Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF18 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:.7792,.9696,-.3222;-.0818,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6251;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2185;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3342;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7538; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141331/Gau-481.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141331/" 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/ CONF18 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 2 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 1.4334 1.3912 1.3926 1.4619 1.6606 1.3847 0.9665 0.988 1.0711 0.9656 0.9653 0.9654 0.9693 1.0396 1.0381 1.0402 1.4775 1.4715 1.4691 0.9654 0.9653 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 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 22 108.0779 108.4332 110.1965 110.7279 111.3419 108.0288 115.979 118.3851 113.186 109.4385 108.1735 107.9886 107.7742 106.8178 106.956 108.7131 108.2307 104.5916 106.8237 108.6415 104.7691 106.9967 107.095 104.7798 108.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 13 11 13 2 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 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0197 178.6371 177.6804 179.1811 174.1938 179.2775 179.1084 180.0356 180.3671 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -61.2804 58.8018 176.8499 -59.6204 70.3922 -179.5354 -49.5228 58.6765 -171.311 65.393 -48.8806 -135.2519 -19.0678 93.241 -150.5749 98.7397 -13.4472 -144.94 102.873 -137.1839 -25.0731 -22.3247 89.7861 16.9148 -95.5888 -97.9371 149.5593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 667.8391889100 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= 2.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 81 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00196 0.00225 0.00275 0.00440 0.01017 0.01339 0.01939 0.02191 0.02359 0.02476 0.02827 0.03133 0.03794 0.03976 0.04036 0.04350 0.04674 0.05049 0.05269 0.05590 0.06618 0.06925 0.07559 0.08415 0.08770 0.09050 0.09802 0.10699 0.11230 0.11596 0.12433 0.12607 0.13982 0.14129 0.15865 0.16040 0.16538 0.16644 0.19030 0.21406 0.25608 0.30854 0.31079 0.34541 0.38597 0.39834 0.41288 0.42079 0.43259 0.46980 0.48795 0.53602 0.54146 0.54204 0.54561 0.54888 0.55522 0.58253 0.67437 0.76534 0.87966 2.94767 -3.35230328e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.72066 2.67940 2.67124 2.73603 3.26423 2.72223 1.82604 1.86397 1.99496 1.82780 1.82673 1.82928 1.83508 1.95268 1.95612 1.94685 2.85673 2.86563 2.88049 1.84052 1.83790 1.82904 1.87905 1.88498 1.94058 1.90952 1.95217 1.89628 1.98330 2.00512 1.96718 1.93391 1.90370 1.84349 1.89522 1.82119 1.84985 1.88372 1.95011 1.84775 1.78023 1.95654 1.84036 1.76508 1.85858 1.82792 1.92121 2.92683 3.03469 2.99954 2.98803 3.10416 2.85986 3.11714 3.07546 3.17157 3.12189 -1.23579 0.82445 2.90338 -1.12346 1.11429 3.05837 -0.98706 0.94870 -3.09674 0.79305 -1.11788 -2.26770 -0.24965 1.77300 -2.49214 1.80602 -0.12131 -2.46982 1.88603 -2.36481 -0.41251 -0.43243 1.51988 1.13972 -0.82595 -0.79105 -2.75672 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00016 -0.00008 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00004 0.00005 0.00010 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00012 -0.00000 0.00002 0.00000 0.00006 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00009 0.00001 0.00014 0.00004 0.00013 -0.00008 -0.00007 0.00015 0.00000 -0.00002 -0.00027 -0.00012 0.00003 -0.00006 -0.00007 -0.00007 -0.00052 -0.00050 -0.00054 -0.00052 -0.00054 -0.00052 0.00007 0.00004 0.00026 0.00036 0.00025 0.00035 -0.00017 -0.00018 -0.00009 -0.00010 0.00022 0.00025 0.00024 0.00026 0.00041 0.00036 0.00039 0.00034 0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00011 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00013 0.00015 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00004 -0.00004 -0.00016 0.00014 -0.00004 -0.00017 -0.00001 -0.00009 -0.00001 -0.00000 -0.00004 -0.00012 -0.00010 -0.00003 -0.00010 -0.00008 0.00001 -0.00006 0.00004 -0.00002 -0.00010 0.00020 -0.00001 0.00010 0.00003 -0.00025 0.00003 -0.00010 0.00032 0.00007 -0.00006 -0.00015 -0.00017 -0.00021 0.00007 -0.00007 0.00005 -0.00010 0.00006 -0.00009 -0.00024 -0.00012 -0.00007 -0.00012 0.00003 -0.00002 -0.00002 0.00002 -0.00009 -0.00005 0.00034 0.00020 0.00026 0.00012 -0.00013 -0.00004 0.00001 0.00010 -0.00000 -0.00007 0.00002 -0.00002 -0.00022 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00008 0.00026 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00014 -0.00002 -0.00017 0.00005 -0.00012 0.00004 -0.00004 -0.00001 -0.00010 -0.00011 -0.00002 -0.00009 -0.00011 0.00006 -0.00009 -0.00005 -0.00001 0.00004 0.00024 0.00011 0.00002 -0.00004 -0.00010 0.00003 -0.00012 0.00005 -0.00005 -0.00003 -0.00021 -0.00024 -0.00028 -0.00044 -0.00057 -0.00049 -0.00062 -0.00048 -0.00061 -0.00017 -0.00008 0.00019 0.00024 0.00028 0.00033 -0.00019 -0.00016 -0.00018 -0.00015 0.00056 0.00044 0.00051 0.00038 0.00028 0.00031 0.00040 0.00044 2.72066 2.67933 2.67126 2.73601 3.26401 2.72226 1.82604 1.86400 1.99492 1.82778 1.82673 1.82925 1.83507 1.95269 1.95613 1.94681 2.85677 2.86555 2.88075 1.84053 1.83788 1.82902 1.87906 1.88496 1.94059 1.90950 1.95221 1.89626 1.98326 2.00526 1.96716 1.93374 1.90375 1.84338 1.89526 1.82115 1.84984 1.88362 1.95000 1.84773 1.78014 1.95643 1.84042 1.76499 1.85853 1.82791 1.92125 2.92708 3.03480 2.99956 2.98799 3.10407 2.85990 3.11702 3.07551 3.17152 3.12186 -1.23600 0.82421 2.90311 -1.12391 1.11372 3.05788 -0.98768 0.94822 -3.09734 0.79288 -1.11796 -2.26751 -0.24942 1.77328 -2.49181 1.80583 -0.12147 -2.47000 1.88589 -2.36425 -0.41207 -0.43192 1.52026 1.14000 -0.82563 -0.79065 -2.75629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001438 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.521907e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 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 1.4397 1.4179 1.4136 1.4478 1.7274 1.4405 0.9663 0.9864 1.0557 0.9672 0.9667 0.968 0.9711 1.0333 1.0351 1.0302 1.5117 1.5164 1.5243 0.974 0.9726 0.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 22 107.6616 108.0013 111.187 109.4075 111.8509 108.6487 113.6347 114.8851 112.7114 110.8048 109.074 105.6244 108.5881 104.3465 105.9888 107.9291 111.7332 105.8683 101.9997 112.1017 105.4449 101.1315 106.4889 104.7319 110.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 20 1 1 1 10 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8751 171.8612 171.2014 177.8555 163.8579 178.5988 176.211 181.7178 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 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 -70.8054 47.2375 166.3516 -64.3697 63.8441 175.2318 -56.5544 54.3563 -177.4299 45.4383 -64.0497 -129.9298 -14.3042 101.5855 -142.7889 103.4775 -6.9504 -141.5104 108.0617 -135.4939 -23.6351 -24.7764 87.0824 65.3013 -47.3232 -45.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200423981 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:.7792,.9696,-.3222;-.0817,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6252;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2184;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3341;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7539; 0.000000 1.433414 0.000000 1.391242 2.286457 0.000000 1.392622 2.292698 2.290505 0.000000 1.461853 2.374564 2.356458 2.310098 0.000000 2.626323 1.660587 2.966722 2.949025 3.912240 0.000000 2.445225 2.911110 3.635767 2.840557 1.384724 4.464805 0.000000 4.295281 3.902128 5.651638 3.859390 4.376230 4.512614 3.456957 0.000000 4.964887 4.745683 4.182331 5.188824 6.339044 3.549731 7.364010 7.889036 0.000000 3.757431 3.833429 4.154037 2.765479 5.000839 3.079378 5.370578 4.649278 4.426141 0.000000 3.387941 3.625310 4.656936 3.556459 2.455448 5.086255 1.071128 2.964505 8.207796 5.836231 0.000000 4.009671 4.470489 5.193789 4.054731 2.918047 5.936194 1.653626 3.583332 8.922819 6.403736 0.969289 0.000000 3.475138 2.644346 3.608401 3.598678 4.834460 0.987965 5.409601 5.136214 2.970149 2.936730 6.008906 6.846434 0.000000 3.701684 3.070114 3.431184 3.983480 5.091893 1.626995 5.885121 6.059517 2.001840 3.439855 6.608285 7.414406 1.038066 0.000000 3.464913 3.575635 4.830457 3.297615 2.930811 4.802793 1.707588 2.001503 8.029795 5.207461 1.039595 1.623421 5.647452 6.360321 0.000000 3.627073 3.082109 3.840918 3.343986 5.025675 1.630190 5.536638 4.968976 3.190461 1.980937 6.089156 6.859046 1.040204 1.688926 5.601373 0.000000 4.414626 4.049257 3.671480 4.853864 5.737863 2.943419 6.753805 7.413580 0.965315 4.490625 7.599525 8.353136 2.515366 1.477537 7.485438 3.021967 0.000000 3.933407 3.819294 2.968756 4.493076 5.173307 3.083438 6.308985 7.403786 1.527562 4.610848 7.230556 7.924882 2.935970 1.985165 7.219761 3.406413 0.965427 0.000000 4.005393 3.947674 5.366735 3.417473 3.953032 4.720172 2.998399 0.965584 7.946592 4.524591 2.510599 2.964512 5.387964 6.236308 1.471503 5.139351 7.512018 7.399628 0.000000 3.506352 3.562251 4.793220 2.681567 3.740333 4.152194 3.094923 1.529487 7.184690 3.593846 2.928919 3.407106 4.750007 5.568247 1.981795 4.384117 6.824620 6.719842 0.965281 0.000000 4.268492 4.075530 4.557368 3.496911 5.603221 2.945382 6.004809 5.079031 3.982166 0.965365 6.470058 7.117923 2.509270 3.011046 5.837723 1.469140 4.102394 4.418226 5.117320 4.242876 0.000000 4.844518 4.501955 5.321497 4.021122 6.091956 3.390841 6.298314 4.805879 4.774286 1.529447 6.618132 7.276908 2.962695 3.647472 5.873942 1.999116 4.858009 5.252558 4.953373 4.142264 0.965311 0.000000 2.045382 2.694365 2.547579 3.168133 0.966467 4.268427 1.934496 5.071919 6.527045 5.774845 2.931504 3.373818 5.204490 5.350989 3.595469 5.555386 5.842899 5.219607 4.738749 4.612513 6.297959 6.819406 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:-.3948,-.9899,.3208;-.0297,-.5226,-.9842;.5988,-1.858,.7621;-.5008,.1097,1.1687;-1.6973,-1.6521,.2736;1.3939,.3268,-1.0807;-2.792,-.9213,-.1565;-2.6157,2.3969,-1.1097;4.5544,-.6035,.2411;1.3113,2.189,1.3705;-3.6159,-.3244,-.4915;-4.3666,-.486,.1001;2.2633,.7937,-1.0319;2.9737,.0802,-.7794;-3.3472,.6754,-.3973;2.1937,1.4842,-.257;3.9563,-.9648,-.425;3.4706,-1.6603,.036;-2.9118,2.0732,-.2495;-2.1163,2.0646,.2973;2.0737,2.4534,.8405;1.8303,3.3107,.4696;-1.676,-2.5011,-.1876; 1.1101715 0.4998906 0.3986858 -24.65491 -24.64466 -24.64403 -19.18675 -19.18411 -19.15999 -19.15998 -19.15914 -19.13591 -6.85800 -1.20764 -1.16361 -1.15984 -1.09028 -1.08981 -1.05041 -1.04746 -1.04292 -1.02052 -0.59449 -0.58673 -0.58376 -0.58279 -0.57450 -0.55947 -0.55931 -0.55754 -0.53596 -0.50945 -0.50329 -0.45777 -0.44957 -0.43083 -0.42759 -0.42286 -0.41911 -0.41211 -0.40500 -0.39737 -0.39012 -0.37472 -0.36723 -0.35704 -0.35642 -0.35237 -0.33749 -0.01234 0.00928 0.01373 0.03337 0.04904 0.06110 0.08708 0.09009 0.10257 0.10875 0.11713 0.12321 0.13539 0.13733 0.14129 0.14655 0.15038 0.15429 0.16111 0.17071 0.17528 0.18170 0.18694 0.19336 0.19975 0.20297 0.21171 0.21673 0.21977 0.22737 0.23639 0.25154 0.25543 0.27026 0.27367 0.27898 0.28470 0.28642 0.29454 0.29674 0.30850 0.31188 0.32223 0.33207 0.34099 0.35061 0.35855 0.36198 0.38264 0.39256 0.40245 0.41691 0.43317 0.45921 0.47556 0.48380 0.48669 0.49175 0.49928 0.50358 0.51553 0.52227 0.52457 0.53535 0.54895 0.56061 0.59127 0.60618 0.60678 0.61524 0.63337 0.66269 0.67312 0.74828 0.88903 0.90489 0.91678 0.92471 0.93143 0.94120 0.95135 0.97298 0.98244 0.99094 0.99999 1.00549 1.01684 1.02113 1.04884 1.05649 1.06560 1.08468 1.09945 1.15984 1.17244 1.18709 1.19407 1.22564 1.22949 1.24198 1.27694 1.29255 1.29712 1.31361 1.33657 1.35510 1.37548 1.37938 1.38950 1.39991 1.41643 1.42559 1.43810 1.45122 1.46308 1.47527 1.47807 1.49358 1.49667 1.52035 1.54542 1.56262 1.59532 1.60635 1.62322 1.63762 1.64851 1.65902 1.66913 1.68396 1.72809 1.75838 1.80680 1.82311 1.83331 1.86134 1.90615 1.94875 1.95402 1.97400 1.98102 1.99406 2.01774 2.03376 2.03717 2.05463 2.07958 2.12697 2.18647 2.23114 2.25853 2.30325 2.31921 2.34010 2.35892 2.39829 2.49110 2.55658 2.57040 2.58654 2.59037 2.60209 2.61277 2.65597 2.67617 2.74782 2.76444 2.78356 2.81869 2.84012 3.08919 3.10227 3.12656 3.13679 3.16224 3.17377 3.18053 3.19323 3.25519 3.26340 3.26963 3.27757 3.28067 3.29082 3.29319 3.29625 3.48047 3.48385 3.51646 3.63090 3.67856 3.68506 3.77065 3.78817 3.79893 3.81305 3.81702 3.82825 3.83885 3.85590 3.85728 3.86574 3.86904 3.87200 3.88377 3.90379 3.92456 3.97028 3.98813 4.09454 4.24329 4.25358 4.38451 4.65135 4.66107 4.93279 4.94718 4.95849 5.00872 5.09193 5.13538 5.25328 5.32076 5.35523 5.39205 5.52269 5.57811 5.58017 5.58300 5.68342 5.72492 5.79849 5.85120 6.28902 6.33014 6.37886 6.42105 6.43776 6.45930 6.53086 6.58887 6.60988 14.55747 49.83847 49.84123 49.86934 49.88462 49.89687 49.93094 66.82851 66.83377 66.84850 1-A. -1.6427 5.6484 -0.5045 5.9040 -6.6866 -34.8055 -63.9107 4.1704 7.6785 0.1883 28.4477 0.3288 -28.7764 4.1704 7.6785 0.1883 -28.1369 47.8283 0.6271 1.3358 -27.8554 31.3425 -7.8139 12.4039 -10.6721 0.5747 -1116.7035 -537.9120 -245.2173 46.5070 91.6686 84.1243 11.8686 18.1871 -1.3376 -424.3743 -403.4403 -163.7461 -74.1075 37.4465 -26.9359 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; 0.000000 1.439711 0.000000 1.417877 2.306904 0.000000 1.413560 2.308416 2.310951 0.000000 1.447844 2.382380 2.373762 2.324494 0.000000 2.655285 1.727355 3.080509 2.832443 3.940834 0.000000 2.434486 2.935882 3.678670 2.782418 1.440543 4.419733 0.000000 3.949875 3.562128 5.270536 3.385378 4.271021 3.753010 3.462743 0.000000 4.122182 4.395445 3.360814 3.919320 5.471725 3.537030 6.466739 6.477064 0.000000 3.831226 3.982279 4.441055 2.631095 4.893257 3.236838 4.975552 3.389720 3.927998 0.000000 3.322761 3.597854 4.650198 3.402836 2.492571 4.923610 1.055685 3.056315 7.219652 5.186376 0.000000 3.959460 4.454396 5.204399 3.892321 2.984470 5.762784 1.651514 3.679828 7.782792 5.646485 0.971084 0.000000 3.381869 2.677086 3.603437 3.276663 4.752921 0.986369 5.249387 4.208168 3.066832 2.963647 5.723618 6.517597 0.000000 3.325240 2.951559 3.145655 3.273351 4.766729 1.597004 5.506637 4.964408 2.074111 3.203274 6.123049 6.858951 1.035136 0.000000 3.285762 3.433718 4.684831 3.025247 2.890754 4.454421 1.664274 2.082979 6.832622 4.363506 1.033313 1.628022 5.157138 5.645961 0.000000 3.547382 3.059127 3.977688 3.027499 4.865354 1.610622 5.175372 3.672123 3.312297 2.024377 5.528262 6.249467 1.030227 1.670165 4.822706 0.000000 3.595326 3.677575 2.814233 3.678219 4.969506 2.864648 6.001023 6.138216 0.966666 4.051115 6.782729 7.424319 2.539315 1.511714 6.453600 3.047190 0.000000 2.846670 3.200071 1.890527 3.090264 4.139437 2.867960 5.271962 5.891476 1.548518 4.078059 6.125415 6.723973 2.853157 1.961148 5.904798 3.314390 0.973962 0.000000 3.574442 3.553603 4.908549 2.844590 3.763517 3.961309 2.921965 0.967228 6.292187 3.185925 2.542223 3.022868 4.433749 5.029629 1.516427 3.860165 6.024488 5.668853 0.000000 2.856050 2.967636 4.098112 1.956123 3.331443 3.260018 2.861683 1.543524 5.332932 2.421174 2.838056 3.370408 3.684314 4.171826 1.953180 3.109860 5.093074 4.738100 0.972573 0.000000 4.217414 4.033398 4.844130 3.221061 5.353198 2.970461 5.392054 3.324731 4.115829 0.968012 5.548541 6.113609 2.553975 3.023535 4.678944 1.524288 4.142206 4.332122 3.400948 2.752387 0.000000 4.407335 4.102846 5.267722 3.438283 5.373981 3.238259 5.161659 2.569810 4.994662 1.533090 5.143131 5.710184 3.029969 3.697113 4.195729 2.067170 4.923732 5.029915 2.792331 2.382841 0.967886 0.000000 2.027387 2.650112 2.597982 3.184320 0.966298 4.319837 1.999432 4.962327 5.896913 5.733057 2.999976 3.504214 5.191836 5.176298 3.569243 5.463540 5.294137 4.444132 4.558828 4.183283 6.122943 6.150920 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:-.3055,-1.1374,.07;-.0407,-.6368,-1.2536;.7035,-2.0835,.3819;-.2263,-.0517,.9717;-1.6305,-1.7148,.1558;1.3478,.387,-1.3419;-2.7115,-.7836,-.0432;-1.7204,2.4614,-.735;3.6441,-.6449,1.1426;.9994,2.2563,1.2776;-3.423,-.0185,-.1942;-4.091,-.0631,.5092;2.1621,.8736,-1.0718;2.6889,.1928,-.4968;-2.9022,.8688,-.098;1.8461,1.634,-.4527;3.2774,-.9483,.3013;2.4847,-1.4669,.5278;-1.953,2.0345,.1012;-1.1469,1.5731,.3895;1.3548,2.7152,.5029;.595,3.1766,.1201;-1.7369,-2.4903,-.4107; 1.0510586 0.6882745 0.4810842 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. 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= 1.74D-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 -6.46302153e-01 2.22225148e+00 -1.98467540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.007890423 -0.000012861 -0.003303260 -0.003863921 -0.004484954 -0.004343488 -0.004678392 0.008468488 0.000067114 -0.000108233 -0.005150556 0.008095026 0.001317502 0.002000496 -0.001816498 -0.000231268 -0.000243716 0.000249314 -0.001064170 0.000142914 0.000295669 -0.000982533 -0.002064955 -0.000815025 -0.002160843 0.000620540 0.001812998 0.002950831 0.001594634 0.000694136 0.001415751 -0.001552248 0.000067316 0.000874080 0.000044448 -0.000252811 0.000109434 0.000306282 0.000052515 0.000843996 -0.002457516 -0.000114725 0.001186209 0.001592341 -0.001385662 -0.000482575 0.000398017 -0.003143190 -0.000859219 0.000633938 -0.000523490 0.002105471 0.001865822 -0.001163872 0.000366587 -0.001440559 0.000224745 -0.001576364 0.002388176 0.002204670 -0.000959268 0.000037526 0.001376938 -0.000964592 -0.002471704 0.000881422 -0.001128907 -0.000214553 0.000840161 0.008468488 0.002455651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018786791469 -784.018789146228 -0.000002354759 -784.018789152105 -0.000000005878 -784.018789172468 -0.000000020363 -784.018789172873 -0.000000000405 -784.018789172944 -0.000000000071 -784.018789173 6 7.814038158392e+02 -3.247062001149e+03 9.800135798193e+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) PT33267S Wed Jun 28 14:13:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 1.017203 -0.473061 -0.450638 -0.464270 -0.789359 0.396760 0.575312 0.330444 0.334078 0.346246 -0.646838 0.365555 -0.700385 0.556176 0.545941 0.550566 -0.609028 0.334815 -0.602529 0.335425 -0.625787 0.340546 0.332827 1.00000 -24.65701 -24.65495 -24.65450 -19.19709 -19.19448 -19.15721 -19.15369 -19.15185 -19.13962 -6.86851 -1.21045 -1.16702 -1.16606 -1.09835 -1.09795 -1.04464 -1.04017 -1.03716 -1.02515 -0.59676 -0.59592 -0.58790 -0.58310 -0.58091 -0.55756 -0.55596 -0.55466 -0.53937 -0.51193 -0.50713 -0.45684 -0.45266 -0.43644 -0.42895 -0.42703 -0.41759 -0.41457 -0.40955 -0.40171 -0.39706 -0.38261 -0.37514 -0.35358 -0.35162 -0.34916 -0.34143 -0.01300 0.01251 0.01541 0.03303 0.05514 0.07187 0.08253 0.09460 0.09628 0.11751 0.12332 0.13200 0.13897 0.14566 0.14914 0.15436 0.15692 0.16480 0.16874 0.17271 0.17933 0.18670 0.19272 0.19590 0.20310 0.20794 0.21816 0.22306 0.22823 0.23095 0.24187 0.25353 0.25693 0.27014 0.27393 0.27694 0.28303 0.29307 0.29564 0.29756 0.30730 0.31852 0.32762 0.33763 0.34643 0.35137 0.37386 0.38317 0.39034 0.40494 0.43749 0.44150 0.45605 0.47235 0.48029 0.49308 0.49704 0.50166 0.50795 0.51340 0.52304 0.52621 0.53892 0.54754 0.54815 0.57369 0.58406 0.60515 0.62064 0.63399 0.63974 0.65745 0.67052 0.75015 0.90211 0.92215 0.92350 0.93134 0.94009 0.95737 0.97308 0.97811 0.98096 0.99384 1.00643 1.01212 1.02907 1.03607 1.05376 1.07090 1.08295 1.09815 1.11764 1.17491 1.18675 1.19201 1.22325 1.23039 1.24094 1.25283 1.28466 1.29268 1.30322 1.32962 1.35156 1.36131 1.36681 1.38077 1.38801 1.41020 1.41252 1.42374 1.42799 1.44468 1.44991 1.48155 1.48908 1.49917 1.52599 1.54459 1.56832 1.57721 1.59430 1.61920 1.62763 1.64221 1.65195 1.67345 1.69827 1.73640 1.74441 1.76739 1.79927 1.81622 1.82569 1.83255 1.93164 1.94019 1.96406 1.98757 2.00294 2.01096 2.02187 2.05363 2.05939 2.10201 2.15589 2.19639 2.21477 2.23900 2.28285 2.29751 2.34190 2.36611 2.39852 2.42112 2.46030 2.56936 2.59021 2.60854 2.61538 2.63179 2.67858 2.68698 2.71585 2.73721 2.75651 2.76983 2.81243 2.87770 3.09903 3.11157 3.12237 3.12980 3.13957 3.14546 3.16469 3.19331 3.21299 3.25099 3.25920 3.27947 3.28905 3.30395 3.31702 3.31982 3.47428 3.47519 3.51352 3.65155 3.67147 3.69804 3.76856 3.79333 3.80144 3.81416 3.82667 3.83051 3.83485 3.84285 3.84776 3.86125 3.87238 3.87900 3.88425 3.90684 3.91018 3.94456 3.95702 4.08449 4.21435 4.22091 4.35856 4.63978 4.65530 4.95141 4.96438 4.96977 5.01211 5.09123 5.16070 5.25857 5.33531 5.36119 5.38015 5.51911 5.57566 5.59471 5.60066 5.65280 5.65509 5.72787 5.76932 6.28656 6.35644 6.38145 6.43450 6.46766 6.49815 6.56542 6.59480 6.62099 14.53244 49.83413 49.85266 49.87518 49.89079 49.89692 49.93245 66.82572 66.83359 66.85551 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 0.987775 -0.459191 -0.458384 -0.440382 -0.763146 0.382247 0.555387 0.324376 0.334758 0.314125 -0.592344 0.371616 -0.638439 0.526651 0.530912 0.557738 -0.639631 0.332891 -0.633281 0.343378 -0.592155 0.323587 0.331512 1.00000 -1.90441248e+00 2.18888901e+00 3.46530187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8405 5.5636 0.8808 7.4270 -25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759 18.1892 -3.7828 -14.4065 2.9855 5.9999 -1.4759 -88.0835 21.9404 7.9385 -29.5649 -10.9666 44.9556 8.2497 6.5934 -20.4570 -1.5100 -968.0402 -785.9691 -200.5302 33.1822 13.9281 5.0858 -19.2673 21.6002 2.8581 -415.3118 -241.1667 -169.1354 -25.0118 34.1559 -13.8610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0187892 7.75E-9 2.974E-5 9.1243342,-1.7719694,-7.3523648,-5.7381931,-8.6950887,-0.1663133 C01 [X(B1F3H13O6)] 1.440797 -2.2511479 1.1809074 -0.000024129 0.000035166 -0.000010821 -0.000036910 0.000006480 -0.000001683 -0.000006348 -0.000016150 0.000014584 0.000015226 -0.000008074 -0.000009829 -0.000018797 -0.000006224 -0.000011711 -0.000007637 0.000005076 0.000034851 -0.000024009 0.000002350 -0.000051254 0.000019807 0.000001745 -0.000028233 0.000024564 -0.000004975 0.000068362 0.000031117 -0.000024394 0.000009773 -0.000009747 0.000003027 -0.000059365 -0.000012203 -0.000004741 -0.000089106 -0.000003829 -0.000001812 0.000044863 0.000008123 0.000003044 0.000060845 -0.000008296 0.000006074 -0.000062770 0.000001304 0.000007720 0.000023025 -0.000015716 0.000017538 0.000066130 0.000008642 -0.000006848 0.000046581 -0.000019019 -0.000001108 -0.000040479 0.000030273 -0.000008207 -0.000021857 0.000063478 -0.000008906 0.000046463 0.000026707 0.000003660 0.000013105 -0.000042601 -0.000000443 -0.000041475 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF18 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; Optimization basicity/ CONF18 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/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 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 1.4397 1.4179 1.4136 1.4478 1.7274 1.4405 0.9663 0.9864 1.0557 0.9672 0.9667 0.968 0.9711 1.0333 1.0351 1.0302 1.5117 1.5164 1.5243 0.974 0.9726 0.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 22 107.6616 108.0013 111.187 109.4075 111.8509 108.6487 113.6347 114.8851 112.7114 110.8048 109.074 105.6244 108.5881 104.3465 105.9888 107.9291 111.7332 105.8683 101.9997 112.1017 105.4449 101.1315 106.4889 104.7319 110.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 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 20 1 1 1 10 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.6953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8751 171.8612 171.2014 177.8555 163.8579 178.5988 176.211 181.7178 178.871 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -70.8054 47.2375 166.3516 -64.3697 63.8441 175.2318 -56.5544 54.3563 -177.4299 45.4383 -64.0497 -129.9298 -14.3042 101.5855 -142.7889 103.4775 -6.9504 -141.5104 108.0617 -135.4939 -23.6351 -24.7764 87.0824 65.3013 -47.3232 -45.3241 -157.9486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00164 0.00218 0.00265 0.00387 0.00537 0.00907 0.00932 0.01108 0.01207 0.01677 0.01915 0.02138 0.02317 0.02526 0.02549 0.02647 0.02754 0.02979 0.03123 0.03423 0.03576 0.03990 0.04182 0.04441 0.04667 0.04720 0.05038 0.05577 0.06029 0.07578 0.07744 0.07924 0.08177 0.08659 0.08842 0.09213 0.09813 0.11357 0.13547 0.15560 0.18802 0.23329 0.24730 0.25729 0.28980 0.31362 0.33853 0.35105 0.35575 0.38365 0.43683 0.48391 0.49115 0.50854 0.51816 0.51940 0.52059 0.52110 0.52227 0.61381 0.76027 1.77392 Angle between quadratic step and forces= 73.26 degrees. 1 2 0.00069366 0.00000036 0.00000028 0.00000004 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 2.72066 2.67940 2.67124 2.73603 3.26423 2.72223 1.82604 1.86397 1.99496 1.82780 1.82673 1.82928 1.83508 1.95268 1.95612 1.94685 2.85673 2.86563 2.88049 1.84052 1.83790 1.82904 1.87905 1.88498 1.94058 1.90952 1.95217 1.89628 1.98330 2.00512 1.96718 1.93391 1.90370 1.84349 1.89522 1.82119 1.84985 1.88372 1.95011 1.84775 1.78023 1.95654 1.84036 1.76508 1.85858 1.82792 1.92121 2.92683 3.03469 2.99954 2.98803 3.10416 2.85986 3.11714 3.07546 3.17157 3.12189 -1.23579 0.82445 2.90338 -1.12346 1.11429 3.05837 -0.98706 0.94870 -3.09674 0.79305 -1.11788 -2.26770 -0.24965 1.77300 -2.49214 1.80602 -0.12131 -2.46982 1.88603 -2.36481 -0.41251 -0.43243 1.51988 1.13972 -0.82595 -0.79105 -2.75672 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00013 0.00001 0.00000 -0.00074 -0.00027 0.00002 0.00005 0.00006 -0.00003 0.00000 -0.00004 -0.00002 -0.00005 0.00001 -0.00020 0.00013 0.00013 0.00093 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00009 -0.00003 -0.00023 0.00023 -0.00010 -0.00054 0.00011 -0.00010 0.00009 0.00004 0.00002 -0.00009 -0.00045 -0.00006 -0.00049 -0.00035 0.00012 -0.00014 0.00000 -0.00002 -0.00016 0.00057 0.00018 0.00008 -0.00013 -0.00018 0.00007 -0.00020 0.00012 -0.00020 -0.00001 -0.00032 -0.00034 -0.00039 -0.00091 -0.00157 -0.00092 -0.00157 -0.00094 -0.00160 -0.00001 0.00000 0.00036 0.00054 0.00085 0.00103 -0.00034 -0.00025 -0.00020 -0.00012 0.00105 0.00054 0.00108 0.00058 0.00015 0.00028 0.00018 0.00032 0.00007 -0.00013 0.00001 0.00000 -0.00074 -0.00027 0.00002 0.00005 0.00006 -0.00003 0.00000 -0.00004 -0.00002 -0.00005 0.00001 -0.00020 0.00013 0.00013 0.00093 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00009 -0.00003 -0.00023 0.00023 -0.00010 -0.00054 0.00011 -0.00010 0.00009 0.00004 0.00002 -0.00009 -0.00045 -0.00006 -0.00049 -0.00035 0.00012 -0.00014 0.00000 -0.00002 -0.00016 0.00057 0.00018 0.00008 -0.00013 -0.00018 0.00007 -0.00020 0.00012 -0.00020 -0.00001 -0.00032 -0.00034 -0.00039 -0.00091 -0.00157 -0.00092 -0.00157 -0.00094 -0.00160 -0.00001 0.00000 0.00036 0.00054 0.00085 0.00103 -0.00034 -0.00025 -0.00020 -0.00012 0.00105 0.00054 0.00108 0.00058 0.00015 0.00028 0.00018 0.00032 2.72073 2.67927 2.67125 2.73603 3.26349 2.72197 1.82606 1.86402 1.99502 1.82777 1.82674 1.82923 1.83506 1.95263 1.95614 1.94665 2.85686 2.86576 2.88141 1.84054 1.83787 1.82901 1.87903 1.88498 1.94054 1.90951 1.95226 1.89625 1.98307 2.00536 1.96708 1.93337 1.90381 1.84340 1.89531 1.82123 1.84988 1.88362 1.94966 1.84770 1.77974 1.95619 1.84048 1.76494 1.85859 1.82790 1.92105 2.92741 3.03487 2.99963 2.98790 3.10399 2.85993 3.11694 3.07558 3.17138 3.12188 -1.23611 0.82411 2.90299 -1.12437 1.11272 3.05745 -0.98863 0.94775 -3.09834 0.79304 -1.11788 -2.26735 -0.24911 1.77385 -2.49111 1.80569 -0.12156 -2.47002 1.88591 -2.36377 -0.41197 -0.43135 1.52046 1.13987 -0.82567 -0.79087 -2.75641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.002923 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.716552e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 701.6388512726 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) -0.0234275318 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.439711 0.000000 1.417877 2.306904 0.000000 1.413560 2.308416 2.310951 0.000000 1.447844 2.382380 2.373762 2.324494 0.000000 2.655285 1.727355 3.080509 2.832443 3.940834 0.000000 2.434486 2.935882 3.678670 2.782418 1.440543 4.419733 0.000000 3.949875 3.562128 5.270536 3.385378 4.271021 3.753010 3.462743 0.000000 4.122182 4.395445 3.360814 3.919320 5.471725 3.537030 6.466739 6.477064 0.000000 3.831226 3.982279 4.441055 2.631095 4.893257 3.236838 4.975552 3.389720 3.927998 0.000000 3.322761 3.597854 4.650198 3.402836 2.492571 4.923610 1.055685 3.056315 7.219652 5.186376 0.000000 3.959460 4.454396 5.204399 3.892321 2.984470 5.762784 1.651514 3.679828 7.782792 5.646485 0.971084 0.000000 3.381869 2.677086 3.603437 3.276663 4.752921 0.986369 5.249387 4.208168 3.066832 2.963647 5.723618 6.517597 0.000000 3.325240 2.951559 3.145655 3.273351 4.766729 1.597004 5.506637 4.964408 2.074111 3.203274 6.123049 6.858951 1.035136 0.000000 3.285762 3.433718 4.684831 3.025247 2.890754 4.454421 1.664274 2.082979 6.832622 4.363506 1.033313 1.628022 5.157138 5.645961 0.000000 3.547382 3.059127 3.977688 3.027499 4.865354 1.610622 5.175372 3.672123 3.312297 2.024377 5.528262 6.249467 1.030227 1.670165 4.822706 0.000000 3.595326 3.677575 2.814233 3.678219 4.969506 2.864648 6.001023 6.138216 0.966666 4.051115 6.782729 7.424319 2.539315 1.511714 6.453600 3.047190 0.000000 2.846670 3.200071 1.890527 3.090264 4.139437 2.867960 5.271962 5.891476 1.548518 4.078059 6.125415 6.723973 2.853157 1.961148 5.904798 3.314390 0.973962 0.000000 3.574442 3.553603 4.908549 2.844590 3.763517 3.961309 2.921965 0.967228 6.292187 3.185925 2.542223 3.022868 4.433749 5.029629 1.516427 3.860165 6.024488 5.668853 0.000000 2.856050 2.967636 4.098112 1.956123 3.331443 3.260018 2.861683 1.543524 5.332932 2.421174 2.838056 3.370408 3.684314 4.171826 1.953180 3.109860 5.093074 4.738100 0.972573 0.000000 4.217414 4.033398 4.844130 3.221061 5.353198 2.970461 5.392054 3.324731 4.115829 0.968012 5.548541 6.113609 2.553975 3.023535 4.678944 1.524288 4.142206 4.332122 3.400948 2.752387 0.000000 4.407335 4.102846 5.267722 3.438283 5.373981 3.238259 5.161659 2.569810 4.994662 1.533090 5.143131 5.710184 3.029969 3.697113 4.195729 2.067170 4.923732 5.029915 2.792331 2.382841 0.967886 0.000000 2.027387 2.650112 2.597982 3.184320 0.966298 4.319837 1.999432 4.962327 5.896913 5.733057 2.999976 3.504214 5.191836 5.176298 3.569243 5.463540 5.294137 4.444132 4.558828 4.183283 6.122943 6.150920 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:-.3055,-1.1374,.07;-.0407,-.6368,-1.2536;.7035,-2.0835,.3819;-.2263,-.0517,.9717;-1.6305,-1.7148,.1558;1.3478,.387,-1.3419;-2.7115,-.7836,-.0432;-1.7204,2.4614,-.735;3.6441,-.6449,1.1426;.9994,2.2563,1.2776;-3.423,-.0185,-.1942;-4.091,-.0631,.5092;2.1621,.8736,-1.0718;2.6889,.1928,-.4968;-2.9022,.8688,-.098;1.8461,1.634,-.4527;3.2774,-.9483,.3013;2.4847,-1.4669,.5278;-1.953,2.0345,.1012;-1.1469,1.5731,.3895;1.3548,2.7152,.5029;.595,3.1766,.1201;-1.7369,-2.4903,-.4107; 1.0510586 0.6882745 0.4810842 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= 1.74D-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 -784.018789172948 -784.018789173 1 7.814038156955e+02 -3.247061994974e+03 9.800135737871e+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= 2.97D+01 9.63D-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= 1.87D+00 1.59D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 2.28D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.95D-05 1.23D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.98D-08 2.97D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.18D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-13 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.255 -1.363 83.215 0.841 -0.370 72.489 76.840 -1.045 78.454 1.060 -0.636 71.048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3317.600S Wed Jun 28 14:21:29 2023 -24.65701 -24.65495 -24.65450 -19.19709 -19.19448 -19.15721 -19.15369 -19.15185 -19.13962 -6.86851 -1.21045 -1.16702 -1.16606 -1.09835 -1.09795 -1.04464 -1.04017 -1.03716 -1.02515 -0.59676 -0.59592 -0.58790 -0.58310 -0.58091 -0.55756 -0.55596 -0.55466 -0.53937 -0.51193 -0.50713 -0.45684 -0.45266 -0.43644 -0.42895 -0.42703 -0.41759 -0.41457 -0.40955 -0.40171 -0.39706 -0.38261 -0.37514 -0.35358 -0.35162 -0.34916 -0.34143 -0.01300 0.01251 0.01541 0.03303 0.05514 0.07187 0.08253 0.09460 0.09628 0.11751 0.12332 0.13200 0.13897 0.14566 0.14914 0.15436 0.15692 0.16480 0.16874 0.17271 0.17933 0.18670 0.19272 0.19590 0.20310 0.20794 0.21816 0.22306 0.22823 0.23095 0.24187 0.25353 0.25693 0.27014 0.27393 0.27694 0.28303 0.29307 0.29564 0.29756 0.30730 0.31852 0.32762 0.33763 0.34643 0.35137 0.37386 0.38317 0.39034 0.40494 0.43749 0.44150 0.45605 0.47235 0.48029 0.49308 0.49704 0.50166 0.50795 0.51340 0.52304 0.52621 0.53892 0.54754 0.54815 0.57369 0.58406 0.60515 0.62064 0.63399 0.63974 0.65745 0.67052 0.75015 0.90211 0.92215 0.92350 0.93134 0.94009 0.95737 0.97308 0.97811 0.98096 0.99384 1.00643 1.01212 1.02907 1.03607 1.05376 1.07090 1.08295 1.09815 1.11764 1.17491 1.18675 1.19201 1.22325 1.23039 1.24094 1.25283 1.28466 1.29268 1.30322 1.32962 1.35156 1.36131 1.36681 1.38077 1.38801 1.41020 1.41252 1.42374 1.42799 1.44468 1.44991 1.48155 1.48908 1.49917 1.52599 1.54459 1.56832 1.57721 1.59430 1.61920 1.62763 1.64221 1.65195 1.67345 1.69827 1.73640 1.74441 1.76739 1.79927 1.81622 1.82569 1.83255 1.93164 1.94019 1.96406 1.98757 2.00294 2.01096 2.02187 2.05363 2.05939 2.10201 2.15589 2.19639 2.21477 2.23900 2.28285 2.29751 2.34190 2.36611 2.39852 2.42112 2.46030 2.56936 2.59021 2.60854 2.61538 2.63179 2.67858 2.68698 2.71585 2.73721 2.75651 2.76983 2.81243 2.87770 3.09903 3.11157 3.12237 3.12980 3.13957 3.14546 3.16469 3.19331 3.21299 3.25099 3.25920 3.27947 3.28905 3.30395 3.31702 3.31982 3.47428 3.47519 3.51352 3.65155 3.67147 3.69804 3.76856 3.79333 3.80144 3.81416 3.82667 3.83051 3.83485 3.84285 3.84776 3.86125 3.87238 3.87900 3.88425 3.90684 3.91018 3.94456 3.95702 4.08449 4.21435 4.22091 4.35856 4.63978 4.65530 4.95141 4.96438 4.96977 5.01211 5.09123 5.16070 5.25857 5.33531 5.36119 5.38014 5.51911 5.57565 5.59471 5.60066 5.65280 5.65509 5.72787 5.76932 6.28657 6.35644 6.38145 6.43450 6.46766 6.49815 6.56542 6.59480 6.62099 14.53244 49.83413 49.85266 49.87518 49.89079 49.89692 49.93245 66.82572 66.83359 66.85551 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 0.987776 -0.459191 -0.458384 -0.440382 -0.763146 0.382247 0.555387 0.324376 0.334758 0.314125 -0.592344 0.371616 -0.638438 0.526651 0.530912 0.557738 -0.639631 0.332891 -0.633281 0.343378 -0.592155 0.323587 0.331512 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 0.987776 -0.459191 -0.458384 -0.440382 -0.431635 0.865571 0.828197 0.028018 0.034472 0.045557 1.00000 -1.90441225e+00 2.18888868e+00 3.46530082e-01 8.12551293e+01 -1.36337961e+00 8.32145420e+01 8.40596809e-01 -3.69990209e-01 7.24891790e+01 -24.1971 -0.0002 0.0006 0.0011 8.0166 22.1255 34.9784 48.0949 57.1400 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 -784.0187892 1.979E-9 2.974E-5 0.1732414 0.1911841 -783.8276051 -783.8266609 -783.8910101 9.1243335,-1.771968,-7.3523655,-5.7381918,-8.6950883,-0.1663124 C01 [X(B1F3H13O6)] 1.4407968 -2.2511477 1.1809071 2.5320257 -0.0544281 -0.0865248 0.0079667 2.2541 -0.001424 0.0067283 -0.013358 2.1763653 -1.0944983 -0.3067208 -0.0808914 -0.3610933 -0.8951139 -0.1919802 -0.1299385 -0.2026421 -0.7993906 -0.9780388 0.3689907 0.0572204 0.3576942 -1.1509857 0.0221596 0.0552802 0.0272279 -0.5935625 -0.6280804 0.0122954 0.0351743 0.0344262 -0.7842799 0.2519611 -0.0048905 0.2451006 -1.2019027 -1.5668117 0.2201551 0.2014935 0.2050596 -1.2147137 0.0812423 0.186763 0.0554827 -0.7885768 0.8275459 0.1157227 -0.2072555 0.0818371 0.4090137 0.0042788 -0.2743405 -0.0237315 0.5726039 0.7583463 -0.6578036 0.161932 -0.7033688 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; 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/ CONF18 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 46 701.6388512726 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) -0.0234275318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439711 0.000000 1.417877 2.306904 0.000000 1.413560 2.308416 2.310951 0.000000 1.447844 2.382380 2.373762 2.324494 0.000000 2.655285 1.727355 3.080509 2.832443 3.940834 0.000000 2.434486 2.935882 3.678670 2.782418 1.440543 4.419733 0.000000 3.949875 3.562128 5.270536 3.385378 4.271021 3.753010 3.462743 0.000000 4.122182 4.395445 3.360814 3.919320 5.471725 3.537030 6.466739 6.477064 0.000000 3.831226 3.982279 4.441055 2.631095 4.893257 3.236838 4.975552 3.389720 3.927998 0.000000 3.322761 3.597854 4.650198 3.402836 2.492571 4.923610 1.055685 3.056315 7.219652 5.186376 0.000000 3.959460 4.454396 5.204399 3.892321 2.984470 5.762784 1.651514 3.679828 7.782792 5.646485 0.971084 0.000000 3.381869 2.677086 3.603437 3.276663 4.752921 0.986369 5.249387 4.208168 3.066832 2.963647 5.723618 6.517597 0.000000 3.325240 2.951559 3.145655 3.273351 4.766729 1.597004 5.506637 4.964408 2.074111 3.203274 6.123049 6.858951 1.035136 0.000000 3.285762 3.433718 4.684831 3.025247 2.890754 4.454421 1.664274 2.082979 6.832622 4.363506 1.033313 1.628022 5.157138 5.645961 0.000000 3.547382 3.059127 3.977688 3.027499 4.865354 1.610622 5.175372 3.672123 3.312297 2.024377 5.528262 6.249467 1.030227 1.670165 4.822706 0.000000 3.595326 3.677575 2.814233 3.678219 4.969506 2.864648 6.001023 6.138216 0.966666 4.051115 6.782729 7.424319 2.539315 1.511714 6.453600 3.047190 0.000000 2.846670 3.200071 1.890527 3.090264 4.139437 2.867960 5.271962 5.891476 1.548518 4.078059 6.125415 6.723973 2.853157 1.961148 5.904798 3.314390 0.973962 0.000000 3.574442 3.553603 4.908549 2.844590 3.763517 3.961309 2.921965 0.967228 6.292187 3.185925 2.542223 3.022868 4.433749 5.029629 1.516427 3.860165 6.024488 5.668853 0.000000 2.856050 2.967636 4.098112 1.956123 3.331443 3.260018 2.861683 1.543524 5.332932 2.421174 2.838056 3.370408 3.684314 4.171826 1.953180 3.109860 5.093074 4.738100 0.972573 0.000000 4.217414 4.033398 4.844130 3.221061 5.353198 2.970461 5.392054 3.324731 4.115829 0.968012 5.548541 6.113609 2.553975 3.023535 4.678944 1.524288 4.142206 4.332122 3.400948 2.752387 0.000000 4.407335 4.102846 5.267722 3.438283 5.373981 3.238259 5.161659 2.569810 4.994662 1.533090 5.143131 5.710184 3.029969 3.697113 4.195729 2.067170 4.923732 5.029915 2.792331 2.382841 0.967886 0.000000 2.027387 2.650112 2.597982 3.184320 0.966298 4.319837 1.999432 4.962327 5.896913 5.733057 2.999976 3.504214 5.191836 5.176298 3.569243 5.463540 5.294137 4.444132 4.558828 4.183283 6.122943 6.150920 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:-.3055,-1.1374,.07;-.0407,-.6368,-1.2536;.7035,-2.0835,.3819;-.2263,-.0517,.9717;-1.6305,-1.7148,.1558;1.3478,.387,-1.3419;-2.7115,-.7836,-.0432;-1.7204,2.4614,-.735;3.6441,-.6449,1.1426;.9994,2.2563,1.2776;-3.423,-.0185,-.1942;-4.091,-.0631,.5092;2.1621,.8736,-1.0718;2.6889,.1928,-.4968;-2.9022,.8688,-.098;1.8461,1.634,-.4527;3.2774,-.9483,.3013;2.4847,-1.4669,.5278;-1.953,2.0345,.1012;-1.1469,1.5731,.3895;1.3548,2.7152,.5029;.595,3.1766,.1201;-1.7369,-2.4903,-.4107; 1.0510586 0.6882745 0.4810842 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= 1.74D-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 -784.018789172938 -784.018789173 1 7.814038142559e+02 -3.247061991702e+03 9.800135719549e+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. PT86.800S Wed Jun 28 14:21:41 2023 -24.65701 -24.65495 -24.65450 -19.19709 -19.19448 -19.15721 -19.15369 -19.15185 -19.13962 -6.86851 -1.21045 -1.16702 -1.16606 -1.09835 -1.09795 -1.04464 -1.04017 -1.03716 -1.02515 -0.59676 -0.59592 -0.58790 -0.58310 -0.58091 -0.55756 -0.55596 -0.55466 -0.53937 -0.51193 -0.50713 -0.45684 -0.45266 -0.43644 -0.42895 -0.42703 -0.41759 -0.41457 -0.40955 -0.40171 -0.39706 -0.38261 -0.37514 -0.35358 -0.35162 -0.34916 -0.34143 -0.01300 0.01251 0.01541 0.03303 0.05514 0.07187 0.08253 0.09460 0.09628 0.11751 0.12332 0.13200 0.13897 0.14566 0.14914 0.15436 0.15692 0.16480 0.16874 0.17271 0.17933 0.18670 0.19272 0.19590 0.20310 0.20794 0.21816 0.22306 0.22823 0.23095 0.24187 0.25353 0.25693 0.27014 0.27393 0.27694 0.28303 0.29307 0.29564 0.29756 0.30730 0.31852 0.32762 0.33763 0.34643 0.35137 0.37386 0.38317 0.39034 0.40494 0.43749 0.44150 0.45605 0.47235 0.48029 0.49308 0.49704 0.50166 0.50795 0.51340 0.52304 0.52621 0.53892 0.54754 0.54815 0.57369 0.58406 0.60515 0.62064 0.63399 0.63974 0.65745 0.67052 0.75015 0.90211 0.92215 0.92350 0.93134 0.94009 0.95737 0.97308 0.97811 0.98096 0.99384 1.00643 1.01212 1.02907 1.03607 1.05376 1.07090 1.08295 1.09815 1.11764 1.17491 1.18675 1.19201 1.22325 1.23039 1.24094 1.25283 1.28466 1.29268 1.30322 1.32962 1.35156 1.36131 1.36681 1.38077 1.38801 1.41020 1.41252 1.42374 1.42799 1.44468 1.44991 1.48155 1.48908 1.49917 1.52599 1.54459 1.56832 1.57721 1.59430 1.61920 1.62763 1.64221 1.65195 1.67345 1.69827 1.73640 1.74441 1.76739 1.79927 1.81622 1.82569 1.83255 1.93164 1.94019 1.96406 1.98757 2.00294 2.01096 2.02187 2.05363 2.05939 2.10201 2.15589 2.19639 2.21477 2.23900 2.28285 2.29751 2.34190 2.36611 2.39852 2.42112 2.46030 2.56936 2.59021 2.60854 2.61538 2.63179 2.67858 2.68698 2.71585 2.73721 2.75651 2.76983 2.81243 2.87770 3.09903 3.11157 3.12237 3.12980 3.13957 3.14546 3.16469 3.19331 3.21299 3.25099 3.25920 3.27947 3.28905 3.30395 3.31703 3.31982 3.47428 3.47519 3.51352 3.65155 3.67147 3.69804 3.76856 3.79333 3.80144 3.81416 3.82667 3.83051 3.83485 3.84285 3.84776 3.86125 3.87238 3.87900 3.88425 3.90684 3.91018 3.94456 3.95702 4.08449 4.21435 4.22091 4.35856 4.63978 4.65530 4.95141 4.96438 4.96977 5.01211 5.09123 5.16070 5.25857 5.33531 5.36119 5.38015 5.51911 5.57566 5.59471 5.60066 5.65280 5.65509 5.72787 5.76932 6.28656 6.35644 6.38145 6.43450 6.46766 6.49815 6.56542 6.59480 6.62099 14.53244 49.83413 49.85266 49.87518 49.89079 49.89692 49.93245 66.82572 66.83359 66.85551 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 0.987776 -0.459191 -0.458384 -0.440382 -0.763146 0.382247 0.555387 0.324376 0.334758 0.314125 -0.592344 0.371616 -0.638439 0.526651 0.530912 0.557738 -0.639630 0.332891 -0.633281 0.343378 -0.592155 0.323587 0.331512 1.00000 -4.8405 5.5636 0.8808 7.4270 -25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759 18.1892 -3.7828 -14.4065 2.9855 5.9999 -1.4759 -88.0835 21.9404 7.9385 -29.5649 -10.9666 44.9556 8.2497 6.5934 -20.4570 -1.5100 -968.0403 -785.9691 -200.5302 33.1822 13.9281 5.0858 -19.2673 21.6002 2.8581 -415.3118 -241.1667 -169.1354 -25.0118 34.1559 -13.8610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187892 RMSD=2.344e-09 Dipole=1.4407969,-2.2511481,1.1809076 Quadrupole=9.1243343,-1.7719698,-7.3523645,-5.7381937,-8.6950884,-0.1663139 PG=C01 [X(B1F3H13O6)] 0 0.549249244 1.0284908372 -0.6722052143 0 -0.1967042648 0.080019786 -1.4575237474 0 -0.107731878 2.2809873355 -0.7722263532 0 0.5293246974 0.5937149057 0.672683417 0 1.9260377567 1.105392538 -1.1135560987 0 -1.7229661196 -0.3420900181 -0.7675207173 0 2.6870814136 -0.1051866941 -0.9389839185 0 0.9040992879 -2.7590360317 0.3909204795 0 -2.9083175637 2.4316881927 1.0795510638 0 -0.9839957056 -0.7450736691 2.3579629365 0 3.1515113324 -1.0358608402 -0.7583688114 0 3.9951009407 -0.8861447389 -0.3012635813 0 -2.4983517481 -0.3443196182 -0.1578522197 0 -2.6797105474 0.6573185139 0.0301284015 0 2.517075438 -1.5443941791 -0.1207005995 0 -2.1697934744 -0.776869318 0.7175439217 0 -2.7590898631 2.1610327842 0.1636251883 0 -1.8479195317 2.4315725181 -0.0489268899 0 1.4584377055 -2.0909612641 0.8174364189 0 0.8863055664 -1.3124142551 0.9289131036 0 -1.640685439 -1.3698916958 2.0182453292 0 -1.140187598 -2.1779457103 1.835616976 0 2.0101036549 1.4362964462 -2.0175293298 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; 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/ CONF18 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 46 701.6388512726 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) -0.0234275318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439711 0.000000 1.417877 2.306904 0.000000 1.413560 2.308416 2.310951 0.000000 1.447844 2.382380 2.373762 2.324494 0.000000 2.655285 1.727355 3.080509 2.832443 3.940834 0.000000 2.434486 2.935882 3.678670 2.782418 1.440543 4.419733 0.000000 3.949875 3.562128 5.270536 3.385378 4.271021 3.753010 3.462743 0.000000 4.122182 4.395445 3.360814 3.919320 5.471725 3.537030 6.466739 6.477064 0.000000 3.831226 3.982279 4.441055 2.631095 4.893257 3.236838 4.975552 3.389720 3.927998 0.000000 3.322761 3.597854 4.650198 3.402836 2.492571 4.923610 1.055685 3.056315 7.219652 5.186376 0.000000 3.959460 4.454396 5.204399 3.892321 2.984470 5.762784 1.651514 3.679828 7.782792 5.646485 0.971084 0.000000 3.381869 2.677086 3.603437 3.276663 4.752921 0.986369 5.249387 4.208168 3.066832 2.963647 5.723618 6.517597 0.000000 3.325240 2.951559 3.145655 3.273351 4.766729 1.597004 5.506637 4.964408 2.074111 3.203274 6.123049 6.858951 1.035136 0.000000 3.285762 3.433718 4.684831 3.025247 2.890754 4.454421 1.664274 2.082979 6.832622 4.363506 1.033313 1.628022 5.157138 5.645961 0.000000 3.547382 3.059127 3.977688 3.027499 4.865354 1.610622 5.175372 3.672123 3.312297 2.024377 5.528262 6.249467 1.030227 1.670165 4.822706 0.000000 3.595326 3.677575 2.814233 3.678219 4.969506 2.864648 6.001023 6.138216 0.966666 4.051115 6.782729 7.424319 2.539315 1.511714 6.453600 3.047190 0.000000 2.846670 3.200071 1.890527 3.090264 4.139437 2.867960 5.271962 5.891476 1.548518 4.078059 6.125415 6.723973 2.853157 1.961148 5.904798 3.314390 0.973962 0.000000 3.574442 3.553603 4.908549 2.844590 3.763517 3.961309 2.921965 0.967228 6.292187 3.185925 2.542223 3.022868 4.433749 5.029629 1.516427 3.860165 6.024488 5.668853 0.000000 2.856050 2.967636 4.098112 1.956123 3.331443 3.260018 2.861683 1.543524 5.332932 2.421174 2.838056 3.370408 3.684314 4.171826 1.953180 3.109860 5.093074 4.738100 0.972573 0.000000 4.217414 4.033398 4.844130 3.221061 5.353198 2.970461 5.392054 3.324731 4.115829 0.968012 5.548541 6.113609 2.553975 3.023535 4.678944 1.524288 4.142206 4.332122 3.400948 2.752387 0.000000 4.407335 4.102846 5.267722 3.438283 5.373981 3.238259 5.161659 2.569810 4.994662 1.533090 5.143131 5.710184 3.029969 3.697113 4.195729 2.067170 4.923732 5.029915 2.792331 2.382841 0.967886 0.000000 2.027387 2.650112 2.597982 3.184320 0.966298 4.319837 1.999432 4.962327 5.896913 5.733057 2.999976 3.504214 5.191836 5.176298 3.569243 5.463540 5.294137 4.444132 4.558828 4.183283 6.122943 6.150920 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:-.3055,-1.1374,.07;-.0407,-.6368,-1.2536;.7035,-2.0835,.3819;-.2263,-.0517,.9717;-1.6305,-1.7148,.1558;1.3478,.387,-1.3419;-2.7115,-.7836,-.0432;-1.7204,2.4614,-.735;3.6441,-.6449,1.1426;.9994,2.2563,1.2776;-3.423,-.0185,-.1942;-4.091,-.0631,.5092;2.1621,.8736,-1.0718;2.6889,.1928,-.4968;-2.9022,.8688,-.098;1.8461,1.634,-.4527;3.2774,-.9483,.3013;2.4847,-1.4669,.5278;-1.953,2.0345,.1012;-1.1469,1.5731,.3895;1.3548,2.7152,.5029;.595,3.1766,.1201;-1.7369,-2.4903,-.4107; 1.0510586 0.6882745 0.4810842 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= 1.74D-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 -784.018789172937 -784.018789173 1 7.814038142559e+02 -3.247061991702e+03 9.800135719549e+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. PT1231S Wed Jun 28 14:24:36 2023 -24.65701 -24.65495 -24.65450 -19.19709 -19.19448 -19.15721 -19.15369 -19.15185 -19.13962 -6.86851 -1.21045 -1.16702 -1.16606 -1.09835 -1.09795 -1.04464 -1.04017 -1.03716 -1.02515 -0.59676 -0.59592 -0.58790 -0.58310 -0.58091 -0.55756 -0.55596 -0.55466 -0.53937 -0.51193 -0.50713 -0.45684 -0.45266 -0.43644 -0.42895 -0.42703 -0.41759 -0.41457 -0.40955 -0.40171 -0.39706 -0.38261 -0.37514 -0.35358 -0.35162 -0.34916 -0.34143 -0.01300 0.01251 0.01541 0.03303 0.05514 0.07187 0.08253 0.09460 0.09628 0.11751 0.12332 0.13200 0.13897 0.14566 0.14914 0.15436 0.15692 0.16480 0.16874 0.17271 0.17933 0.18670 0.19272 0.19590 0.20310 0.20794 0.21816 0.22306 0.22823 0.23095 0.24187 0.25353 0.25693 0.27014 0.27393 0.27694 0.28303 0.29307 0.29564 0.29756 0.30730 0.31852 0.32762 0.33763 0.34643 0.35137 0.37386 0.38317 0.39034 0.40494 0.43749 0.44150 0.45605 0.47235 0.48029 0.49308 0.49704 0.50166 0.50795 0.51340 0.52304 0.52621 0.53892 0.54754 0.54815 0.57369 0.58406 0.60515 0.62064 0.63399 0.63974 0.65745 0.67052 0.75015 0.90211 0.92215 0.92350 0.93134 0.94009 0.95737 0.97308 0.97811 0.98096 0.99384 1.00643 1.01212 1.02907 1.03607 1.05376 1.07090 1.08295 1.09815 1.11764 1.17491 1.18675 1.19201 1.22325 1.23039 1.24094 1.25283 1.28466 1.29268 1.30322 1.32962 1.35156 1.36131 1.36681 1.38077 1.38801 1.41020 1.41252 1.42374 1.42799 1.44468 1.44991 1.48155 1.48908 1.49917 1.52599 1.54459 1.56832 1.57721 1.59430 1.61920 1.62763 1.64221 1.65195 1.67345 1.69827 1.73640 1.74441 1.76739 1.79927 1.81622 1.82569 1.83255 1.93164 1.94019 1.96406 1.98757 2.00294 2.01096 2.02187 2.05363 2.05939 2.10201 2.15589 2.19639 2.21477 2.23900 2.28285 2.29751 2.34190 2.36611 2.39852 2.42112 2.46030 2.56936 2.59021 2.60854 2.61538 2.63179 2.67858 2.68698 2.71585 2.73721 2.75651 2.76983 2.81243 2.87770 3.09903 3.11157 3.12237 3.12980 3.13957 3.14546 3.16469 3.19331 3.21299 3.25099 3.25920 3.27947 3.28905 3.30395 3.31703 3.31982 3.47428 3.47519 3.51352 3.65155 3.67147 3.69804 3.76856 3.79333 3.80144 3.81416 3.82667 3.83051 3.83485 3.84285 3.84776 3.86125 3.87238 3.87900 3.88425 3.90684 3.91018 3.94456 3.95702 4.08449 4.21435 4.22091 4.35856 4.63978 4.65530 4.95141 4.96438 4.96977 5.01211 5.09123 5.16070 5.25857 5.33531 5.36119 5.38015 5.51911 5.57566 5.59471 5.60066 5.65280 5.65509 5.72787 5.76932 6.28656 6.35644 6.38145 6.43450 6.46766 6.49815 6.56542 6.59480 6.62099 14.53244 49.83413 49.85266 49.87518 49.89079 49.89692 49.93245 66.82572 66.83359 66.85551 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 0.987776 -0.459191 -0.458384 -0.440382 -0.763146 0.382247 0.555387 0.324376 0.334758 0.314125 -0.592344 0.371616 -0.638439 0.526651 0.530912 0.557738 -0.639630 0.332891 -0.633281 0.343378 -0.592155 0.323587 0.331512 1.00000 -4.8405 5.5636 0.8808 7.4270 -25.3054 -47.2774 -57.9011 2.9855 5.9999 -1.4759 18.1892 -3.7828 -14.4065 2.9855 5.9999 -1.4759 -88.0835 21.9404 7.9385 -29.5649 -10.9666 44.9556 8.2497 6.5934 -20.4570 -1.5100 -968.0403 -785.9691 -200.5302 33.1822 13.9281 5.0858 -19.2673 21.6002 2.8581 -415.3118 -241.1667 -169.1354 -25.0118 34.1559 -13.8610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187892 RMSD=2.344e-09 Dipole=1.4407969,-2.2511481,1.1809076 Quadrupole=9.1243343,-1.7719698,-7.3523645,-5.7381937,-8.6950884,-0.1663139 PG=C01 [X(B1F3H13O6)] 0 0.549249244 1.0284908372 -0.6722052143 0 -0.1967042648 0.080019786 -1.4575237474 0 -0.107731878 2.2809873355 -0.7722263532 0 0.5293246974 0.5937149057 0.672683417 0 1.9260377567 1.105392538 -1.1135560987 0 -1.7229661196 -0.3420900181 -0.7675207173 0 2.6870814136 -0.1051866941 -0.9389839185 0 0.9040992879 -2.7590360317 0.3909204795 0 -2.9083175637 2.4316881927 1.0795510638 0 -0.9839957056 -0.7450736691 2.3579629365 0 3.1515113324 -1.0358608402 -0.7583688114 0 3.9951009407 -0.8861447389 -0.3012635813 0 -2.4983517481 -0.3443196182 -0.1578522197 0 -2.6797105474 0.6573185139 0.0301284015 0 2.517075438 -1.5443941791 -0.1207005995 0 -2.1697934744 -0.776869318 0.7175439217 0 -2.7590898631 2.1610327842 0.1636251883 0 -1.8479195317 2.4315725181 -0.0489268899 0 1.4584377055 -2.0909612641 0.8174364189 0 0.8863055664 -1.3124142551 0.9289131036 0 -1.640685439 -1.3698916958 2.0182453292 0 -1.140187598 -2.1779457103 1.835616976 0 2.0101036549 1.4362964462 -2.0175293298 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:.5492,1.0285,-.6722;-.1967,.08,-1.4575;-.1077,2.281,-.7722;.5293,.5937,.6727;1.926,1.1054,-1.1136;-1.723,-.3421,-.7675;2.6871,-.1052,-.939;.9041,-2.759,.3909;-2.9083,2.4317,1.0796;-.984,-.7451,2.358;3.1515,-1.0359,-.7584;3.9951,-.8861,-.3013;-2.4984,-.3443,-.1579;-2.6797,.6573,.0301;2.5171,-1.5444,-.1207;-2.1698,-.7769,.7175;-2.7591,2.161,.1636;-1.8479,2.4316,-.0489;1.4584,-2.091,.8174;.8863,-1.3124,.9289;-1.6407,-1.3699,2.0182;-1.1402,-2.1779,1.8356;2.0101,1.4363,-2.0175; 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/ CONF18 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 46 701.6388512726 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) -0.0234275318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439711 0.000000 1.417877 2.306904 0.000000 1.413560 2.308416 2.310951 0.000000 1.447844 2.382380 2.373762 2.324494 0.000000 2.655285 1.727355 3.080509 2.832443 3.940834 0.000000 2.434486 2.935882 3.678670 2.782418 1.440543 4.419733 0.000000 3.949875 3.562128 5.270536 3.385378 4.271021 3.753010 3.462743 0.000000 4.122182 4.395445 3.360814 3.919320 5.471725 3.537030 6.466739 6.477064 0.000000 3.831226 3.982279 4.441055 2.631095 4.893257 3.236838 4.975552 3.389720 3.927998 0.000000 3.322761 3.597854 4.650198 3.402836 2.492571 4.923610 1.055685 3.056315 7.219652 5.186376 0.000000 3.959460 4.454396 5.204399 3.892321 2.984470 5.762784 1.651514 3.679828 7.782792 5.646485 0.971084 0.000000 3.381869 2.677086 3.603437 3.276663 4.752921 0.986369 5.249387 4.208168 3.066832 2.963647 5.723618 6.517597 0.000000 3.325240 2.951559 3.145655 3.273351 4.766729 1.597004 5.506637 4.964408 2.074111 3.203274 6.123049 6.858951 1.035136 0.000000 3.285762 3.433718 4.684831 3.025247 2.890754 4.454421 1.664274 2.082979 6.832622 4.363506 1.033313 1.628022 5.157138 5.645961 0.000000 3.547382 3.059127 3.977688 3.027499 4.865354 1.610622 5.175372 3.672123 3.312297 2.024377 5.528262 6.249467 1.030227 1.670165 4.822706 0.000000 3.595326 3.677575 2.814233 3.678219 4.969506 2.864648 6.001023 6.138216 0.966666 4.051115 6.782729 7.424319 2.539315 1.511714 6.453600 3.047190 0.000000 2.846670 3.200071 1.890527 3.090264 4.139437 2.867960 5.271962 5.891476 1.548518 4.078059 6.125415 6.723973 2.853157 1.961148 5.904798 3.314390 0.973962 0.000000 3.574442 3.553603 4.908549 2.844590 3.763517 3.961309 2.921965 0.967228 6.292187 3.185925 2.542223 3.022868 4.433749 5.029629 1.516427 3.860165 6.024488 5.668853 0.000000 2.856050 2.967636 4.098112 1.956123 3.331443 3.260018 2.861683 1.543524 5.332932 2.421174 2.838056 3.370408 3.684314 4.171826 1.953180 3.109860 5.093074 4.738100 0.972573 0.000000 4.217414 4.033398 4.844130 3.221061 5.353198 2.970461 5.392054 3.324731 4.115829 0.968012 5.548541 6.113609 2.553975 3.023535 4.678944 1.524288 4.142206 4.332122 3.400948 2.752387 0.000000 4.407335 4.102846 5.267722 3.438283 5.373981 3.238259 5.161659 2.569810 4.994662 1.533090 5.143131 5.710184 3.029969 3.697113 4.195729 2.067170 4.923732 5.029915 2.792331 2.382841 0.967886 0.000000 2.027387 2.650112 2.597982 3.184320 0.966298 4.319837 1.999432 4.962327 5.896913 5.733057 2.999976 3.504214 5.191836 5.176298 3.569243 5.463540 5.294137 4.444132 4.558828 4.183283 6.122943 6.150920 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:-.3055,-1.1374,.07;-.0407,-.6368,-1.2536;.7035,-2.0835,.3819;-.2263,-.0517,.9717;-1.6305,-1.7148,.1558;1.3478,.387,-1.3419;-2.7115,-.7836,-.0432;-1.7204,2.4614,-.735;3.6441,-.6449,1.1426;.9994,2.2563,1.2776;-3.423,-.0185,-.1942;-4.091,-.0631,.5092;2.1621,.8736,-1.0718;2.6889,.1928,-.4968;-2.9022,.8688,-.098;1.8461,1.634,-.4527;3.2774,-.9483,.3013;2.4847,-1.4669,.5278;-1.953,2.0345,.1012;-1.1469,1.5731,.3895;1.3548,2.7152,.5029;.595,3.1766,.1201;-1.7369,-2.4903,-.4107; 1.0510586 0.6882745 0.4810842 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= 5.94D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023645529332 -784.057441650272 -0.033796120940 -784.057593068633 -0.000151418360 -784.057748427652 -0.000155359019 -784.057756210049 -0.000007782397 -784.057756997368 -0.000000787319 -784.057757019215 -0.000000021847 -784.057757027233 -0.000000008018 -784.057757027240 -0.000000000007 -784.057757027 9 7.812897920906e+02 -3.247335120307e+03 9.803617548708e+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. PT945S Wed Jun 28 14:26:35 2023 -24.65498 -24.65283 -24.65258 -19.19653 -19.19373 -19.15690 -19.15342 -19.15152 -19.13787 -6.85836 -1.20657 -1.16386 -1.16307 -1.09713 -1.09673 -1.04346 -1.03890 -1.03592 -1.02255 -0.59533 -0.59344 -0.58645 -0.58185 -0.57881 -0.55617 -0.55445 -0.55337 -0.53625 -0.50893 -0.50409 -0.45595 -0.45194 -0.43594 -0.42835 -0.42584 -0.41724 -0.41418 -0.40932 -0.40097 -0.39611 -0.38175 -0.37402 -0.35376 -0.35176 -0.34928 -0.34083 -0.01358 0.01202 0.01483 0.03228 0.05391 0.07083 0.07950 0.09183 0.09320 0.11529 0.12068 0.12975 0.13640 0.14424 0.14715 0.14922 0.15230 0.16117 0.16634 0.16791 0.17755 0.18325 0.18828 0.19217 0.19983 0.20407 0.21347 0.21574 0.22157 0.22238 0.23078 0.24534 0.24889 0.26241 0.26596 0.27261 0.27580 0.28099 0.28861 0.29026 0.29677 0.30762 0.31383 0.32615 0.33420 0.34118 0.35439 0.37074 0.37278 0.38799 0.39480 0.40240 0.42785 0.43820 0.45107 0.45511 0.46770 0.47654 0.48127 0.48664 0.49935 0.50290 0.50526 0.50888 0.51884 0.52647 0.53125 0.54934 0.55501 0.56061 0.57391 0.59512 0.59957 0.60681 0.62269 0.63688 0.64366 0.65086 0.66138 0.67620 0.68090 0.68807 0.71247 0.71920 0.74051 0.75141 0.77616 0.77816 0.79960 0.81027 0.81482 0.82428 0.83960 0.84359 0.84494 0.85603 0.86778 0.87943 0.89663 0.90025 0.90802 0.92727 0.93420 0.94770 0.95546 0.97644 0.98322 0.98525 1.00019 1.01733 1.02412 1.02650 1.04783 1.04888 1.05678 1.06688 1.07540 1.08631 1.09036 1.09524 1.11426 1.12322 1.13480 1.14753 1.15444 1.16846 1.17510 1.18206 1.19711 1.20019 1.21147 1.21836 1.22521 1.23796 1.25639 1.27329 1.27712 1.28308 1.29968 1.31217 1.31864 1.32177 1.33565 1.34832 1.35378 1.37284 1.37500 1.39429 1.39865 1.40775 1.42723 1.43137 1.45540 1.45792 1.47472 1.47745 1.48991 1.49326 1.50553 1.51945 1.52952 1.54329 1.55057 1.56086 1.58774 1.59664 1.60361 1.60810 1.60941 1.63347 1.63798 1.66058 1.67694 1.67941 1.69145 1.72395 1.72997 1.73958 1.74431 1.76437 1.77166 1.78987 1.82313 1.85054 1.85575 1.88039 1.91875 1.95110 1.96649 1.97545 2.02227 2.03677 2.05659 2.09856 2.15282 2.20587 2.22074 2.24684 2.25844 2.27958 2.28416 2.32200 2.35493 2.41418 2.49240 2.53434 2.58731 2.65979 2.67588 2.69015 2.72487 2.73297 2.74079 2.75882 2.78353 2.79361 2.80445 2.82991 2.86250 2.89180 2.94645 2.95421 2.99232 3.01128 3.04178 3.10290 3.14232 3.16165 3.17675 3.18533 3.20291 3.23636 3.25009 3.29131 3.30788 3.31908 3.33328 3.33868 3.35142 3.36182 3.37996 3.38722 3.40461 3.43255 3.43951 3.44410 3.45335 3.46634 3.50900 3.51151 3.54059 3.54208 3.55117 3.56914 3.62176 3.70226 3.71371 3.74246 3.75228 3.78941 3.85833 3.87914 3.90299 3.99313 4.02077 4.03538 4.05268 4.07349 4.07921 4.09907 4.11315 4.13742 4.14297 4.14733 4.17894 4.22569 4.26947 4.28296 4.30663 4.31315 4.35189 4.36146 4.40537 4.53495 4.55787 4.58558 4.59536 4.63347 4.66259 4.66676 4.68116 4.70378 4.71974 4.72526 4.75244 4.76559 4.77220 4.80732 4.81461 4.82916 4.84604 4.86438 4.88107 4.89161 4.90630 4.91475 4.95093 4.96100 4.97044 4.99129 5.01027 5.04202 5.04734 5.07711 5.08668 5.09427 5.10638 5.11857 5.13998 5.14591 5.16049 5.17047 5.18125 5.19310 5.22297 5.24014 5.25757 5.26830 5.28348 5.28733 5.29414 5.30191 5.34612 5.38035 5.39497 5.40285 5.40988 5.42645 5.44461 5.45025 5.47498 5.49996 5.53233 5.57043 5.57556 5.58642 5.60657 5.61146 5.61857 5.63342 5.64429 5.68775 5.71442 5.72369 5.74182 5.74402 5.77320 5.84033 5.84472 5.90392 5.92746 5.94316 6.14643 6.40037 6.47051 6.49290 6.53082 6.55887 6.58444 6.64322 6.64809 6.65212 6.66536 6.68913 6.69586 6.70827 6.70952 6.73844 6.75198 6.77984 6.78744 6.81546 6.86220 6.87252 6.92793 6.95727 6.97449 6.98148 6.98627 7.00500 7.01526 7.03442 7.07296 7.08738 7.09325 7.12915 7.15755 7.21931 7.32006 7.35464 7.38963 7.45261 7.45637 7.65877 8.04739 8.06713 14.35686 14.37100 14.37894 14.38359 14.38649 14.39243 14.39452 14.39902 14.40541 14.40929 14.41720 14.44041 14.44324 14.45376 14.46567 14.47204 14.47268 14.53829 14.64987 14.66357 14.66687 14.66971 14.81089 14.82985 14.90763 14.93730 14.96214 15.04481 15.05391 15.05458 16.03980 19.33990 19.34444 19.35837 19.37497 19.39182 19.40599 19.42758 19.43535 19.46757 19.51281 19.53589 19.53821 19.58065 19.62195 19.64067 49.96670 49.96980 50.00709 50.03133 50.03742 50.15973 66.98546 67.05403 67.06529 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 1.243107 -0.493615 -0.447744 -0.423399 -1.053854 0.381668 0.705773 0.290385 0.295307 0.298125 -0.714415 0.322812 -0.763764 0.642439 0.659633 0.679539 -0.695045 0.378368 -0.743538 0.437885 -0.606250 0.301983 0.304599 1.00000 -4.7130 5.6157 0.7748 7.3722 -24.0230 -46.6094 -57.4316 2.9934 5.7242 -1.3536 18.6650 -3.9214 -14.7436 2.9934 5.7242 -1.3536 -85.9588 23.0582 7.4566 -28.5421 -9.6780 43.0743 8.1090 6.6605 -20.1511 -1.5069 -947.4852 -779.0575 -199.3329 30.8917 12.1055 6.4313 -18.5050 20.7964 2.8533 -409.0312 -238.8848 -168.5432 -23.3804 33.0486 -12.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.057757 RMSD=7.586e-09 Dipole=1.377332,-2.271155,1.1650459 Quadrupole=9.5111492,-1.9959685,-7.5151807,-5.8560812,-8.65095,-0.3098583 PG=C01 [X(B1F3H13O6)] 0 0.549249244 1.0284908372 -0.6722052143 0 -0.1967042648 0.080019786 -1.4575237474 0 -0.107731878 2.2809873355 -0.7722263532 0 0.5293246974 0.5937149057 0.672683417 0 1.9260377567 1.105392538 -1.1135560987 0 -1.7229661196 -0.3420900181 -0.7675207173 0 2.6870814136 -0.1051866941 -0.9389839185 0 0.9040992879 -2.7590360317 0.3909204795 0 -2.9083175637 2.4316881927 1.0795510638 0 -0.9839957056 -0.7450736691 2.3579629365 0 3.1515113324 -1.0358608402 -0.7583688114 0 3.9951009407 -0.8861447389 -0.3012635813 0 -2.4983517481 -0.3443196182 -0.1578522197 0 -2.6797105474 0.6573185139 0.0301284015 0 2.517075438 -1.5443941791 -0.1207005995 0 -2.1697934744 -0.776869318 0.7175439217 0 -2.7590898631 2.1610327842 0.1636251883 0 -1.8479195317 2.4315725181 -0.0489268899 0 1.4584377055 -2.0909612641 0.8174364189 0 0.8863055664 -1.3124142551 0.9289131036 0 -1.640685439 -1.3698916958 2.0182453292 0 -1.140187598 -2.1779457103 1.835616976 0 2.0101036549 1.4362964462 -2.0175293298