968 3.450662 2.835483 1.546481 5.196352 3.043547 2.822860 3.433729 3.914827 3.912958 1.944463 3.689082 4.358157 4.729635 0.973011 0.000000 3.665289 3.670569 3.827256 2.865007 5.003200 2.902093 5.583444 4.961537 4.984475 0.971942 6.096608 6.635668 2.542316 3.058343 5.473582 1.514905 4.196483 4.206278 4.588096 3.703323 0.000000 4.030321 3.688219 4.311539 3.404777 5.383596 3.425557 6.155356 5.831684 5.667584 1.543042 6.772724 7.328745 3.047363 3.718308 6.236021 2.072426 4.957062 4.954557 5.459950 4.539783 0.967019 0.000000 2.023213 2.566306 2.691298 3.184337 0.965888 4.324113 2.003981 5.273120 7.376410 4.904688 3.018077 3.288578 5.262266 5.848750 3.599464 5.364217 6.886522 7.610467 4.576596 4.187121 5.679165 5.975573 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:1.0609,-1.0145,-.2654;.8499,-2.3941,-.3627;.2462,-.3619,-1.2614;.6167,-.5502,1.0116;2.453,-.6473,-.412;-1.4236,-.4106,-1.0428;2.7179,.7668,-.3241;.8435,2.6384,2.0085;-3.8543,2.0196,-1.5666;-1.0985,-1.2506,1.6926;2.8322,1.8036,-.1612;2.8317,2.2549,-1.0205;-2.3623,-.4967,-.7477;-2.7897,.4378,-.7378;1.989,2.0945,.3632;-2.3174,-.8667,.2152;-3.3901,1.8402,-.7372;-4.058,1.94,-.0445;.6976,2.2671,1.1278;.4449,1.3386,1.2716;-2.0611,-1.3654,1.6225;-2.2128,-2.318,1.6909;2.8531,-1.0285,-1.2042; 0.9240824 0.5989902 0.4672056 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= 2.19D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017164848518 -784.017164849 1 7.814098524011e+02 -3.211723968105e+03 9.632332723349e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.87D+01 7.95D-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= 1.49D+00 1.55D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 3.34D-02 1.89D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.30D-05 7.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.49D-07 4.08D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-10 9.32D-07. 7 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.31D-13 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.023 -1.768 81.139 -3.271 -0.565 76.044 73.326 -1.164 77.023 -3.127 -0.410 73.816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3488.400S Wed Jun 28 12:11:18 2023 -24.66009 -24.65767 -24.64816 -19.19622 -19.19295 -19.15668 -19.15318 -19.15285 -19.13926 -6.86800 -1.21047 -1.16893 -1.16364 -1.09758 -1.09602 -1.04375 -1.03983 -1.03819 -1.02507 -0.59918 -0.59643 -0.58992 -0.58343 -0.58111 -0.55770 -0.55563 -0.55388 -0.53725 -0.51117 -0.50835 -0.45525 -0.44956 -0.43699 -0.43108 -0.42786 -0.41743 -0.41367 -0.40270 -0.40172 -0.39709 -0.38158 -0.37530 -0.35752 -0.35188 -0.34901 -0.33941 -0.01030 0.01222 0.02035 0.02697 0.04915 0.06701 0.08032 0.08946 0.10446 0.10970 0.11650 0.12336 0.12936 0.13920 0.14148 0.14903 0.15399 0.16552 0.16734 0.17175 0.17660 0.18426 0.19167 0.19619 0.20354 0.20829 0.21454 0.22006 0.22610 0.23461 0.25043 0.25458 0.25623 0.26233 0.26541 0.26931 0.27740 0.27835 0.28912 0.29880 0.31050 0.31349 0.32073 0.32869 0.33477 0.34131 0.35413 0.36336 0.38462 0.39819 0.40197 0.42894 0.45109 0.47015 0.47464 0.47714 0.48433 0.49505 0.49642 0.50570 0.51289 0.51995 0.52120 0.53688 0.54051 0.55812 0.56664 0.60626 0.61320 0.64006 0.64813 0.65572 0.66589 0.75791 0.88569 0.91386 0.91901 0.93724 0.94386 0.94647 0.96149 0.97689 0.99276 0.99766 1.00780 1.02527 1.03797 1.04315 1.05030 1.06870 1.07855 1.09900 1.10865 1.15148 1.17707 1.19029 1.20853 1.22012 1.23268 1.26650 1.28835 1.29592 1.30882 1.31657 1.33046 1.34625 1.35904 1.36406 1.37717 1.39342 1.40143 1.41068 1.42164 1.44070 1.45110 1.45745 1.46174 1.48230 1.48380 1.51293 1.55053 1.58521 1.59625 1.59741 1.61020 1.61428 1.64430 1.66456 1.68813 1.69759 1.72836 1.75074 1.79375 1.82854 1.84963 1.87123 1.92649 1.93172 1.96267 1.97463 1.99913 2.00020 2.03925 2.05099 2.05365 2.08666 2.13070 2.15775 2.18563 2.20702 2.23969 2.25624 2.29161 2.35790 2.38268 2.39792 2.47453 2.55768 2.56220 2.56745 2.61762 2.64237 2.65648 2.68013 2.71013 2.74161 2.75590 2.78307 2.80635 2.80905 3.09166 3.09967 3.11400 3.12427 3.13488 3.15106 3.18891 3.19699 3.21325 3.25184 3.25327 3.27838 3.28135 3.28738 3.31600 3.32248 3.47604 3.48017 3.50457 3.65286 3.68866 3.70203 3.76752 3.77975 3.79731 3.80243 3.81107 3.82437 3.83363 3.84151 3.84966 3.85367 3.87508 3.87920 3.88936 3.91123 3.91627 3.95673 3.96397 4.08092 4.21049 4.22513 4.35410 4.64046 4.64873 4.94344 4.96072 4.97240 5.00500 5.10133 5.10491 5.25595 5.33577 5.36188 5.36983 5.52438 5.57973 5.59331 5.60922 5.65095 5.68882 5.75054 5.76536 6.29201 6.34737 6.36344 6.40694 6.44566 6.49619 6.57330 6.60076 6.61134 14.52924 49.82680 49.83274 49.86588 49.88003 49.89012 49.93540 66.82513 66.83639 66.84028 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 0.943473 -0.414725 -0.448356 -0.457414 -0.777273 0.379785 0.549329 0.345478 0.346219 0.340626 -0.575455 0.365098 -0.614790 0.555323 0.521976 0.513083 -0.648163 0.341537 -0.664341 0.358504 -0.633786 0.332754 0.341118 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 0.943473 -0.414725 -0.448356 -0.457414 -0.436155 0.860949 0.833400 0.039593 0.039641 0.039594 1.00000 -1.66457609e+00 2.88638651e+00 -2.86334883e-01 7.80229859e+01 -1.76813413e+00 8.11385752e+01 -3.27111905e+00 -5.65023616e-01 7.60444761e+01 -19.0406 -11.9119 -0.0009 -0.0005 0.0010 19.8089 27.9185 35.8433 51.0217 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171648 3.1E-9 1.223E-5 0.1724222 0.190848 -783.8263168 -783.8253726 -783.892802 5.6346734,-2.1038247,-3.5308487,-7.9119444,-12.9529504,5.6854187 C01 [X(B1F3H13O6)] 0.9578621 2.9094355 1.3422792 2.4169689 -0.0057761 -0.0704746 -0.1548448 2.3032844 0.1088985 -0.0965045 0.0526043 2.269009 -1.1511494 -0.3248029 -0.1328074 -0.2677023 -0.7678203 -0.1092214 -0.1186347 -0.097515 -0.6388916 -0.7655691 0.2552018 0.1150154 0.2998936 -1.3630396 -0.0302808 0.1005288 -0.0065739 -0.705752 -0.766816 -0.0253468 -0.0645231 -0.0371986 -0.6225821 -0.0057427 -0.0872981 0.0020584 -1.3585501 -1.6160411 -0.081174 0.1852522 -0.0639656 -1.0197313 -0.2335909 0.2053093 -0.1915088 -0.9337245 0.6542454 -0.2431709 -0.2317331 -0.2008256 0.5200866 0.1803002 -0.2685106 0.2371233 0.7141903 1.4327761 0.5705794 0.3532454 0.6142616 0.7447004 0.2226901 0.384059 0.2111863 0.4573709 0.4082706 -0.0135719 0.0342452 0.0067771 0.3943603 0.0632358 -0.0013804 0.0432208 0.3779679 0.423259 0.0469922 -0.0021833 0.0354812 0.3642833 -0.0144344 0.0123031 -0.0530739 0.3988384 0.5607776 -0.0586299 -0.1319551 -0.0302421 0.3480666 -0.0069874 -0.0885699 -0.0192521 0.5137014 -1.1468961 -0.2696029 0.0133239 -0.2759398 -0.7371245 -0.3143932 -0.0127523 -0.2922939 -1.1790737 0.4659452 0.0297857 -0.0557332 0.0091263 0.4234245 -0.0370159 -0.0460224 -0.0493995 0.4220149 -0.70722 -0.1637971 0.0619791 -0.1468469 -1.4954962 0.0049043 0.0797708 -0.0144647 -1.0416042 0.5236014 0.3578241 0.1953421 0.3220775 1.3314586 0.4658349 0.1922143 0.5027167 0.6002653 0.4989718 -0.1255014 -0.3494302 -0.1279665 0.4588832 0.3291534 -0.3323247 0.3363379 1.4942452 0.4178269 0.1051451 -0.0765975 0.1029535 1.2115575 -0.6163989 -0.0772204 -0.6586922 0.815284 -0.7909704 -0.2452039 -0.119832 -0.2060901 -0.9996595 -0.134409 -0.1102874 -0.1525633 -0.7813989 0.4243556 0.0253883 0.0426827 0.0270494 0.3617538 -0.0461254 0.0236153 -0.0094854 0.4008005 -0.8617344 0.0393897 0.1328944 0.0187178 -0.7396242 -0.2477703 0.1149866 -0.2422971 -1.1059129 0.5876177 0.0873392 0.0906027 0.0834508 0.4593114 0.1144487 0.0961051 0.0994666 0.4167312 -0.7785434 0.0281938 0.0705779 0.0160547 -0.9641922 0.3019482 0.075373 0.3225162 -0.942715 0.4138353 0.0120949 -0.0109835 -0.0296767 0.3414284 -0.0284805 -0.0255947 -0.0372658 0.4254695 0.3564882 -0.0013565 -0.0489082 0.0054558 0.446671 0.0334366 -0.0191653 0.017155 0.3817343 77.1351103|3.1912233|78.3495223|-1.2682991|2.6970711|79.7214045 0.000003704 0.000001873 0.000008852 0.000014140 -0.000019473 0.000010669 -0.000006020 -0.000009557 -0.000004310 0.000012098 0.000001255 0.000011086 0.000023024 0.000003696 0.000008397 0.000000773 -0.000020562 -0.000003287 -0.000008457 -0.000006815 -0.000004679 0.000002374 0.000030236 -0.000002768 -0.000028799 -0.000006465 -0.000016118 0.000013046 -0.000002396 0.000005022 0.000009928 0.000020946 0.000000130 -0.000003211 0.000018462 -0.000003811 -0.000010628 -0.000016270 0.000008112 -0.000011239 -0.000005980 -0.000006530 -0.000001224 0.000026124 0.000001699 0.000001806 -0.000008633 -0.000007579 -0.000027040 -0.000006410 -0.000013852 -0.000020409 0.000001000 -0.000012245 0.000004480 0.000018613 -0.000005161 0.000005703 0.000013805 -0.000003987 0.000001534 -0.000011493 0.000009306 0.000014163 -0.000018764 0.000014007 0.000010253 -0.000003194 0.000007046 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; 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 scrf=(smd,Solvent=Water) 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF55 water 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 46 683.0732550713 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) -0.0212941652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399096 0.000000 1.442704 2.302638 0.000000 1.429581 2.311516 2.310660 0.000000 1.447153 2.371466 2.381710 2.325544 0.000000 2.672413 3.092922 1.684821 2.898769 3.934718 0.000000 2.433558 3.671876 2.874321 2.816712 1.441383 4.365224 0.000000 4.308327 5.563200 4.477820 3.348526 4.386917 4.873062 3.529473 0.000000 5.920991 6.562072 4.751801 5.765499 6.944611 3.476857 6.804987 5.935828 0.000000 2.924518 3.054204 3.365185 1.973889 4.172131 2.879939 4.764704 4.358448 5.376970 0.000000 3.330133 4.646602 3.547804 3.438640 2.492661 4.877675 1.055674 3.059293 6.836052 5.311803 0.000000 3.794042 5.096468 3.686508 4.111504 2.989367 5.021265 1.646915 3.643453 6.712431 5.924231 0.970637 0.000000 3.495567 3.750596 2.662083 3.460105 4.829336 0.987756 5.252120 5.263366 3.037866 2.849705 5.711243 5.884192 0.000000 4.142328 4.626763 3.182834 3.954694 5.363662 1.636691 5.532907 5.058188 2.079125 3.408471 5.814076 5.914557 1.027580 0.000000 3.304856 4.687435 3.422022 3.049256 2.886763 4.460716 1.663236 2.077243 6.154198 4.742333 1.034700 1.628054 5.184799 5.176156 0.000000 3.415522 3.563554 3.001266 3.056675 4.816461 1.609213 5.321084 5.049108 3.723979 1.953430 5.812978 6.146957 1.032533 1.683124 5.228355 0.000000 5.308737 6.003938 4.283324 4.982594 6.358820 3.004358 6.215346 5.108770 0.967287 4.550654 6.249005 6.242043 2.552912 1.525541 5.496369 3.063488 0.000000 5.914433 6.555413 5.030493 5.400831 7.015817 3.668990 6.882395 5.359819 1.537662 4.685779 6.892524 6.965596 3.050766 2.084693 6.062677 3.312818 0.967357 0.000000 3.583563 4.896125 3.581023 2.820874 3.734449 4.047354 2.905272 0.966837 5.295382 3.989931 2.536320 3.028175 4.529814 4.357534 1.510674 4.443426 4.513277 4.908866 0.000000 2.877286 4.094877 3.057295 1.914309 3.287968 3.450662 2.835483 1.546481 5.196352 3.043547 2.822860 3.433729 3.914827 3.912958 1.944463 3.689082 4.358157 4.729635 0.973011 0.000000 3.665289 3.670569 3.827256 2.865007 5.003200 2.902093 5.583444 4.961537 4.984475 0.971942 6.096608 6.635668 2.542316 3.058343 5.473582 1.514905 4.196483 4.206278 4.588096 3.703323 0.000000 4.030321 3.688219 4.311539 3.404777 5.383596 3.425557 6.155356 5.831684 5.667584 1.543042 6.772724 7.328745 3.047363 3.718308 6.236021 2.072426 4.957062 4.954557 5.459950 4.539783 0.967019 0.000000 2.023213 2.566306 2.691298 3.184337 0.965888 4.324113 2.003981 5.273120 7.376410 4.904688 3.018077 3.288578 5.262266 5.848750 3.599464 5.364217 6.886522 7.610467 4.576596 4.187121 5.679165 5.975573 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:1.0609,-1.0145,-.2654;.8499,-2.3941,-.3627;.2462,-.3619,-1.2614;.6167,-.5502,1.0116;2.453,-.6473,-.412;-1.4236,-.4106,-1.0428;2.7179,.7668,-.3241;.8435,2.6384,2.0085;-3.8543,2.0196,-1.5666;-1.0985,-1.2506,1.6926;2.8322,1.8036,-.1612;2.8317,2.2549,-1.0205;-2.3623,-.4967,-.7477;-2.7897,.4378,-.7378;1.989,2.0945,.3632;-2.3174,-.8667,.2152;-3.3901,1.8402,-.7372;-4.058,1.94,-.0445;.6976,2.2671,1.1278;.4449,1.3386,1.2716;-2.0611,-1.3654,1.6225;-2.2128,-2.318,1.6909;2.8531,-1.0285,-1.2042; 0.9240824 0.5989902 0.4672056 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= 2.19D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017164848504 -784.017164849 1 7.814098452507e+02 -3.211723963791e+03 9.632332751713e+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. PT66.600S Wed Jun 28 12:11:27 2023 -24.66009 -24.65767 -24.64816 -19.19622 -19.19295 -19.15668 -19.15318 -19.15285 -19.13927 -6.86800 -1.21047 -1.16893 -1.16364 -1.09758 -1.09602 -1.04375 -1.03983 -1.03819 -1.02507 -0.59918 -0.59643 -0.58992 -0.58343 -0.58111 -0.55770 -0.55563 -0.55388 -0.53725 -0.51117 -0.50835 -0.45525 -0.44956 -0.43699 -0.43108 -0.42786 -0.41743 -0.41367 -0.40270 -0.40172 -0.39709 -0.38158 -0.37530 -0.35752 -0.35188 -0.34901 -0.33941 -0.01030 0.01222 0.02035 0.02697 0.04915 0.06701 0.08032 0.08946 0.10446 0.10970 0.11650 0.12336 0.12936 0.13920 0.14148 0.14903 0.15399 0.16552 0.16734 0.17175 0.17660 0.18426 0.19167 0.19619 0.20354 0.20829 0.21454 0.22006 0.22610 0.23461 0.25043 0.25458 0.25623 0.26233 0.26541 0.26931 0.27740 0.27835 0.28912 0.29880 0.31050 0.31349 0.32073 0.32869 0.33477 0.34131 0.35413 0.36336 0.38462 0.39819 0.40197 0.42894 0.45109 0.47015 0.47464 0.47714 0.48433 0.49505 0.49642 0.50570 0.51289 0.51995 0.52120 0.53688 0.54051 0.55812 0.56664 0.60626 0.61320 0.64006 0.64813 0.65572 0.66589 0.75791 0.88569 0.91386 0.91901 0.93724 0.94386 0.94647 0.96149 0.97689 0.99276 0.99766 1.00780 1.02527 1.03797 1.04315 1.05030 1.06870 1.07855 1.09900 1.10865 1.15148 1.17707 1.19029 1.20853 1.22012 1.23268 1.26650 1.28835 1.29592 1.30882 1.31657 1.33046 1.34625 1.35904 1.36406 1.37717 1.39342 1.40143 1.41068 1.42164 1.44070 1.45110 1.45745 1.46174 1.48230 1.48380 1.51293 1.55053 1.58521 1.59625 1.59741 1.61020 1.61428 1.64430 1.66456 1.68813 1.69759 1.72836 1.75074 1.79375 1.82854 1.84963 1.87123 1.92649 1.93171 1.96267 1.97463 1.99913 2.00020 2.03925 2.05099 2.05365 2.08666 2.13070 2.15775 2.18563 2.20702 2.23969 2.25624 2.29161 2.35790 2.38268 2.39792 2.47453 2.55768 2.56220 2.56745 2.61762 2.64237 2.65648 2.68013 2.71013 2.74161 2.75590 2.78307 2.80635 2.80905 3.09166 3.09967 3.11400 3.12427 3.13488 3.15106 3.18891 3.19699 3.21325 3.25183 3.25327 3.27838 3.28135 3.28738 3.31600 3.32248 3.47604 3.48017 3.50457 3.65286 3.68866 3.70203 3.76752 3.77975 3.79731 3.80243 3.81107 3.82437 3.83363 3.84151 3.84966 3.85367 3.87508 3.87920 3.88936 3.91123 3.91627 3.95673 3.96397 4.08092 4.21049 4.22513 4.35410 4.64046 4.64873 4.94344 4.96072 4.97240 5.00500 5.10133 5.10491 5.25595 5.33577 5.36189 5.36983 5.52438 5.57973 5.59331 5.60922 5.65095 5.68882 5.75054 5.76536 6.29201 6.34737 6.36344 6.40694 6.44566 6.49619 6.57330 6.60076 6.61134 14.52924 49.82680 49.83274 49.86588 49.88003 49.89012 49.93540 66.82513 66.83639 66.84028 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 0.943472 -0.414725 -0.448356 -0.457414 -0.777273 0.379785 0.549329 0.345478 0.346219 0.340626 -0.575456 0.365098 -0.614790 0.555322 0.521977 0.513083 -0.648163 0.341537 -0.664340 0.358503 -0.633786 0.332754 0.341118 1.00000 -4.2309 7.3365 -0.7278 8.5002 -8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528 24.8141 -11.4282 -13.3859 4.8469 -3.5032 -4.5528 -116.6452 34.3192 2.0018 -16.2704 72.2834 -58.2514 5.0064 23.3311 16.5414 21.6776 -821.4795 -779.1385 -317.6034 -234.3371 0.8246 99.8205 -34.7727 33.6634 10.5001 -187.9959 -219.4409 -104.8939 -87.3337 -23.4035 1.0199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF55 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171648 RMSD=4.269e-09 Dipole=0.9578611,2.909437,1.3422792 Quadrupole=5.6346703,-2.103823,-3.5308473,-7.9119388,-12.9529473,5.6854169 PG=C01 [X(B1F3H13O6)] 0 -0.122466613 -1.1397130429 -1.0660639675 0 -1.285827931 -1.834215456 -1.4149572921 0 -0.3389515169 0.2628289377 -1.3256861922 0 0.1149347158 -1.2761457679 0.3370501693 0 1.0501564906 -1.6215395403 -1.7639543334 0 -1.4527555995 1.0639755321 -0.3478173248 0 2.2731737563 -0.9311253649 -1.4396978951 0 2.7472791276 0.0657501669 1.9127105421 0 -1.3742085138 4.24848716 1.0454700047 0 -1.4351194047 -1.1046879522 1.547079665 0 3.1315554555 -0.4319724674 -1.0812633094 0 3.3306297229 0.3092457748 -1.6754870528 0 -2.0956824395 1.385702968 0.3295288371 0 -1.6957780881 2.2096492304 0.7954796615 0 2.8624880899 -0.0498790073 -0.1581097752 0 -2.190060232 0.6151460495 1.0103069533 0 -1.070499755 3.4305572106 1.4630763644 0 -1.3369643818 3.5035809918 2.3901384454 0 2.2451633557 0.3845253521 1.1504538056 0 1.4202343912 -0.1314155251 1.1435023157 0 -2.1703322334 -0.5929007218 1.9241842021 0 -2.9570143842 -1.1411662222 1.799040175 0 0.9176652187 -1.6661077976 -2.7196732235 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 scrf=(smd,Solvent=Water) 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF55 water 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 46 683.0732550713 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) -0.0212941652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399096 0.000000 1.442704 2.302638 0.000000 1.429581 2.311516 2.310660 0.000000 1.447153 2.371466 2.381710 2.325544 0.000000 2.672413 3.092922 1.684821 2.898769 3.934718 0.000000 2.433558 3.671876 2.874321 2.816712 1.441383 4.365224 0.000000 4.308327 5.563200 4.477820 3.348526 4.386917 4.873062 3.529473 0.000000 5.920991 6.562072 4.751801 5.765499 6.944611 3.476857 6.804987 5.935828 0.000000 2.924518 3.054204 3.365185 1.973889 4.172131 2.879939 4.764704 4.358448 5.376970 0.000000 3.330133 4.646602 3.547804 3.438640 2.492661 4.877675 1.055674 3.059293 6.836052 5.311803 0.000000 3.794042 5.096468 3.686508 4.111504 2.989367 5.021265 1.646915 3.643453 6.712431 5.924231 0.970637 0.000000 3.495567 3.750596 2.662083 3.460105 4.829336 0.987756 5.252120 5.263366 3.037866 2.849705 5.711243 5.884192 0.000000 4.142328 4.626763 3.182834 3.954694 5.363662 1.636691 5.532907 5.058188 2.079125 3.408471 5.814076 5.914557 1.027580 0.000000 3.304856 4.687435 3.422022 3.049256 2.886763 4.460716 1.663236 2.077243 6.154198 4.742333 1.034700 1.628054 5.184799 5.176156 0.000000 3.415522 3.563554 3.001266 3.056675 4.816461 1.609213 5.321084 5.049108 3.723979 1.953430 5.812978 6.146957 1.032533 1.683124 5.228355 0.000000 5.308737 6.003938 4.283324 4.982594 6.358820 3.004358 6.215346 5.108770 0.967287 4.550654 6.249005 6.242043 2.552912 1.525541 5.496369 3.063488 0.000000 5.914433 6.555413 5.030493 5.400831 7.015817 3.668990 6.882395 5.359819 1.537662 4.685779 6.892524 6.965596 3.050766 2.084693 6.062677 3.312818 0.967357 0.000000 3.583563 4.896125 3.581023 2.820874 3.734449 4.047354 2.905272 0.966837 5.295382 3.989931 2.536320 3.028175 4.529814 4.357534 1.510674 4.443426 4.513277 4.908866 0.000000 2.877286 4.094877 3.057295 1.914309 3.287968 3.450662 2.835483 1.546481 5.196352 3.043547 2.822860 3.433729 3.914827 3.912958 1.944463 3.689082 4.358157 4.729635 0.973011 0.000000 3.665289 3.670569 3.827256 2.865007 5.003200 2.902093 5.583444 4.961537 4.984475 0.971942 6.096608 6.635668 2.542316 3.058343 5.473582 1.514905 4.196483 4.206278 4.588096 3.703323 0.000000 4.030321 3.688219 4.311539 3.404777 5.383596 3.425557 6.155356 5.831684 5.667584 1.543042 6.772724 7.328745 3.047363 3.718308 6.236021 2.072426 4.957062 4.954557 5.459950 4.539783 0.967019 0.000000 2.023213 2.566306 2.691298 3.184337 0.965888 4.324113 2.003981 5.273120 7.376410 4.904688 3.018077 3.288578 5.262266 5.848750 3.599464 5.364217 6.886522 7.610467 4.576596 4.187121 5.679165 5.975573 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:1.0609,-1.0145,-.2654;.8499,-2.3941,-.3627;.2462,-.3619,-1.2614;.6167,-.5502,1.0116;2.453,-.6473,-.412;-1.4236,-.4106,-1.0428;2.7179,.7668,-.3241;.8435,2.6384,2.0085;-3.8543,2.0196,-1.5666;-1.0985,-1.2506,1.6926;2.8322,1.8036,-.1612;2.8317,2.2549,-1.0205;-2.3623,-.4967,-.7477;-2.7897,.4378,-.7378;1.989,2.0945,.3632;-2.3174,-.8667,.2152;-3.3901,1.8402,-.7372;-4.058,1.94,-.0445;.6976,2.2671,1.1278;.4449,1.3386,1.2716;-2.0611,-1.3654,1.6225;-2.2128,-2.318,1.6909;2.8531,-1.0285,-1.2042; 0.9240824 0.5989902 0.4672056 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= 2.19D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017164848504 -784.017164849 1 7.814098452507e+02 -3.211723963791e+03 9.632332751713e+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. PT1047.400S Wed Jun 28 12:13:56 2023 -24.66009 -24.65767 -24.64816 -19.19622 -19.19295 -19.15668 -19.15318 -19.15285 -19.13927 -6.86800 -1.21047 -1.16893 -1.16364 -1.09758 -1.09602 -1.04375 -1.03983 -1.03819 -1.02507 -0.59918 -0.59643 -0.58992 -0.58343 -0.58111 -0.55770 -0.55563 -0.55388 -0.53725 -0.51117 -0.50835 -0.45525 -0.44956 -0.43699 -0.43108 -0.42786 -0.41743 -0.41367 -0.40270 -0.40172 -0.39709 -0.38158 -0.37530 -0.35752 -0.35188 -0.34901 -0.33941 -0.01030 0.01222 0.02035 0.02697 0.04915 0.06701 0.08032 0.08946 0.10446 0.10970 0.11650 0.12336 0.12936 0.13920 0.14148 0.14903 0.15399 0.16552 0.16734 0.17175 0.17660 0.18426 0.19167 0.19619 0.20354 0.20829 0.21454 0.22006 0.22610 0.23461 0.25043 0.25458 0.25623 0.26233 0.26541 0.26931 0.27740 0.27835 0.28912 0.29880 0.31050 0.31349 0.32073 0.32869 0.33477 0.34131 0.35413 0.36336 0.38462 0.39819 0.40197 0.42894 0.45109 0.47015 0.47464 0.47714 0.48433 0.49505 0.49642 0.50570 0.51289 0.51995 0.52120 0.53688 0.54051 0.55812 0.56664 0.60626 0.61320 0.64006 0.64813 0.65572 0.66589 0.75791 0.88569 0.91386 0.91901 0.93724 0.94386 0.94647 0.96149 0.97689 0.99276 0.99766 1.00780 1.02527 1.03797 1.04315 1.05030 1.06870 1.07855 1.09900 1.10865 1.15148 1.17707 1.19029 1.20853 1.22012 1.23268 1.26650 1.28835 1.29592 1.30882 1.31657 1.33046 1.34625 1.35904 1.36406 1.37717 1.39342 1.40143 1.41068 1.42164 1.44070 1.45110 1.45745 1.46174 1.48230 1.48380 1.51293 1.55053 1.58521 1.59625 1.59741 1.61020 1.61428 1.64430 1.66456 1.68813 1.69759 1.72836 1.75074 1.79375 1.82854 1.84963 1.87123 1.92649 1.93171 1.96267 1.97463 1.99913 2.00020 2.03925 2.05099 2.05365 2.08666 2.13070 2.15775 2.18563 2.20702 2.23969 2.25624 2.29161 2.35790 2.38268 2.39792 2.47453 2.55768 2.56220 2.56745 2.61762 2.64237 2.65648 2.68013 2.71013 2.74161 2.75590 2.78307 2.80635 2.80905 3.09166 3.09967 3.11400 3.12427 3.13488 3.15106 3.18891 3.19699 3.21325 3.25183 3.25327 3.27838 3.28135 3.28738 3.31600 3.32248 3.47604 3.48017 3.50457 3.65286 3.68866 3.70203 3.76752 3.77975 3.79731 3.80243 3.81107 3.82437 3.83363 3.84151 3.84966 3.85367 3.87508 3.87920 3.88936 3.91123 3.91627 3.95673 3.96397 4.08092 4.21049 4.22513 4.35410 4.64046 4.64873 4.94344 4.96072 4.97240 5.00500 5.10133 5.10491 5.25595 5.33577 5.36189 5.36983 5.52438 5.57973 5.59331 5.60922 5.65095 5.68882 5.75054 5.76536 6.29201 6.34737 6.36344 6.40694 6.44566 6.49619 6.57330 6.60076 6.61134 14.52924 49.82680 49.83274 49.86588 49.88003 49.89012 49.93540 66.82513 66.83639 66.84028 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 0.943472 -0.414725 -0.448356 -0.457414 -0.777273 0.379785 0.549329 0.345478 0.346219 0.340626 -0.575456 0.365098 -0.614790 0.555322 0.521977 0.513083 -0.648163 0.341537 -0.664340 0.358503 -0.633786 0.332754 0.341118 1.00000 -4.2309 7.3365 -0.7278 8.5002 -8.1777 -44.4201 -46.3778 4.8469 -3.5032 -4.5528 24.8141 -11.4282 -13.3859 4.8469 -3.5032 -4.5528 -116.6452 34.3192 2.0018 -16.2704 72.2834 -58.2514 5.0064 23.3311 16.5414 21.6776 -821.4795 -779.1385 -317.6034 -234.3371 0.8246 99.8205 -34.7727 33.6634 10.5001 -187.9959 -219.4409 -104.8939 -87.3337 -23.4035 1.0199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF55 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171648 RMSD=4.269e-09 Dipole=0.9578611,2.909437,1.3422792 Quadrupole=5.6346703,-2.103823,-3.5308473,-7.9119388,-12.9529473,5.6854169 PG=C01 [X(B1F3H13O6)] 0 -0.122466613 -1.1397130429 -1.0660639675 0 -1.285827931 -1.834215456 -1.4149572921 0 -0.3389515169 0.2628289377 -1.3256861922 0 0.1149347158 -1.2761457679 0.3370501693 0 1.0501564906 -1.6215395403 -1.7639543334 0 -1.4527555995 1.0639755321 -0.3478173248 0 2.2731737563 -0.9311253649 -1.4396978951 0 2.7472791276 0.0657501669 1.9127105421 0 -1.3742085138 4.24848716 1.0454700047 0 -1.4351194047 -1.1046879522 1.547079665 0 3.1315554555 -0.4319724674 -1.0812633094 0 3.3306297229 0.3092457748 -1.6754870528 0 -2.0956824395 1.385702968 0.3295288371 0 -1.6957780881 2.2096492304 0.7954796615 0 2.8624880899 -0.0498790073 -0.1581097752 0 -2.190060232 0.6151460495 1.0103069533 0 -1.070499755 3.4305572106 1.4630763644 0 -1.3369643818 3.5035809918 2.3901384454 0 2.2451633557 0.3845253521 1.1504538056 0 1.4202343912 -0.1314155251 1.1435023157 0 -2.1703322334 -0.5929007218 1.9241842021 0 -2.9570143842 -1.1411662222 1.799040175 0 0.9176652187 -1.6661077976 -2.7196732235 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 scrf=(smd,Solvent=Water) 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:-.1225,-1.1397,-1.0661;-1.2858,-1.8342,-1.415;-.339,.2628,-1.3257;.1149,-1.2761,.3371;1.0502,-1.6215,-1.764;-1.4528,1.064,-.3478;2.2732,-.9311,-1.4397;2.7473,.0658,1.9127;-1.3742,4.2485,1.0455;-1.4351,-1.1047,1.5471;3.1316,-.432,-1.0813;3.3306,.3092,-1.6755;-2.0957,1.3857,.3295;-1.6958,2.2096,.7955;2.8625,-.0499,-.1581;-2.1901,.6151,1.0103;-1.0705,3.4306,1.4631;-1.337,3.5036,2.3901;2.2452,.3845,1.1505;1.4202,-.1314,1.1435;-2.1703,-.5929,1.9242;-2.957,-1.1412,1.799;.9177,-1.6661,-2.7197; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF55 water 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 46 683.0732550713 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) -0.0212941652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399096 0.000000 1.442704 2.302638 0.000000 1.429581 2.311516 2.310660 0.000000 1.447153 2.371466 2.381710 2.325544 0.000000 2.672413 3.092922 1.684821 2.898769 3.934718 0.000000 2.433558 3.671876 2.874321 2.816712 1.441383 4.365224 0.000000 4.308327 5.563200 4.477820 3.348526 4.386917 4.873062 3.529473 0.000000 5.920991 6.562072 4.751801 5.765499 6.944611 3.476857 6.804987 5.935828 0.000000 2.924518 3.054204 3.365185 1.973889 4.172131 2.879939 4.764704 4.358448 5.376970 0.000000 3.330133 4.646602 3.547804 3.438640 2.492661 4.877675 1.055674 3.059293 6.836052 5.311803 0.000000 3.794042 5.096468 3.686508 4.111504 2.989367 5.021265 1.646915 3.643453 6.712431 5.924231 0.970637 0.000000 3.495567 3.750596 2.662083 3.460105 4.829336 0.987756 5.252120 5.263366 3.037866 2.849705 5.711243 5.884192 0.000000 4.142328 4.626763 3.182834 3.954694 5.363662 1.636691 5.532907 5.058188 2.079125 3.408471 5.814076 5.914557 1.027580 0.000000 3.304856 4.687435 3.422022 3.049256 2.886763 4.460716 1.663236 2.077243 6.154198 4.742333 1.034700 1.628054 5.184799 5.176156 0.000000 3.415522 3.563554 3.001266 3.056675 4.816461 1.609213 5.321084 5.049108 3.723979 1.953430 5.812978 6.146957 1.032533 1.683124 5.228355 0.000000 5.308737 6.003938 4.283324 4.982594 6.358820 3.004358 6.215346 5.108770 0.967287 4.550654 6.249005 6.242043 2.552912 1.525541 5.496369 3.063488 0.000000 5.914433 6.555413 5.030493 5.400831 7.015817 3.668990 6.882395 5.359819 1.537662 4.685779 6.892524 6.965596 3.050766 2.084693 6.062677 3.312818 0.967357 0.000000 3.583563 4.896125 3.581023 2.820874 3.734449 4.047354 2.905272 0.966837 5.295382 3.989931 2.536320 3.028175 4.529814 4.357534 1.510674 4.443426 4.513277 4.908866 0.000000 2.877286 4.094877 3.057295 1.914309 3.287968 3.450662 2.835483 1.546481 5.196352 3.043547 2.822860 3.433729 3.914827 3.912958 1.944463 3.689082 4.358157 4.729635 0.973011 0.000000 3.665289 3.670569 3.827256 2.865007 5.003200 2.902093 5.583444 4.961537 4.984475 0.971942 6.096608 6.635668 2.542316 3.058343 5.473582 1.514905 4.196483 4.206278 4.588096 3.703323 0.000000 4.030321 3.688219 4.311539 3.404777 5.383596 3.425557 6.155356 5.831684 5.667584 1.543042 6.772724 7.328745 3.047363 3.718308 6.236021 2.072426 4.957062 4.954557 5.459950 4.539783 0.967019 0.000000 2.023213 2.566306 2.691298 3.184337 0.965888 4.324113 2.003981 5.273120 7.376410 4.904688 3.018077 3.288578 5.262266 5.848750 3.599464 5.364217 6.886522 7.610467 4.576596 4.187121 5.679165 5.975573 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:1.0609,-1.0145,-.2654;.8499,-2.3941,-.3627;.2462,-.3619,-1.2614;.6167,-.5502,1.0116;2.453,-.6473,-.412;-1.4236,-.4106,-1.0428;2.7179,.7668,-.3241;.8435,2.6384,2.0085;-3.8543,2.0196,-1.5666;-1.0985,-1.2506,1.6926;2.8322,1.8036,-.1612;2.8317,2.2549,-1.0205;-2.3623,-.4967,-.7477;-2.7897,.4378,-.7378;1.989,2.0945,.3632;-2.3174,-.8667,.2152;-3.3901,1.8402,-.7372;-4.058,1.94,-.0445;.6976,2.2671,1.1278;.4449,1.3386,1.2716;-2.0611,-1.3654,1.6225;-2.2128,-2.318,1.6909;2.8531,-1.0285,-1.2042; 0.9240824 0.5989902 0.4672056 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= 5.65D-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= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022107102944 -784.055587015281 -0.033479912337 -784.055736507698 -0.000149492417 -784.055887969688 -0.000151461990 -784.055895493302 -0.000007523614 -784.055896284835 -0.000000791533 -784.055896305579 -0.000000020745 -784.055896313479 -0.000000007900 -784.055896313499 -0.000000000019 -784.055896313 9 7.812974132906e+02 -3.211904806646e+03 9.634878185211e+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. PT1022.400S Wed Jun 28 12:16:05 2023 -24.65815 -24.65581 -24.64615 -19.19568 -19.19229 -19.15637 -19.15292 -19.15263 -19.13753 -6.85787 -1.20672 -1.16608 -1.16047 -1.09644 -1.09486 -1.04269 -1.03864 -1.03703 -1.02250 -0.59695 -0.59499 -0.58838 -0.58189 -0.57938 -0.55635 -0.55446 -0.55250 -0.53420 -0.50819 -0.50540 -0.45481 -0.44864 -0.43629 -0.43029 -0.42687 -0.41674 -0.41349 -0.40268 -0.40108 -0.39647 -0.38078 -0.37424 -0.35782 -0.35208 -0.34920 -0.33885 -0.01107 0.01170 0.01964 0.02591 0.04818 0.06478 0.07790 0.08655 0.10262 0.10763 0.11270 0.12141 0.12698 0.13508 0.13899 0.14672 0.15182 0.16273 0.16509 0.16972 0.17335 0.17838 0.18887 0.19251 0.19514 0.20583 0.20924 0.21585 0.21866 0.22856 0.23618 0.24839 0.24949 0.25593 0.25746 0.26262 0.26813 0.27486 0.27965 0.29413 0.29928 0.30155 0.30975 0.31396 0.31963 0.33220 0.34213 0.35631 0.36999 0.37485 0.38852 0.39396 0.41169 0.41845 0.43103 0.44398 0.46288 0.47219 0.47705 0.48031 0.48778 0.49059 0.49546 0.50648 0.51082 0.51529 0.52321 0.53405 0.54932 0.56123 0.56967 0.57393 0.59654 0.60674 0.62028 0.62311 0.63153 0.64715 0.65546 0.65944 0.67796 0.68729 0.69881 0.71019 0.72590 0.74696 0.76728 0.78846 0.79058 0.79614 0.81105 0.81575 0.82125 0.84241 0.84614 0.85288 0.85945 0.87226 0.88734 0.90033 0.90661 0.91432 0.92828 0.95335 0.95862 0.96526 0.98143 0.98835 0.99748 1.00232 1.01785 1.02605 1.03444 1.04137 1.04720 1.06056 1.06951 1.07361 1.08775 1.09295 1.10524 1.11401 1.12405 1.13710 1.15242 1.15379 1.16930 1.18340 1.18605 1.18881 1.20078 1.20517 1.21370 1.23125 1.23624 1.25491 1.27083 1.27976 1.29129 1.29638 1.29924 1.31079 1.32008 1.33051 1.33421 1.34571 1.35688 1.36776 1.38629 1.39265 1.39599 1.41634 1.43096 1.43476 1.45390 1.45774 1.46388 1.49350 1.49463 1.49801 1.50728 1.51971 1.53660 1.54983 1.55846 1.56842 1.57076 1.59329 1.60653 1.61560 1.62793 1.64416 1.66117 1.66408 1.68923 1.69497 1.70843 1.71292 1.73064 1.74601 1.76067 1.78968 1.80129 1.82387 1.85769 1.87997 1.90542 1.92601 1.95145 1.97575 1.97944 2.00821 2.04588 2.10824 2.13352 2.17905 2.20496 2.23075 2.24371 2.25986 2.28225 2.33228 2.36438 2.46067 2.52878 2.54548 2.57854 2.65755 2.66185 2.70198 2.71037 2.72716 2.74730 2.77504 2.77823 2.78687 2.79614 2.80582 2.85324 2.90577 2.91088 2.93911 2.97790 3.00116 3.04313 3.10690 3.12798 3.13905 3.15792 3.16208 3.20244 3.22037 3.24152 3.28058 3.28285 3.30159 3.30656 3.32653 3.33488 3.35308 3.36940 3.39530 3.40434 3.42115 3.42881 3.43666 3.45353 3.46790 3.47845 3.48447 3.50385 3.52541 3.53678 3.57332 3.61523 3.66221 3.71943 3.72730 3.75156 3.78267 3.88225 3.89246 3.89858 3.95542 3.97927 4.01040 4.01833 4.02550 4.07451 4.08432 4.10128 4.11350 4.13491 4.15767 4.16288 4.21810 4.22669 4.28039 4.30019 4.31715 4.34101 4.36974 4.40357 4.53559 4.54388 4.57491 4.60265 4.63811 4.65342 4.65870 4.66543 4.69139 4.69773 4.71758 4.73918 4.74481 4.75193 4.78656 4.80660 4.82841 4.85414 4.86056 4.87881 4.88756 4.89666 4.92258 4.94061 4.95464 4.98460 4.99561 5.01529 5.03120 5.06377 5.07004 5.08083 5.09361 5.10486 5.12908 5.13373 5.14859 5.15417 5.16581 5.17564 5.19417 5.22034 5.22811 5.26057 5.26921 5.27508 5.28229 5.29623 5.30632 5.36109 5.38468 5.39685 5.40152 5.40468 5.42262 5.43929 5.44482 5.47672 5.49830 5.52184 5.57193 5.57443 5.57901 5.60347 5.60856 5.62455 5.63389 5.65665 5.68671 5.71635 5.71902 5.73384 5.74206 5.75947 5.81724 5.83560 5.89917 5.90834 5.93801 6.13976 6.39532 6.46532 6.47521 6.50154 6.56459 6.60180 6.64221 6.64642 6.65788 6.65910 6.67899 6.69331 6.70755 6.71079 6.71979 6.75851 6.78293 6.79646 6.81908 6.86144 6.87857 6.93129 6.93968 6.96765 6.97635 7.00335 7.00399 7.01584 7.03224 7.07354 7.07790 7.09055 7.13469 7.15817 7.21109 7.31640 7.36274 7.38281 7.43956 7.45690 7.65606 8.03115 8.07247 14.35388 14.36399 14.37737 14.38214 14.38617 14.38871 14.39456 14.39567 14.40562 14.41137 14.41669 14.42043 14.43286 14.44269 14.46646 14.47560 14.49013 14.53618 14.64120 14.65807 14.66336 14.66835 14.81187 14.82621 14.90918 14.92570 14.96536 15.04357 15.04790 15.05096 16.02605 19.33496 19.34310 19.34771 19.37029 19.38997 19.40120 19.41253 19.43670 19.45541 19.50207 19.53682 19.55463 19.57056 19.62854 19.63938 49.93886 49.95920 49.98522 50.02675 50.03276 50.16100 66.97643 67.05361 67.06970 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 1.246687 -0.437089 -0.489956 -0.464195 -1.045533 0.418755 0.709385 0.305472 0.314688 0.375775 -0.694342 0.311773 -0.770842 0.664844 0.647691 0.644685 -0.636548 0.310056 -0.729447 0.409148 -0.691842 0.298095 0.302739 1.00000 -4.2129 7.4349 -0.7006 8.5742 -7.9701 -43.9437 -46.1472 5.0642 -3.4907 -4.5044 24.7168 -11.2567 -13.4602 5.0642 -3.4907 -4.5044 -113.6589 35.5429 1.7540 -15.7949 71.3921 -56.5674 4.3634 22.9762 16.2469 21.3655 -823.0722 -774.7021 -317.0512 -224.1714 -0.4670 100.0607 -33.7553 32.6871 10.3357 -187.8051 -217.6382 -105.6076 -85.7840 -22.7907 1.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF55 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558963 RMSD=7.568e-09 Dipole=0.9925005,2.9240315,1.3581466 Quadrupole=5.8364924,-2.2261159,-3.6103765,-7.8358602,-12.9120697,5.6494122 PG=C01 [X(B1F3H13O6)] 0 -0.122466613 -1.1397130429 -1.0660639675 0 -1.285827931 -1.834215456 -1.4149572921 0 -0.3389515169 0.2628289377 -1.3256861922 0 0.1149347158 -1.2761457679 0.3370501693 0 1.0501564906 -1.6215395403 -1.7639543334 0 -1.4527555995 1.0639755321 -0.3478173248 0 2.2731737563 -0.9311253649 -1.4396978951 0 2.7472791276 0.0657501669 1.9127105421 0 -1.3742085138 4.24848716 1.0454700047 0 -1.4351194047 -1.1046879522 1.547079665 0 3.1315554555 -0.4319724674 -1.0812633094 0 3.3306297229 0.3092457748 -1.6754870528 0 -2.0956824395 1.385702968 0.3295288371 0 -1.6957780881 2.2096492304 0.7954796615 0 2.8624880899 -0.0498790073 -0.1581097752 0 -2.190060232 0.6151460495 1.0103069533 0 -1.070499755 3.4305572106 1.4630763644 0 -1.3369643818 3.5035809918 2.3901384454 0 2.2451633557 0.3845253521 1.1504538056 0 1.4202343912 -0.1314155251 1.1435023157 0 -2.1703322334 -0.5929007218 1.9241842021 0 -2.9570143842 -1.1411662222 1.799040175 0 0.9176652187 -1.6661077976 -2.7196732235