Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF54 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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7373,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141965/Gau-18169.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141965/" 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/ CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3882 1.4302 1.3965 1.4625 1.666 1.3886 0.965 1.0687 0.9866 0.9651 0.9651 0.9657 1.0382 1.0378 1.4712 0.9694 1.0407 1.477 1.4659 0.9651 0.9655 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.1654 109.8791 108.3591 108.3751 108.5879 112.4227 126.9658 121.3561 113.1927 109.2073 108.8465 106.1464 109.2931 108.0306 108.0321 107.486 108.6979 104.7607 109.1204 108.0442 104.7275 105.3043 108.743 104.8058 106.1761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.698 181.7227 176.7561 177.6534 179.1891 177.4849 178.671 178.5103 180.3314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 74.7587 -44.8965 -167.292 -43.0097 -175.869 -161.4697 65.671 78.6258 -54.2336 -83.1472 33.4962 132.3264 16.7015 -92.8731 151.502 -130.873 -16.9432 113.3457 -132.7245 -113.573 -2.3428 3.2587 114.4889 -100.9929 10.8573 142.9036 -105.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.6405275172 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= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 77 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00017 0.00042 0.00146 0.00183 0.00470 0.00644 0.00845 0.01337 0.01593 0.01978 0.02416 0.02550 0.02746 0.03276 0.03772 0.04052 0.04386 0.05247 0.05366 0.05617 0.05774 0.06601 0.07512 0.07665 0.08106 0.08905 0.09387 0.09875 0.10818 0.11223 0.11624 0.12339 0.13468 0.14972 0.15308 0.15720 0.16123 0.16431 0.16691 0.17737 0.21702 0.23786 0.29460 0.35506 0.37827 0.40244 0.40860 0.43986 0.44965 0.47843 0.49366 0.53749 0.54117 0.54347 0.54687 0.54971 0.55876 0.56627 0.61469 0.91618 1.33932 -1.88703033e-05 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 2.67182 2.70970 2.69102 2.73243 3.24155 2.73682 1.82545 1.98950 1.86269 1.82697 1.82782 1.82696 1.94424 1.95395 2.87166 1.83414 1.95604 2.85805 2.84884 1.82797 1.84069 1.83928 1.89131 1.89483 1.90365 1.87929 1.93453 1.95867 2.00786 2.03839 1.96293 1.93652 1.89747 1.84123 1.90924 1.90361 1.84246 1.90079 1.94052 1.83754 1.93801 1.94102 1.84387 1.76417 1.95397 1.84602 1.76205 3.03813 2.90397 3.15233 3.01256 2.96985 3.15929 3.17227 3.10703 3.06245 3.12324 0.95952 -1.08689 3.04785 -0.90469 3.11014 -2.98561 1.02921 1.19568 -1.07268 -1.48538 0.50399 2.40680 0.38192 -1.60225 2.65605 -2.21777 -0.17055 2.06266 -2.17331 -2.02645 -0.08940 -0.00593 1.93113 -1.95063 -0.02177 2.32263 -2.03169 0.00005 0.00004 0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00010 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00004 -0.00006 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00015 0.00007 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00005 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00012 0.00008 -0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00000 -0.00002 0.00005 -0.00004 -0.00002 0.00003 0.00005 -0.00015 0.00002 0.00002 0.00002 -0.00008 0.00005 -0.00009 0.00006 -0.00012 -0.00023 -0.00025 -0.00025 0.00031 0.00016 0.00032 0.00017 0.00031 0.00016 0.00006 0.00002 -0.00028 -0.00024 -0.00014 -0.00009 -0.00018 -0.00016 -0.00016 -0.00014 0.00010 0.00010 0.00010 0.00010 0.00018 0.00017 0.00025 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00015 0.00007 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00005 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00012 0.00008 -0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00000 -0.00002 0.00005 -0.00004 -0.00002 0.00003 0.00005 -0.00015 0.00002 0.00002 0.00002 -0.00008 0.00005 -0.00009 0.00006 -0.00012 -0.00023 -0.00025 -0.00025 0.00031 0.00016 0.00032 0.00017 0.00031 0.00016 0.00006 0.00002 -0.00028 -0.00024 -0.00014 -0.00009 -0.00018 -0.00016 -0.00016 -0.00014 0.00010 0.00010 0.00010 0.00010 0.00018 0.00017 0.00025 0.00025 2.67182 2.70969 2.69103 2.73244 3.24169 2.73689 1.82546 1.98947 1.86267 1.82698 1.82783 1.82696 1.94423 1.95395 2.87169 1.83414 1.95606 2.85799 2.84876 1.82797 1.84071 1.83928 1.89130 1.89485 1.90363 1.87929 1.93455 1.95865 2.00798 2.03847 1.96292 1.93657 1.89748 1.84119 1.90925 1.90359 1.84244 1.90078 1.94048 1.83755 1.93804 1.94102 1.84385 1.76422 1.95393 1.84599 1.76208 3.03818 2.90382 3.15235 3.01258 2.96988 3.15921 3.17232 3.10694 3.06251 3.12312 0.95929 -1.08714 3.04760 -0.90438 3.11029 -2.98530 1.02938 1.19599 -1.07252 -1.48532 0.50401 2.40652 0.38168 -1.60239 2.65595 -2.21795 -0.17072 2.06250 -2.17345 -2.02635 -0.08930 -0.00583 1.93122 -1.95045 -0.02160 2.32289 -2.03144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000025 0.001197 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.156980e-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 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4139 1.4339 1.424 1.4459 1.7154 1.4483 0.966 1.0528 0.9857 0.9668 0.9672 0.9668 1.0288 1.034 1.5196 0.9706 1.0351 1.5124 1.5075 0.9673 0.9741 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.364 108.5657 109.0711 107.6752 110.8404 112.2235 115.042 116.791 112.4674 110.9544 108.7169 105.4945 109.3911 109.0689 105.5652 108.9071 111.1839 105.2832 111.0399 111.2125 105.6459 101.0797 111.9543 105.7689 100.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 5 3 11 11 13 5 3 11 11 6 7 12 15 16 6 7 12 15 13 11 17 19 21 13 11 17 19 22 20 2 1 1 22 20 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.3853 180.6151 172.6068 170.1601 181.0141 181.7577 178.0195 175.4654 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 54.9762 -62.2742 174.629 -51.8348 178.1977 -171.063 58.9695 68.5076 -61.4599 -85.1058 28.8763 137.8997 21.8823 -91.8022 152.1803 -127.0687 -9.772 118.1816 -124.5217 -116.1071 -5.1221 -0.3396 110.6454 -111.7631 -1.2474 133.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189791920 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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7374,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; 0.000000 1.388164 0.000000 1.430235 2.296992 0.000000 1.396545 2.279419 2.292425 0.000000 1.462545 2.311922 2.349076 2.376458 0.000000 2.486094 2.780952 3.642367 3.139297 1.388565 0.000000 2.772536 3.303483 1.666025 3.046180 3.961547 5.206518 0.000000 4.668344 4.948774 4.509323 3.824157 6.022840 6.901618 3.444081 0.000000 5.906362 5.716195 4.981194 6.180712 7.190593 8.258295 3.568353 4.539507 0.000000 4.449121 3.761975 5.821758 4.496649 4.417294 3.462994 6.880297 7.265587 9.081572 0.000000 3.663371 4.101600 2.647050 3.704072 4.908416 6.131527 0.986631 2.971093 2.956905 7.576250 0.000000 4.119153 4.222676 3.189266 4.279646 5.432211 6.569273 1.647151 3.195668 2.001500 7.696519 1.038211 0.000000 3.447539 3.479894 4.670538 3.965278 2.457111 1.068690 6.201178 7.678610 9.128073 2.960620 7.109328 7.494351 0.000000 4.036112 4.003586 5.105839 4.756121 2.904628 1.650218 6.700349 8.468019 9.553794 3.573216 7.645071 7.998281 0.969422 0.000000 3.736290 4.231572 3.030613 3.385597 5.043993 6.190112 1.618646 1.998955 3.520028 7.381110 1.037821 1.693208 7.127829 7.770581 0.000000 3.549246 3.204444 4.860221 4.011820 2.942508 1.706930 6.261797 7.487979 8.916505 1.997808 7.121336 7.386917 1.040664 1.621425 7.105457 0.000000 5.098777 4.828283 4.313320 5.358687 6.427517 7.433925 2.994717 3.960010 0.965077 8.127280 2.508947 1.471165 8.272880 8.729720 3.004640 8.020041 0.000000 4.964748 4.521233 4.215513 5.451340 6.206769 7.147232 3.189432 4.667949 1.528857 7.841845 2.980431 2.006462 7.947674 8.320919 3.611753 7.668110 0.965103 0.000000 4.222263 4.755115 3.940590 3.375912 5.495762 6.481552 2.915976 0.965076 4.660370 7.287105 2.513608 3.040103 7.328954 8.097486 1.476963 7.265802 4.114017 4.785269 0.000000 3.600509 4.210346 3.598408 2.561438 4.805297 5.699764 2.986948 1.528862 5.279174 6.491945 2.901249 3.502320 6.507886 7.315027 1.966341 6.459422 4.618574 5.152549 0.965540 0.000000 4.105928 3.314181 5.412563 4.452267 3.967962 2.993377 6.573488 7.402028 8.763374 0.965682 7.333337 7.424171 2.506073 2.958266 7.269991 1.465929 7.828671 7.449996 7.369038 6.614903 0.000000 3.575748 2.569050 4.799288 3.987939 3.738404 3.074264 5.831102 6.688200 7.837803 1.530112 6.552857 6.568107 2.913386 3.400717 6.521063 1.967164 6.901392 6.513639 6.698197 6.014113 0.965497 0.000000 2.044961 3.170382 2.629970 2.599366 0.964983 1.934154 4.172029 6.196311 7.602035 5.109518 5.084656 5.755606 2.927462 3.353672 5.173386 3.602701 6.894569 6.762454 5.553319 4.851893 4.749955 4.605110 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:-.5444,-.3935,-.4141;-.7667,.928,-.052;.5799,-.4559,-1.2959;-.2566,-1.1549,.7207;-1.7244,-.8803,-1.128;-3.0079,-.5928,-.6829;2.1863,-.2968,-.8839;3.1762,-.8225,2.3727;4.7857,2.1384,-.6687;-3.7939,1.2175,2.1627;3.1152,-.2986,-.5512;3.4315,.6833,-.4344;-3.9909,-.3488,-.3419;-4.5056,-.0428,-1.1043;3.0885,-.763,.3766;-3.9128,.448,.3229;3.9241,2.0561,-.2419;3.3523,2.6674,-.7223;2.9675,-1.456,1.6752;2.0248,-1.6359,1.7812;-3.7429,1.561,1.2616;-2.83,1.8594,1.1626;-1.6703,-1.8159,-1.3581; 1.2912910 0.3612605 0.3449987 -24.65435 -24.64511 -24.64334 -19.18689 -19.18439 -19.15975 -19.15965 -19.15867 -19.13469 -6.85795 -1.20730 -1.16438 -1.15881 -1.09048 -1.09015 -1.05012 -1.04726 -1.04274 -1.01966 -0.59969 -0.58585 -0.58539 -0.58095 -0.57379 -0.55932 -0.55856 -0.55776 -0.53519 -0.50965 -0.50361 -0.45720 -0.44876 -0.43143 -0.42673 -0.42304 -0.41972 -0.40922 -0.40510 -0.39776 -0.39024 -0.37457 -0.36732 -0.35854 -0.35604 -0.35134 -0.33572 -0.00994 0.00743 0.02091 0.02444 0.05493 0.06190 0.07447 0.09060 0.10863 0.11200 0.11769 0.12697 0.13146 0.13767 0.13957 0.14585 0.15132 0.15509 0.16158 0.17030 0.17381 0.18168 0.18301 0.18996 0.19906 0.20495 0.20876 0.21301 0.22031 0.22539 0.23662 0.24913 0.25100 0.25811 0.26480 0.27465 0.27793 0.28802 0.29013 0.29631 0.30075 0.30733 0.32336 0.32590 0.34361 0.35062 0.35431 0.36126 0.36567 0.38410 0.39911 0.42114 0.43179 0.45126 0.47413 0.47586 0.48261 0.48702 0.49740 0.49984 0.51006 0.52272 0.52427 0.54000 0.54430 0.56177 0.58717 0.58919 0.59852 0.61005 0.63010 0.65541 0.67854 0.75413 0.89179 0.90309 0.91158 0.91890 0.92714 0.94019 0.95314 0.96745 0.97481 0.98916 0.99767 1.00077 1.01366 1.01986 1.03413 1.05415 1.07256 1.08536 1.10133 1.15237 1.17185 1.18367 1.19923 1.22924 1.25081 1.26705 1.27743 1.28714 1.30230 1.32563 1.33278 1.34266 1.35975 1.36668 1.38330 1.39122 1.40722 1.41700 1.42018 1.43299 1.44084 1.44761 1.46174 1.47490 1.49623 1.50863 1.53126 1.55652 1.58772 1.59440 1.61501 1.63409 1.63852 1.65439 1.65993 1.67525 1.74486 1.76989 1.80307 1.82603 1.85991 1.86304 1.90775 1.94754 1.95548 1.96258 1.98053 1.99350 2.01177 2.02301 2.02958 2.05356 2.06334 2.12197 2.13358 2.22846 2.25102 2.29451 2.31946 2.33747 2.34712 2.39467 2.45940 2.55326 2.55975 2.58466 2.59051 2.60066 2.61119 2.65637 2.66724 2.72410 2.76114 2.76673 2.81944 2.82574 3.09886 3.10503 3.10947 3.13622 3.16067 3.16963 3.17873 3.19420 3.25086 3.26321 3.26631 3.27981 3.28375 3.28898 3.29454 3.30123 3.48159 3.49153 3.50525 3.63336 3.67770 3.68763 3.77107 3.78843 3.79908 3.81072 3.81899 3.81993 3.83281 3.85158 3.85535 3.86407 3.87241 3.87692 3.88131 3.90366 3.91614 3.96929 3.99570 4.09592 4.23544 4.26090 4.38214 4.64836 4.66247 4.93229 4.94513 4.95697 5.00567 5.08348 5.11753 5.26370 5.31935 5.35644 5.38665 5.52309 5.57851 5.57968 5.58384 5.68320 5.72667 5.80246 5.85404 6.29048 6.29531 6.35076 6.39579 6.43269 6.44977 6.52832 6.57147 6.65113 14.55969 49.83577 49.83828 49.86320 49.88403 49.89474 49.93176 66.82582 66.83198 66.83562 1-A. 0.6190 3.7468 1.3743 4.0386 17.1546 -48.9561 -43.6232 17.0245 -0.3982 -1.1693 42.2961 -23.8145 -18.4816 17.0245 -0.3982 -1.1693 15.0495 23.3861 40.5022 28.9330 83.7524 -30.1114 -11.6362 6.8324 -22.8976 -39.7741 -1389.5108 -443.5881 -292.0550 362.4105 -25.4101 155.8200 -16.6395 2.0822 5.3278 -454.4823 -288.4904 -127.9287 -71.2325 -62.6338 -3.0022 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9298,-2.8313; 0.000000 1.413864 0.000000 1.433911 2.309234 0.000000 1.424024 2.304114 2.307354 0.000000 1.445938 2.329314 2.371094 2.382463 0.000000 2.464948 2.806972 3.700842 3.019232 1.448261 0.000000 2.660977 2.934353 1.715353 3.002401 3.946593 5.113089 0.000000 4.058022 3.777724 4.369653 3.331287 5.403900 5.839210 3.485603 0.000000 5.745496 5.154709 5.053926 6.196479 6.990103 7.900735 3.621204 4.808493 0.000000 4.088602 3.365910 5.427748 3.955301 4.325819 3.481067 5.944506 4.655022 7.662573 0.000000 3.455151 3.517575 2.683107 3.553533 4.821983 5.892068 0.985692 3.059187 3.033505 6.252073 0.000000 3.895271 3.598950 3.205831 4.200458 5.236545 6.225112 1.637367 3.331925 2.075352 6.322056 1.028849 0.000000 3.362022 3.432486 4.679805 3.722003 2.497706 1.052800 5.985425 6.257911 8.581797 3.048157 6.696681 6.975502 0.000000 4.022696 4.002886 5.234052 4.582698 2.988377 1.648666 6.611117 7.104644 9.068656 3.664033 7.363243 7.572679 0.970586 0.000000 3.372658 3.403976 2.988144 3.102794 4.806318 5.711090 1.607874 2.068864 3.605295 5.674406 1.033985 1.683466 6.423094 7.177647 0.000000 3.353577 3.041855 4.737260 3.653676 2.897820 1.662721 5.809508 5.686022 8.096619 2.072955 6.412884 6.592572 1.035093 1.632341 6.068033 0.000000 4.896933 4.218396 4.347538 5.381309 6.141840 6.987686 3.026960 4.158358 0.967243 6.713263 2.548084 1.519618 7.640321 8.132331 3.037303 7.135914 0.000000 4.817109 4.058316 4.263965 5.540417 5.913435 6.748028 3.244478 4.800566 1.537698 6.702828 3.042948 2.073748 7.403256 7.792954 3.636660 6.931757 0.967320 0.000000 3.617561 3.661630 3.758385 2.801188 4.980937 5.595995 2.888447 0.966791 4.841263 5.005578 2.539368 3.090897 6.140772 7.004128 1.512413 5.715106 4.220634 4.840062 0.000000 2.853846 3.051735 3.257756 1.877799 4.135604 4.686101 2.855791 1.546417 5.349292 4.342223 2.841549 3.454160 5.228296 6.111824 1.949970 4.863456 4.621958 5.084370 0.974054 0.000000 3.642230 2.812378 4.960527 3.844808 3.747069 2.902776 5.620651 4.913182 7.347881 0.966784 6.030453 6.046592 2.533487 3.030492 5.598835 1.507540 6.383144 6.245882 5.178017 4.485678 0.000000 2.896906 1.909572 4.129658 3.192269 3.293944 2.829427 4.676761 4.174622 6.416921 1.547071 5.073535 5.076540 2.821564 3.403793 4.681592 1.943665 5.451198 5.336560 4.395135 3.740884 0.973305 0.000000 2.022729 3.186217 2.601172 2.636294 0.965988 2.007793 4.252367 5.877535 7.544192 5.080342 5.158949 5.707339 3.008920 3.472756 5.166009 3.601197 6.749188 6.561449 5.330006 4.475577 4.584486 4.177722 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:-.5428,-.8408,-.1885;-.3743,.4912,-.6318;.5531,-1.623,-.6816;-.4798,-.8566,1.234;-1.802,-1.3484,-.6859;-2.9771,-.5406,-.4331;2.1101,-1.029,-.275;1.8375,1.271,2.3299;4.6422,1.2094,-1.5754;-2.4359,2.5747,1.0229;2.8875,-.5808,.1329;3.2075,.1654,-.499;-3.7623,.1272,-.2188;-4.3493,.1844,-.9897;2.5356,-.1608,1.0097;-3.3118,1.0474,-.0713;3.6969,1.2953,-1.3895;3.2636,1.2688,-2.254;1.8473,.306,2.273;.9267,.044,2.0923;-2.4326,2.2586,.1093;-1.5514,1.8704,-.0331;-1.9545,-2.2684,-.434; 1.1683333 0.4618703 0.4400993 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.29D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 2.43547013e-01 1.47408836e+00 5.40682286e-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 -0.003951246 -0.002463491 -0.007554068 -0.007022392 0.005049626 0.006723397 0.004759342 0.005019356 -0.002269330 0.006566870 -0.006516847 0.003501271 -0.000293273 -0.001009350 -0.001309259 0.000840995 0.001092730 0.000700211 0.000031193 -0.000104632 -0.000075012 0.000620335 0.000186240 0.002881499 0.002351084 0.001769430 0.000444095 -0.000297928 -0.001943480 0.001388763 -0.000034741 -0.000385901 -0.000576723 0.000651724 -0.002054260 -0.001628313 -0.001967813 -0.000038725 0.000035633 -0.000724300 -0.000396435 -0.001061639 -0.000233527 0.002074934 -0.001025168 0.001003625 -0.001092939 -0.001885275 -0.000254596 0.000351889 0.001544764 -0.002858143 0.000802178 0.000070663 0.001647684 -0.000546026 -0.000176706 -0.002680564 -0.002658217 -0.001430259 -0.001714140 -0.000216720 0.000986648 0.002106660 0.002872796 0.000684345 0.001453152 0.000207842 0.000030462 0.007554068 0.002561836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017165884769 -784.017166223671 -0.000000338902 -784.017166225647 -0.000000001976 -784.017166226726 -0.000000001079 -784.017166226806 -0.000000000079 -784.017166227 5 7.814097839932e+02 -3.196710635689e+03 9.557634255813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT54754.500S Wed Jun 28 22:59:00 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 1.052960 -0.467367 -0.491900 -0.439192 -0.852776 0.612835 0.393651 0.331087 0.346960 0.338109 -0.688945 0.570178 -0.649839 0.363563 0.537346 0.544116 -0.637450 0.343166 -0.607539 0.344957 -0.616560 0.343688 0.328953 1.00000 -24.65919 -24.65546 -24.65274 -19.19706 -19.19329 -19.15702 -19.15313 -19.15156 -19.13906 -6.86860 -1.21084 -1.16872 -1.16472 -1.09827 -1.09642 -1.04375 -1.04002 -1.03709 -1.02494 -0.60022 -0.59685 -0.59000 -0.58217 -0.58170 -0.55886 -0.55596 -0.55465 -0.53868 -0.51206 -0.50721 -0.45791 -0.44803 -0.43932 -0.42679 -0.42610 -0.41920 -0.41045 -0.40808 -0.40210 -0.39744 -0.38227 -0.37551 -0.35586 -0.35250 -0.34803 -0.34056 -0.01042 0.01059 0.01963 0.02743 0.05648 0.06654 0.07393 0.09612 0.11236 0.11661 0.12015 0.12565 0.13017 0.13793 0.14673 0.14909 0.15656 0.15990 0.16573 0.16907 0.17641 0.18487 0.18617 0.18916 0.20082 0.20667 0.21163 0.21483 0.22459 0.23774 0.24531 0.25124 0.25176 0.26377 0.26963 0.27364 0.27727 0.27794 0.28738 0.29110 0.30337 0.30901 0.32047 0.33262 0.33630 0.34057 0.35063 0.36803 0.38323 0.39607 0.41369 0.43257 0.45792 0.46303 0.47565 0.48330 0.48577 0.49844 0.50678 0.50919 0.51258 0.52144 0.52817 0.53174 0.54661 0.55862 0.57552 0.58734 0.60690 0.62013 0.64127 0.65275 0.67666 0.74184 0.90197 0.91520 0.91849 0.92851 0.93791 0.94302 0.96006 0.97543 0.98258 0.99297 1.00380 1.01632 1.02544 1.03791 1.04067 1.05880 1.07246 1.08205 1.09187 1.16051 1.17901 1.18453 1.20948 1.23164 1.24482 1.25619 1.26538 1.27347 1.29830 1.32498 1.34015 1.35234 1.36210 1.36643 1.37470 1.38778 1.40135 1.41097 1.42267 1.43410 1.44644 1.45567 1.45922 1.48281 1.49071 1.51275 1.54296 1.56718 1.57690 1.59340 1.59934 1.62592 1.64149 1.64776 1.66744 1.72472 1.73771 1.76430 1.79554 1.81954 1.84654 1.85622 1.90777 1.94412 1.96414 1.97456 1.99314 2.00548 2.01769 2.04500 2.05131 2.10315 2.16040 2.17553 2.18435 2.20758 2.24856 2.27202 2.29501 2.36007 2.38279 2.40495 2.45288 2.55386 2.55989 2.56483 2.61863 2.63210 2.65312 2.67963 2.70367 2.71196 2.74394 2.75670 2.80243 2.82792 3.09444 3.10525 3.11745 3.12204 3.13180 3.15084 3.18463 3.19278 3.21229 3.25031 3.25389 3.27933 3.28149 3.29015 3.31449 3.32036 3.47866 3.49909 3.51302 3.65435 3.67668 3.68458 3.76668 3.79013 3.80106 3.81254 3.81374 3.82533 3.83029 3.84535 3.85402 3.85722 3.86139 3.87271 3.88420 3.89629 3.91238 3.94375 3.95610 4.08448 4.20936 4.22034 4.35724 4.63860 4.64611 4.94598 4.95512 4.96161 5.00673 5.08728 5.11091 5.25866 5.32781 5.34631 5.37452 5.51682 5.58082 5.59605 5.60058 5.65509 5.67851 5.74750 5.76458 6.28290 6.32659 6.37104 6.41944 6.45011 6.50155 6.57456 6.58491 6.62357 14.52732 49.83141 49.83398 49.86652 49.87946 49.89329 49.92667 66.82045 66.82974 66.84540 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 0.975467 -0.441431 -0.453464 -0.457463 -0.765429 0.562382 0.379112 0.327786 0.349037 0.337125 -0.638247 0.567605 -0.595657 0.372912 0.529043 0.530010 -0.652899 0.343318 -0.632116 0.334624 -0.642616 0.341288 0.329613 1.00000 -2.00329337e-01 1.71390560e+00 -9.40449678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5092 4.3563 -2.3904 4.9951 7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617 39.1850 -20.2778 -18.9071 8.3002 -9.6259 6.1617 10.1124 -6.5284 -26.9798 -15.8849 39.1245 -97.1480 21.7168 32.1445 18.7543 -18.8598 -773.8807 -517.1975 -418.0698 127.4182 -127.4383 34.4092 51.2088 -106.0310 1.3618 -372.8247 -236.1860 -130.2832 -16.4763 -31.6661 38.3472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171662 5.478E-9 2.567E-5 2.1449702,4.1884791,-6.3334493,22.4928287,12.5523952,7.244112 C01 [X(B1F3H13O6)] -1.3008912 0.9156748 1.1538074 0.000030455 0.000015860 0.000009938 -0.000043548 0.000000986 0.000037744 0.000006981 0.000004609 -0.000013942 0.000006990 -0.000058173 -0.000000367 -0.000041378 0.000017891 -0.000013923 -0.000011924 -0.000010489 0.000036587 0.000030043 -0.000024977 0.000014881 -0.000002877 -0.000010063 0.000014489 0.000033560 -0.000002259 -0.000022524 0.000016196 -0.000003558 0.000013360 -0.000016355 0.000018528 0.000052622 0.000035034 0.000001315 -0.000041707 0.000001892 0.000026717 0.000023805 -0.000012784 0.000014774 0.000018185 0.000015382 0.000007664 -0.000070217 0.000003180 -0.000019916 -0.000012196 -0.000013482 -0.000047862 -0.000027171 0.000003871 0.000025498 0.000008675 0.000045262 0.000026153 0.000009021 -0.000047104 -0.000025313 -0.000025342 -0.000020683 0.000050403 -0.000023939 -0.000003107 0.000003307 0.000025947 -0.000015604 -0.000011097 -0.000013927 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9299,-2.8313; Gaussian 16 GINC-DEPAZ12 LAMSABHI Optimization basicity/ CONF54 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9298,-2.8313; Optimization basicity/ CONF54 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/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4139 1.4339 1.424 1.4459 1.7154 1.4483 0.966 1.0528 0.9857 0.9668 0.9672 0.9668 1.0288 1.034 1.5196 0.9706 1.0351 1.5124 1.5075 0.9673 0.9741 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.364 108.5657 109.0711 107.6752 110.8404 112.2235 115.042 116.791 112.4674 110.9544 108.7169 105.4945 109.3911 109.0689 105.5652 108.9071 111.1839 105.2832 111.0399 111.2125 105.6459 101.0797 111.9543 105.7689 100.9579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.3853 180.6151 172.6068 170.1601 181.0141 181.7577 178.0195 175.4654 178.9487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 54.9762 -62.2742 174.629 -51.8348 178.1977 -171.063 58.9695 68.5076 -61.4599 -85.1058 28.8763 137.8997 21.8823 -91.8022 152.1803 -127.0687 -9.772 118.1816 -124.5217 -116.1071 -5.1221 -0.3396 110.6454 -111.7631 -1.2474 133.0771 -116.4071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00207 0.00054 0.00066 0.00176 0.00257 0.00451 0.00680 0.00701 0.01007 0.01162 0.01231 0.01329 0.01510 0.01948 0.01998 0.02037 0.02371 0.02456 0.02782 0.02888 0.03249 0.03470 0.03717 0.03789 0.04114 0.04272 0.04409 0.04548 0.04752 0.04831 0.05880 0.07152 0.07447 0.07591 0.07922 0.08442 0.08792 0.08814 0.09144 0.09262 0.09927 0.13782 0.16703 0.19262 0.24221 0.25572 0.29261 0.30908 0.34219 0.34526 0.35676 0.38607 0.43399 0.47928 0.48638 0.50927 0.52068 0.52191 0.52231 0.52238 0.52382 0.65665 0.73797 Angle between quadratic step and forces= 77.26 degrees. 1 2 3 0.00538827 0.00001258 0.00000000 0.00000602 0.00000042 0.00000042 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 2.67182 2.70970 2.69102 2.73243 3.24155 2.73682 1.82545 1.98950 1.86269 1.82697 1.82782 1.82696 1.94424 1.95395 2.87166 1.83414 1.95604 2.85805 2.84884 1.82797 1.84069 1.83928 1.89131 1.89483 1.90365 1.87929 1.93453 1.95867 2.00786 2.03839 1.96293 1.93652 1.89747 1.84123 1.90924 1.90361 1.84246 1.90079 1.94052 1.83754 1.93801 1.94102 1.84387 1.76417 1.95397 1.84602 1.76205 3.03813 2.90397 3.15233 3.01256 2.96985 3.15929 3.17227 3.10703 3.06245 3.12324 0.95952 -1.08689 3.04785 -0.90469 3.11014 -2.98561 1.02921 1.19568 -1.07268 -1.48538 0.50399 2.40680 0.38192 -1.60225 2.65605 -2.21777 -0.17055 2.06266 -2.17331 -2.02645 -0.08940 -0.00593 1.93113 -1.95063 -0.02177 2.32263 -2.03169 0.00005 0.00004 0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00010 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00004 -0.00006 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 0.00007 0.00017 0.00034 0.00011 0.00003 -0.00011 -0.00006 0.00003 0.00003 0.00005 -0.00001 -0.00021 -0.00039 0.00001 0.00009 0.00040 -0.00086 0.00002 0.00008 -0.00001 0.00016 0.00007 -0.00021 0.00009 -0.00018 0.00008 0.00166 0.00017 0.00009 0.00004 -0.00010 -0.00068 -0.00005 -0.00015 -0.00003 -0.00015 -0.00117 -0.00003 0.00211 0.00019 0.00019 0.00088 -0.00033 -0.00018 0.00037 0.00038 -0.00078 0.00039 0.00009 0.00006 -0.00054 0.00280 -0.00163 0.00090 -0.00071 -0.00021 -0.00042 -0.00046 0.00078 0.00046 0.00082 0.00051 0.00078 0.00047 0.00414 0.00292 0.00165 0.00195 0.00224 0.00254 -0.00239 -0.00148 -0.00147 -0.00056 -0.00707 -0.00630 -0.00786 -0.00710 -0.00159 -0.00162 -0.00119 -0.00122 0.00016 0.00001 0.00007 0.00017 0.00034 0.00011 0.00003 -0.00011 -0.00006 0.00003 0.00003 0.00005 -0.00001 -0.00021 -0.00039 0.00001 0.00009 0.00040 -0.00086 0.00002 0.00008 -0.00001 0.00016 0.00007 -0.00021 0.00009 -0.00018 0.00008 0.00166 0.00017 0.00009 0.00004 -0.00010 -0.00068 -0.00005 -0.00015 -0.00003 -0.00015 -0.00117 -0.00003 0.00211 0.00019 0.00019 0.00088 -0.00033 -0.00018 0.00037 0.00038 -0.00078 0.00039 0.00009 0.00006 -0.00054 0.00280 -0.00163 0.00090 -0.00071 -0.00021 -0.00042 -0.00046 0.00078 0.00046 0.00082 0.00051 0.00078 0.00047 0.00414 0.00293 0.00165 0.00195 0.00224 0.00254 -0.00239 -0.00148 -0.00147 -0.00056 -0.00707 -0.00630 -0.00786 -0.00710 -0.00159 -0.00162 -0.00119 -0.00122 2.67198 2.70970 2.69108 2.73260 3.24189 2.73693 1.82548 1.98940 1.86262 1.82700 1.82786 1.82701 1.94423 1.95374 2.87128 1.83416 1.95613 2.85845 2.84798 1.82799 1.84078 1.83927 1.89147 1.89490 1.90345 1.87937 1.93435 1.95875 2.00952 2.03855 1.96302 1.93656 1.89737 1.84054 1.90918 1.90346 1.84243 1.90064 1.93935 1.83751 1.94012 1.94122 1.84406 1.76505 1.95364 1.84584 1.76241 3.03850 2.90319 3.15272 3.01265 2.96991 3.15875 3.17507 3.10539 3.06335 3.12254 0.95931 -1.08731 3.04739 -0.90391 3.11060 -2.98479 1.02972 1.19647 -1.07221 -1.48124 0.50691 2.40845 0.38387 -1.60001 2.65859 -2.22015 -0.17203 2.06119 -2.17387 -2.03352 -0.09570 -0.01379 1.92403 -1.95222 -0.02339 2.32144 -2.03291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000025 0.020187 0.005393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.357581e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 675.5294911541 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) -0.0209471769 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413864 0.000000 1.433911 2.309234 0.000000 1.424024 2.304114 2.307354 0.000000 1.445938 2.329314 2.371094 2.382463 0.000000 2.464948 2.806972 3.700842 3.019232 1.448261 0.000000 2.660977 2.934353 1.715353 3.002401 3.946593 5.113089 0.000000 4.058022 3.777724 4.369653 3.331287 5.403900 5.839210 3.485603 0.000000 5.745496 5.154709 5.053926 6.196479 6.990103 7.900735 3.621204 4.808493 0.000000 4.088602 3.365910 5.427748 3.955301 4.325819 3.481067 5.944506 4.655022 7.662573 0.000000 3.455151 3.517575 2.683107 3.553533 4.821983 5.892068 0.985692 3.059187 3.033505 6.252073 0.000000 3.895271 3.598950 3.205831 4.200458 5.236545 6.225112 1.637367 3.331925 2.075352 6.322056 1.028849 0.000000 3.362022 3.432486 4.679805 3.722003 2.497706 1.052800 5.985425 6.257911 8.581797 3.048157 6.696681 6.975502 0.000000 4.022696 4.002886 5.234052 4.582698 2.988377 1.648666 6.611117 7.104644 9.068656 3.664033 7.363243 7.572679 0.970586 0.000000 3.372658 3.403976 2.988144 3.102794 4.806318 5.711090 1.607874 2.068864 3.605295 5.674406 1.033985 1.683466 6.423094 7.177647 0.000000 3.353577 3.041855 4.737260 3.653676 2.897820 1.662721 5.809508 5.686022 8.096619 2.072955 6.412884 6.592572 1.035093 1.632341 6.068033 0.000000 4.896933 4.218396 4.347538 5.381309 6.141840 6.987686 3.026960 4.158358 0.967243 6.713263 2.548084 1.519618 7.640321 8.132331 3.037303 7.135914 0.000000 4.817109 4.058316 4.263965 5.540417 5.913435 6.748028 3.244478 4.800566 1.537698 6.702828 3.042948 2.073748 7.403256 7.792954 3.636660 6.931757 0.967320 0.000000 3.617561 3.661630 3.758385 2.801188 4.980937 5.595995 2.888447 0.966791 4.841263 5.005578 2.539368 3.090897 6.140772 7.004128 1.512413 5.715106 4.220634 4.840062 0.000000 2.853846 3.051735 3.257756 1.877799 4.135604 4.686101 2.855791 1.546417 5.349292 4.342223 2.841549 3.454160 5.228296 6.111824 1.949970 4.863456 4.621958 5.084370 0.974054 0.000000 3.642230 2.812378 4.960527 3.844808 3.747069 2.902776 5.620651 4.913182 7.347881 0.966784 6.030453 6.046592 2.533487 3.030492 5.598835 1.507540 6.383144 6.245882 5.178017 4.485678 0.000000 2.896906 1.909572 4.129658 3.192269 3.293944 2.829427 4.676761 4.174622 6.416921 1.547071 5.073535 5.076540 2.821564 3.403793 4.681592 1.943665 5.451198 5.336560 4.395135 3.740884 0.973305 0.000000 2.022729 3.186217 2.601172 2.636294 0.965988 2.007793 4.252367 5.877535 7.544192 5.080342 5.158949 5.707339 3.008920 3.472756 5.166009 3.601197 6.749188 6.561449 5.330006 4.475577 4.584486 4.177722 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:-.5428,-.8408,-.1885;-.3743,.4912,-.6318;.5531,-1.623,-.6816;-.4798,-.8566,1.234;-1.802,-1.3484,-.6859;-2.9771,-.5406,-.4331;2.1101,-1.029,-.275;1.8375,1.271,2.3299;4.6422,1.2094,-1.5754;-2.4359,2.5747,1.0229;2.8875,-.5808,.1329;3.2075,.1654,-.499;-3.7623,.1272,-.2188;-4.3493,.1844,-.9897;2.5356,-.1608,1.0097;-3.3118,1.0474,-.0713;3.6969,1.2953,-1.3895;3.2636,1.2688,-2.254;1.8473,.306,2.273;.9267,.044,2.0923;-2.4326,2.2586,.1093;-1.5514,1.8704,-.0331;-1.9545,-2.2684,-.434; 1.1683333 0.4618703 0.4400993 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= 2.29D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017166226821 -784.017166227 1 7.814097698369e+02 -3.196710639369e+03 9.557634434182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 2.81D+01 9.77D-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= 1.58D+00 1.36D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.84D-02 2.00D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.17D-05 7.88D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.08D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.32D-10 1.59D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.12D-13 3.32D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.51D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.253 1.292 79.233 -0.737 2.011 75.455 76.133 1.114 75.615 -0.432 1.946 72.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5956.500S Wed Jun 28 23:11:27 2023 -24.65919 -24.65546 -24.65274 -19.19706 -19.19329 -19.15702 -19.15313 -19.15156 -19.13906 -6.86860 -1.21084 -1.16872 -1.16472 -1.09827 -1.09642 -1.04375 -1.04002 -1.03709 -1.02494 -0.60022 -0.59685 -0.59000 -0.58217 -0.58170 -0.55886 -0.55596 -0.55465 -0.53868 -0.51206 -0.50721 -0.45791 -0.44803 -0.43932 -0.42679 -0.42610 -0.41920 -0.41045 -0.40808 -0.40210 -0.39744 -0.38227 -0.37551 -0.35586 -0.35250 -0.34803 -0.34056 -0.01042 0.01059 0.01963 0.02743 0.05648 0.06654 0.07393 0.09612 0.11236 0.11661 0.12015 0.12565 0.13017 0.13793 0.14673 0.14909 0.15656 0.15990 0.16573 0.16907 0.17641 0.18487 0.18617 0.18916 0.20082 0.20667 0.21163 0.21483 0.22459 0.23774 0.24531 0.25124 0.25176 0.26377 0.26963 0.27364 0.27727 0.27794 0.28738 0.29110 0.30337 0.30901 0.32047 0.33262 0.33630 0.34057 0.35063 0.36803 0.38323 0.39607 0.41369 0.43257 0.45792 0.46303 0.47565 0.48330 0.48577 0.49844 0.50678 0.50919 0.51258 0.52144 0.52817 0.53174 0.54661 0.55862 0.57552 0.58734 0.60690 0.62013 0.64127 0.65275 0.67666 0.74184 0.90197 0.91520 0.91849 0.92851 0.93791 0.94302 0.96006 0.97543 0.98258 0.99297 1.00380 1.01632 1.02544 1.03791 1.04067 1.05880 1.07246 1.08205 1.09187 1.16051 1.17901 1.18453 1.20948 1.23164 1.24482 1.25619 1.26538 1.27347 1.29830 1.32498 1.34015 1.35234 1.36210 1.36643 1.37470 1.38778 1.40135 1.41097 1.42267 1.43410 1.44644 1.45567 1.45922 1.48281 1.49071 1.51275 1.54296 1.56718 1.57690 1.59340 1.59934 1.62592 1.64149 1.64776 1.66744 1.72472 1.73771 1.76430 1.79554 1.81954 1.84654 1.85622 1.90777 1.94412 1.96414 1.97456 1.99314 2.00548 2.01769 2.04500 2.05131 2.10315 2.16040 2.17553 2.18435 2.20758 2.24856 2.27202 2.29501 2.36007 2.38279 2.40495 2.45288 2.55386 2.55989 2.56483 2.61863 2.63210 2.65312 2.67963 2.70367 2.71196 2.74394 2.75670 2.80243 2.82792 3.09444 3.10525 3.11745 3.12204 3.13180 3.15084 3.18463 3.19278 3.21230 3.25031 3.25389 3.27933 3.28149 3.29015 3.31449 3.32036 3.47866 3.49909 3.51302 3.65435 3.67668 3.68458 3.76668 3.79013 3.80106 3.81254 3.81374 3.82533 3.83029 3.84535 3.85402 3.85722 3.86139 3.87271 3.88420 3.89629 3.91239 3.94375 3.95610 4.08448 4.20936 4.22034 4.35724 4.63860 4.64611 4.94598 4.95512 4.96161 5.00673 5.08728 5.11091 5.25866 5.32781 5.34631 5.37452 5.51682 5.58082 5.59605 5.60058 5.65509 5.67851 5.74750 5.76458 6.28290 6.32659 6.37104 6.41944 6.45011 6.50155 6.57456 6.58491 6.62357 14.52732 49.83141 49.83398 49.86652 49.87946 49.89329 49.92667 66.82045 66.82974 66.84540 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 0.975468 -0.441431 -0.453464 -0.457463 -0.765429 0.562382 0.379112 0.327786 0.349036 0.337125 -0.638247 0.567605 -0.595656 0.372911 0.529042 0.530010 -0.652898 0.343317 -0.632116 0.334624 -0.642617 0.341288 0.329613 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 0.975468 -0.441431 -0.453464 -0.457463 -0.435816 0.837512 0.869647 0.039456 0.030295 0.035797 1.00000 -2.00330114e-01 1.71390509e+00 -9.40447878e-01 8.02525293e+01 1.29244724e+00 7.92328999e+01 -7.37112611e-01 2.01124489e+00 7.54547658e+01 -26.1492 -12.1683 -11.2138 -0.0010 -0.0008 0.0003 15.9133 22.1701 35.2131 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 -784.0171662 4.148E-9 2.567E-5 0.1714507 0.1893059 -783.8278604 -783.8269162 -783.8925107 2.1449714,4.1884777,-6.3334491,22.4928308,12.5523983,7.2441148 C01 [X(B1F3H13O6)] -1.3008908 0.9156728 1.1538073 2.4583615 0.1075236 0.1676785 0.0110428 2.2485746 0.01961 0.1166814 0.0144289 2.2850259 -0.8275885 0.070887 0.2648385 0.0917798 -0.733558 -0.198222 0.3218641 -0.1989006 -1.0479127 -1.1498131 -0.4403436 0.0174256 -0.430095 -0.9082069 0.0679097 0.0295876 0.0820374 -0.7721398 -0.8774318 0.2518545 -0.2459355 0.2970725 -1.0151567 0.206499 -0.2660492 0.1894366 -0.8216653 -1.4610885 -0.3661838 -0.2150534 -0.3700061 -0.9482672 0.0183719 -0.2138213 -0.007351 -1.1683743 1.4274577 0.5314831 -0.4365442 0.5494015 0.6723606 -0.2042501 -0.4825599 -0.2264223 0.529257 0.6724136 0.1512818 0.2289313 0.1259971 0.4211806 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0.000035031 0.000001321 -0.000041694 0.000001934 0.000026960 0.000023894 -0.000012660 0.000014707 0.000018241 0.000015392 0.000007702 -0.000070246 0.000003154 -0.000020002 -0.000012479 -0.000013475 -0.000047706 -0.000027250 0.000003979 0.000025438 0.000008766 0.000045192 0.000026140 0.000009007 -0.000047050 -0.000025296 -0.000025288 -0.000020687 0.000050424 -0.000023875 -0.000003095 0.000003313 0.000025948 -0.000015604 -0.000011088 -0.000013916 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9299,-2.8313; 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9298,-2.8313; 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/ CONF54 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 46 675.5294911541 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) -0.0209471769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413864 0.000000 1.433911 2.309234 0.000000 1.424024 2.304114 2.307354 0.000000 1.445938 2.329314 2.371094 2.382463 0.000000 2.464948 2.806972 3.700842 3.019232 1.448261 0.000000 2.660977 2.934353 1.715353 3.002401 3.946593 5.113089 0.000000 4.058022 3.777724 4.369653 3.331287 5.403900 5.839210 3.485603 0.000000 5.745496 5.154709 5.053926 6.196479 6.990103 7.900735 3.621204 4.808493 0.000000 4.088602 3.365910 5.427748 3.955301 4.325819 3.481067 5.944506 4.655022 7.662573 0.000000 3.455151 3.517575 2.683107 3.553533 4.821983 5.892068 0.985692 3.059187 3.033505 6.252073 0.000000 3.895271 3.598950 3.205831 4.200458 5.236545 6.225112 1.637367 3.331925 2.075352 6.322056 1.028849 0.000000 3.362022 3.432486 4.679805 3.722003 2.497706 1.052800 5.985425 6.257911 8.581797 3.048157 6.696681 6.975502 0.000000 4.022696 4.002886 5.234052 4.582698 2.988377 1.648666 6.611117 7.104644 9.068656 3.664033 7.363243 7.572679 0.970586 0.000000 3.372658 3.403976 2.988144 3.102794 4.806318 5.711090 1.607874 2.068864 3.605295 5.674406 1.033985 1.683466 6.423094 7.177647 0.000000 3.353577 3.041855 4.737260 3.653676 2.897820 1.662721 5.809508 5.686022 8.096619 2.072955 6.412884 6.592572 1.035093 1.632341 6.068033 0.000000 4.896933 4.218396 4.347538 5.381309 6.141840 6.987686 3.026960 4.158358 0.967243 6.713263 2.548084 1.519618 7.640321 8.132331 3.037303 7.135914 0.000000 4.817109 4.058316 4.263965 5.540417 5.913435 6.748028 3.244478 4.800566 1.537698 6.702828 3.042948 2.073748 7.403256 7.792954 3.636660 6.931757 0.967320 0.000000 3.617561 3.661630 3.758385 2.801188 4.980937 5.595995 2.888447 0.966791 4.841263 5.005578 2.539368 3.090897 6.140772 7.004128 1.512413 5.715106 4.220634 4.840062 0.000000 2.853846 3.051735 3.257756 1.877799 4.135604 4.686101 2.855791 1.546417 5.349292 4.342223 2.841549 3.454160 5.228296 6.111824 1.949970 4.863456 4.621958 5.084370 0.974054 0.000000 3.642230 2.812378 4.960527 3.844808 3.747069 2.902776 5.620651 4.913182 7.347881 0.966784 6.030453 6.046592 2.533487 3.030492 5.598835 1.507540 6.383144 6.245882 5.178017 4.485678 0.000000 2.896906 1.909572 4.129658 3.192269 3.293944 2.829427 4.676761 4.174622 6.416921 1.547071 5.073535 5.076540 2.821564 3.403793 4.681592 1.943665 5.451198 5.336560 4.395135 3.740884 0.973305 0.000000 2.022729 3.186217 2.601172 2.636294 0.965988 2.007793 4.252367 5.877535 7.544192 5.080342 5.158949 5.707339 3.008920 3.472756 5.166009 3.601197 6.749188 6.561449 5.330006 4.475577 4.584486 4.177722 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:-.5428,-.8408,-.1885;-.3743,.4912,-.6318;.5531,-1.623,-.6816;-.4798,-.8566,1.234;-1.802,-1.3484,-.6859;-2.9771,-.5406,-.4331;2.1101,-1.029,-.275;1.8375,1.271,2.3299;4.6422,1.2094,-1.5754;-2.4359,2.5747,1.0229;2.8875,-.5808,.1329;3.2075,.1654,-.499;-3.7623,.1272,-.2188;-4.3493,.1844,-.9897;2.5356,-.1608,1.0097;-3.3118,1.0474,-.0713;3.6969,1.2953,-1.3895;3.2636,1.2688,-2.254;1.8473,.306,2.273;.9267,.044,2.0923;-2.4326,2.2586,.1093;-1.5514,1.8704,-.0331;-1.9545,-2.2684,-.434; 1.1683333 0.4618703 0.4400993 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= 2.29D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017166226835 -784.017166227 1 7.814097889465e+02 -3.196710641620e+03 9.557634265592e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT103S Wed Jun 28 23:11:41 2023 -24.65919 -24.65546 -24.65274 -19.19706 -19.19329 -19.15702 -19.15312 -19.15156 -19.13906 -6.86860 -1.21084 -1.16872 -1.16472 -1.09827 -1.09642 -1.04375 -1.04002 -1.03709 -1.02494 -0.60022 -0.59685 -0.59000 -0.58217 -0.58170 -0.55886 -0.55596 -0.55465 -0.53868 -0.51206 -0.50721 -0.45791 -0.44803 -0.43932 -0.42679 -0.42610 -0.41920 -0.41045 -0.40808 -0.40210 -0.39744 -0.38227 -0.37551 -0.35586 -0.35250 -0.34803 -0.34056 -0.01042 0.01059 0.01963 0.02743 0.05648 0.06654 0.07393 0.09612 0.11236 0.11661 0.12015 0.12564 0.13017 0.13793 0.14673 0.14909 0.15656 0.15990 0.16573 0.16907 0.17641 0.18487 0.18617 0.18916 0.20082 0.20667 0.21163 0.21483 0.22459 0.23774 0.24531 0.25124 0.25176 0.26377 0.26963 0.27364 0.27727 0.27794 0.28738 0.29110 0.30337 0.30901 0.32047 0.33262 0.33630 0.34057 0.35063 0.36803 0.38323 0.39607 0.41369 0.43257 0.45792 0.46303 0.47565 0.48330 0.48577 0.49844 0.50678 0.50919 0.51258 0.52144 0.52817 0.53174 0.54661 0.55862 0.57552 0.58734 0.60690 0.62013 0.64127 0.65275 0.67666 0.74184 0.90197 0.91520 0.91849 0.92851 0.93791 0.94302 0.96006 0.97543 0.98258 0.99297 1.00380 1.01632 1.02544 1.03791 1.04067 1.05880 1.07246 1.08205 1.09187 1.16051 1.17901 1.18453 1.20948 1.23164 1.24482 1.25619 1.26538 1.27347 1.29830 1.32498 1.34015 1.35234 1.36210 1.36643 1.37470 1.38778 1.40135 1.41097 1.42267 1.43410 1.44644 1.45567 1.45922 1.48281 1.49071 1.51275 1.54296 1.56718 1.57690 1.59340 1.59934 1.62592 1.64149 1.64776 1.66744 1.72472 1.73771 1.76430 1.79554 1.81954 1.84654 1.85622 1.90777 1.94412 1.96414 1.97456 1.99314 2.00548 2.01769 2.04500 2.05131 2.10315 2.16040 2.17553 2.18435 2.20758 2.24856 2.27202 2.29501 2.36007 2.38279 2.40495 2.45288 2.55386 2.55989 2.56483 2.61863 2.63210 2.65312 2.67963 2.70367 2.71196 2.74394 2.75670 2.80243 2.82792 3.09444 3.10525 3.11745 3.12204 3.13180 3.15084 3.18463 3.19278 3.21229 3.25031 3.25389 3.27933 3.28149 3.29015 3.31449 3.32036 3.47866 3.49909 3.51302 3.65435 3.67668 3.68458 3.76668 3.79013 3.80106 3.81254 3.81374 3.82533 3.83029 3.84535 3.85402 3.85722 3.86139 3.87271 3.88420 3.89629 3.91238 3.94375 3.95610 4.08448 4.20937 4.22034 4.35724 4.63860 4.64611 4.94597 4.95512 4.96161 5.00673 5.08728 5.11091 5.25866 5.32781 5.34631 5.37452 5.51682 5.58082 5.59605 5.60058 5.65509 5.67851 5.74750 5.76458 6.28290 6.32659 6.37104 6.41944 6.45011 6.50155 6.57456 6.58491 6.62357 14.52732 49.83141 49.83398 49.86652 49.87946 49.89329 49.92667 66.82045 66.82974 66.84540 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 0.975467 -0.441431 -0.453464 -0.457463 -0.765429 0.562382 0.379112 0.327786 0.349037 0.337125 -0.638248 0.567605 -0.595657 0.372912 0.529043 0.530011 -0.652900 0.343318 -0.632116 0.334625 -0.642616 0.341288 0.329613 1.00000 -0.5092 4.3563 -2.3904 4.9951 7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617 39.1850 -20.2778 -18.9071 8.3002 -9.6259 6.1617 10.1124 -6.5284 -26.9798 -15.8849 39.1245 -97.1480 21.7168 32.1445 18.7543 -18.8598 -773.8803 -517.1975 -418.0697 127.4182 -127.4384 34.4092 51.2088 -106.0311 1.3618 -372.8246 -236.1859 -130.2832 -16.4763 -31.6662 38.3472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF54 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171662 RMSD=6.140e-09 Dipole=-1.3008914,0.9156759,1.1538073 Quadrupole=2.1449699,4.1884805,-6.3334503,22.4928275,12.552392,7.2441098 PG=C01 [X(B1F3H13O6)] 0 -0.0734559734 -0.1940452654 -1.0493581183 0 -0.7032540184 0.4481108868 0.0415142943 0 0.9198678455 0.6918255759 -1.5828749072 0 0.596337807 -1.3545271487 -0.5671731148 0 -1.0686878084 -0.5126274288 -2.0487353389 0 -2.2393849634 -1.2356481976 -1.5968835927 0 2.075138908 1.2556748718 -0.4471556029 0 1.9927071794 -0.7567012534 2.3976594442 0 2.5616666559 3.9895546404 1.8771312558 0 -2.5214937311 -1.74409633 1.8352766948 0 2.6751096956 1.3863228217 0.3239184358 0 2.3358850147 2.1866542614 0.8743051934 0 -3.0570596439 -1.7393026813 -1.1654579478 0 -3.8795437491 -1.3962029356 -1.5499575322 0 2.5931857316 0.523015924 0.8870477609 0 -3.0315818783 -1.4990884194 -0.1589460344 0 1.8547982944 3.3456166163 1.7313944202 0 1.1499081883 3.8369600875 1.2870747455 0 2.3908367428 -0.8355083466 1.5201816245 0 1.695095984 -1.2067392321 0.948418641 0 -2.7767032268 -1.0201175496 1.2475747829 0 -1.9720991962 -0.4878087397 1.1188026647 0 -0.6856764944 -0.9298504036 -2.8312700355 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9298,-2.8313; 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/ CONF54 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 46 675.5294911541 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) -0.0209471769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413864 0.000000 1.433911 2.309234 0.000000 1.424024 2.304114 2.307354 0.000000 1.445938 2.329314 2.371094 2.382463 0.000000 2.464948 2.806972 3.700842 3.019232 1.448261 0.000000 2.660977 2.934353 1.715353 3.002401 3.946593 5.113089 0.000000 4.058022 3.777724 4.369653 3.331287 5.403900 5.839210 3.485603 0.000000 5.745496 5.154709 5.053926 6.196479 6.990103 7.900735 3.621204 4.808493 0.000000 4.088602 3.365910 5.427748 3.955301 4.325819 3.481067 5.944506 4.655022 7.662573 0.000000 3.455151 3.517575 2.683107 3.553533 4.821983 5.892068 0.985692 3.059187 3.033505 6.252073 0.000000 3.895271 3.598950 3.205831 4.200458 5.236545 6.225112 1.637367 3.331925 2.075352 6.322056 1.028849 0.000000 3.362022 3.432486 4.679805 3.722003 2.497706 1.052800 5.985425 6.257911 8.581797 3.048157 6.696681 6.975502 0.000000 4.022696 4.002886 5.234052 4.582698 2.988377 1.648666 6.611117 7.104644 9.068656 3.664033 7.363243 7.572679 0.970586 0.000000 3.372658 3.403976 2.988144 3.102794 4.806318 5.711090 1.607874 2.068864 3.605295 5.674406 1.033985 1.683466 6.423094 7.177647 0.000000 3.353577 3.041855 4.737260 3.653676 2.897820 1.662721 5.809508 5.686022 8.096619 2.072955 6.412884 6.592572 1.035093 1.632341 6.068033 0.000000 4.896933 4.218396 4.347538 5.381309 6.141840 6.987686 3.026960 4.158358 0.967243 6.713263 2.548084 1.519618 7.640321 8.132331 3.037303 7.135914 0.000000 4.817109 4.058316 4.263965 5.540417 5.913435 6.748028 3.244478 4.800566 1.537698 6.702828 3.042948 2.073748 7.403256 7.792954 3.636660 6.931757 0.967320 0.000000 3.617561 3.661630 3.758385 2.801188 4.980937 5.595995 2.888447 0.966791 4.841263 5.005578 2.539368 3.090897 6.140772 7.004128 1.512413 5.715106 4.220634 4.840062 0.000000 2.853846 3.051735 3.257756 1.877799 4.135604 4.686101 2.855791 1.546417 5.349292 4.342223 2.841549 3.454160 5.228296 6.111824 1.949970 4.863456 4.621958 5.084370 0.974054 0.000000 3.642230 2.812378 4.960527 3.844808 3.747069 2.902776 5.620651 4.913182 7.347881 0.966784 6.030453 6.046592 2.533487 3.030492 5.598835 1.507540 6.383144 6.245882 5.178017 4.485678 0.000000 2.896906 1.909572 4.129658 3.192269 3.293944 2.829427 4.676761 4.174622 6.416921 1.547071 5.073535 5.076540 2.821564 3.403793 4.681592 1.943665 5.451198 5.336560 4.395135 3.740884 0.973305 0.000000 2.022729 3.186217 2.601172 2.636294 0.965988 2.007793 4.252367 5.877535 7.544192 5.080342 5.158949 5.707339 3.008920 3.472756 5.166009 3.601197 6.749188 6.561449 5.330006 4.475577 4.584486 4.177722 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:-.5428,-.8408,-.1885;-.3743,.4912,-.6318;.5531,-1.623,-.6816;-.4798,-.8566,1.234;-1.802,-1.3484,-.6859;-2.9771,-.5406,-.4331;2.1101,-1.029,-.275;1.8375,1.271,2.3299;4.6422,1.2094,-1.5754;-2.4359,2.5747,1.0229;2.8875,-.5808,.1329;3.2075,.1654,-.499;-3.7623,.1272,-.2188;-4.3493,.1844,-.9897;2.5356,-.1608,1.0097;-3.3118,1.0474,-.0713;3.6969,1.2953,-1.3895;3.2636,1.2688,-2.254;1.8473,.306,2.273;.9267,.044,2.0923;-2.4326,2.2586,.1093;-1.5514,1.8704,-.0331;-1.9545,-2.2684,-.434; 1.1683333 0.4618703 0.4400993 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= 2.29D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017166226835 -784.017166227 1 7.814097889465e+02 -3.196710641620e+03 9.557634265592e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1195.600S Wed Jun 28 23:14:30 2023 -24.65919 -24.65546 -24.65274 -19.19706 -19.19329 -19.15702 -19.15312 -19.15156 -19.13906 -6.86860 -1.21084 -1.16872 -1.16472 -1.09827 -1.09642 -1.04375 -1.04002 -1.03709 -1.02494 -0.60022 -0.59685 -0.59000 -0.58217 -0.58170 -0.55886 -0.55596 -0.55465 -0.53868 -0.51206 -0.50721 -0.45791 -0.44803 -0.43932 -0.42679 -0.42610 -0.41920 -0.41045 -0.40808 -0.40210 -0.39744 -0.38227 -0.37551 -0.35586 -0.35250 -0.34803 -0.34056 -0.01042 0.01059 0.01963 0.02743 0.05648 0.06654 0.07393 0.09612 0.11236 0.11661 0.12015 0.12564 0.13017 0.13793 0.14673 0.14909 0.15656 0.15990 0.16573 0.16907 0.17641 0.18487 0.18617 0.18916 0.20082 0.20667 0.21163 0.21483 0.22459 0.23774 0.24531 0.25124 0.25176 0.26377 0.26963 0.27364 0.27727 0.27794 0.28738 0.29110 0.30337 0.30901 0.32047 0.33262 0.33630 0.34057 0.35063 0.36803 0.38323 0.39607 0.41369 0.43257 0.45792 0.46303 0.47565 0.48330 0.48577 0.49844 0.50678 0.50919 0.51258 0.52144 0.52817 0.53174 0.54661 0.55862 0.57552 0.58734 0.60690 0.62013 0.64127 0.65275 0.67666 0.74184 0.90197 0.91520 0.91849 0.92851 0.93791 0.94302 0.96006 0.97543 0.98258 0.99297 1.00380 1.01632 1.02544 1.03791 1.04067 1.05880 1.07246 1.08205 1.09187 1.16051 1.17901 1.18453 1.20948 1.23164 1.24482 1.25619 1.26538 1.27347 1.29830 1.32498 1.34015 1.35234 1.36210 1.36643 1.37470 1.38778 1.40135 1.41097 1.42267 1.43410 1.44644 1.45567 1.45922 1.48281 1.49071 1.51275 1.54296 1.56718 1.57690 1.59340 1.59934 1.62592 1.64149 1.64776 1.66744 1.72472 1.73771 1.76430 1.79554 1.81954 1.84654 1.85622 1.90777 1.94412 1.96414 1.97456 1.99314 2.00548 2.01769 2.04500 2.05131 2.10315 2.16040 2.17553 2.18435 2.20758 2.24856 2.27202 2.29501 2.36007 2.38279 2.40495 2.45288 2.55386 2.55989 2.56483 2.61863 2.63210 2.65312 2.67963 2.70367 2.71196 2.74394 2.75670 2.80243 2.82792 3.09444 3.10525 3.11745 3.12204 3.13180 3.15084 3.18463 3.19278 3.21229 3.25031 3.25389 3.27933 3.28149 3.29015 3.31449 3.32036 3.47866 3.49909 3.51302 3.65435 3.67668 3.68458 3.76668 3.79013 3.80106 3.81254 3.81374 3.82533 3.83029 3.84535 3.85402 3.85722 3.86139 3.87271 3.88420 3.89629 3.91238 3.94375 3.95610 4.08448 4.20937 4.22034 4.35724 4.63860 4.64611 4.94597 4.95512 4.96161 5.00673 5.08728 5.11091 5.25866 5.32781 5.34631 5.37452 5.51682 5.58082 5.59605 5.60058 5.65509 5.67851 5.74750 5.76458 6.28290 6.32659 6.37104 6.41944 6.45011 6.50155 6.57456 6.58491 6.62357 14.52732 49.83141 49.83398 49.86652 49.87946 49.89329 49.92667 66.82045 66.82974 66.84540 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 0.975467 -0.441431 -0.453464 -0.457463 -0.765429 0.562382 0.379112 0.327786 0.349037 0.337125 -0.638248 0.567605 -0.595657 0.372912 0.529043 0.530011 -0.652900 0.343318 -0.632116 0.334625 -0.642616 0.341288 0.329613 1.00000 -0.5092 4.3563 -2.3904 4.9951 7.7634 -51.6994 -50.3287 8.3002 -9.6259 6.1617 39.1850 -20.2778 -18.9071 8.3002 -9.6259 6.1617 10.1124 -6.5284 -26.9798 -15.8849 39.1245 -97.1480 21.7168 32.1445 18.7543 -18.8598 -773.8803 -517.1975 -418.0697 127.4182 -127.4384 34.4092 51.2088 -106.0311 1.3618 -372.8246 -236.1859 -130.2832 -16.4763 -31.6662 38.3472 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF54 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171662 RMSD=6.140e-09 Dipole=-1.3008914,0.9156759,1.1538073 Quadrupole=2.1449699,4.1884805,-6.3334503,22.4928275,12.552392,7.2441098 PG=C01 [X(B1F3H13O6)] 0 -0.0734559734 -0.1940452654 -1.0493581183 0 -0.7032540184 0.4481108868 0.0415142943 0 0.9198678455 0.6918255759 -1.5828749072 0 0.596337807 -1.3545271487 -0.5671731148 0 -1.0686878084 -0.5126274288 -2.0487353389 0 -2.2393849634 -1.2356481976 -1.5968835927 0 2.075138908 1.2556748718 -0.4471556029 0 1.9927071794 -0.7567012534 2.3976594442 0 2.5616666559 3.9895546404 1.8771312558 0 -2.5214937311 -1.74409633 1.8352766948 0 2.6751096956 1.3863228217 0.3239184358 0 2.3358850147 2.1866542614 0.8743051934 0 -3.0570596439 -1.7393026813 -1.1654579478 0 -3.8795437491 -1.3962029356 -1.5499575322 0 2.5931857316 0.523015924 0.8870477609 0 -3.0315818783 -1.4990884194 -0.1589460344 0 1.8547982944 3.3456166163 1.7313944202 0 1.1499081883 3.8369600875 1.2870747455 0 2.3908367428 -0.8355083466 1.5201816245 0 1.695095984 -1.2067392321 0.948418641 0 -2.7767032268 -1.0201175496 1.2475747829 0 -1.9720991962 -0.4878087397 1.1188026647 0 -0.6856764944 -0.9298504036 -2.8312700355 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:-.0735,-.194,-1.0494;-.7033,.4481,.0415;.9199,.6918,-1.5829;.5963,-1.3545,-.5672;-1.0687,-.5126,-2.0487;-2.2394,-1.2356,-1.5969;2.0751,1.2557,-.4472;1.9927,-.7567,2.3977;2.5617,3.9896,1.8771;-2.5215,-1.7441,1.8353;2.6751,1.3863,.3239;2.3359,2.1867,.8743;-3.0571,-1.7393,-1.1655;-3.8795,-1.3962,-1.55;2.5932,.523,.887;-3.0316,-1.4991,-.1589;1.8548,3.3456,1.7314;1.1499,3.837,1.2871;2.3908,-.8355,1.5202;1.6951,-1.2067,.9484;-2.7767,-1.0201,1.2476;-1.9721,-.4878,1.1188;-.6857,-.9298,-2.8313; 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/ CONF54 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 46 675.5294911541 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) -0.0209471769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413864 0.000000 1.433911 2.309234 0.000000 1.424024 2.304114 2.307354 0.000000 1.445938 2.329314 2.371094 2.382463 0.000000 2.464948 2.806972 3.700842 3.019232 1.448261 0.000000 2.660977 2.934353 1.715353 3.002401 3.946593 5.113089 0.000000 4.058022 3.777724 4.369653 3.331287 5.403900 5.839210 3.485603 0.000000 5.745496 5.154709 5.053926 6.196479 6.990103 7.900735 3.621204 4.808493 0.000000 4.088602 3.365910 5.427748 3.955301 4.325819 3.481067 5.944506 4.655022 7.662573 0.000000 3.455151 3.517575 2.683107 3.553533 4.821983 5.892068 0.985692 3.059187 3.033505 6.252073 0.000000 3.895271 3.598950 3.205831 4.200458 5.236545 6.225112 1.637367 3.331925 2.075352 6.322056 1.028849 0.000000 3.362022 3.432486 4.679805 3.722003 2.497706 1.052800 5.985425 6.257911 8.581797 3.048157 6.696681 6.975502 0.000000 4.022696 4.002886 5.234052 4.582698 2.988377 1.648666 6.611117 7.104644 9.068656 3.664033 7.363243 7.572679 0.970586 0.000000 3.372658 3.403976 2.988144 3.102794 4.806318 5.711090 1.607874 2.068864 3.605295 5.674406 1.033985 1.683466 6.423094 7.177647 0.000000 3.353577 3.041855 4.737260 3.653676 2.897820 1.662721 5.809508 5.686022 8.096619 2.072955 6.412884 6.592572 1.035093 1.632341 6.068033 0.000000 4.896933 4.218396 4.347538 5.381309 6.141840 6.987686 3.026960 4.158358 0.967243 6.713263 2.548084 1.519618 7.640321 8.132331 3.037303 7.135914 0.000000 4.817109 4.058316 4.263965 5.540417 5.913435 6.748028 3.244478 4.800566 1.537698 6.702828 3.042948 2.073748 7.403256 7.792954 3.636660 6.931757 0.967320 0.000000 3.617561 3.661630 3.758385 2.801188 4.980937 5.595995 2.888447 0.966791 4.841263 5.005578 2.539368 3.090897 6.140772 7.004128 1.512413 5.715106 4.220634 4.840062 0.000000 2.853846 3.051735 3.257756 1.877799 4.135604 4.686101 2.855791 1.546417 5.349292 4.342223 2.841549 3.454160 5.228296 6.111824 1.949970 4.863456 4.621958 5.084370 0.974054 0.000000 3.642230 2.812378 4.960527 3.844808 3.747069 2.902776 5.620651 4.913182 7.347881 0.966784 6.030453 6.046592 2.533487 3.030492 5.598835 1.507540 6.383144 6.245882 5.178017 4.485678 0.000000 2.896906 1.909572 4.129658 3.192269 3.293944 2.829427 4.676761 4.174622 6.416921 1.547071 5.073535 5.076540 2.821564 3.403793 4.681592 1.943665 5.451198 5.336560 4.395135 3.740884 0.973305 0.000000 2.022729 3.186217 2.601172 2.636294 0.965988 2.007793 4.252367 5.877535 7.544192 5.080342 5.158949 5.707339 3.008920 3.472756 5.166009 3.601197 6.749188 6.561449 5.330006 4.475577 4.584486 4.177722 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:-.5428,-.8408,-.1885;-.3743,.4912,-.6318;.5531,-1.623,-.6816;-.4798,-.8566,1.234;-1.802,-1.3484,-.6859;-2.9771,-.5406,-.4331;2.1101,-1.029,-.275;1.8375,1.271,2.3299;4.6422,1.2094,-1.5754;-2.4359,2.5747,1.0229;2.8875,-.5808,.1329;3.2075,.1654,-.499;-3.7623,.1272,-.2188;-4.3493,.1844,-.9897;2.5356,-.1608,1.0097;-3.3118,1.0474,-.0713;3.6969,1.2953,-1.3895;3.2636,1.2688,-2.254;1.8473,.306,2.273;.9267,.044,2.0923;-2.4326,2.2586,.1093;-1.5514,1.8704,-.0331;-1.9545,-2.2684,-.434; 1.1683333 0.4618703 0.4400993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.77D-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= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022105225177 -784.055658201599 -0.033552976422 -784.055808303098 -0.000150101499 -784.055960114492 -0.000151811395 -784.055967760366 -0.000007645873 -784.055968558676 -0.000000798310 -784.055968579846 -0.000000021170 -784.055968587801 -0.000000007954 -784.055968587848 -0.000000000047 -784.055968588 9 7.812965756214e+02 -3.196926364272e+03 9.560535601753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2052.300S Wed Jun 28 23:18:47 2023 -24.65736 -24.65344 -24.65075 -19.19649 -19.19262 -19.15671 -19.15280 -19.15123 -19.13738 -6.85846 -1.20706 -1.16573 -1.16171 -1.09712 -1.09525 -1.04267 -1.03875 -1.03586 -1.02237 -0.59827 -0.59529 -0.58835 -0.58092 -0.57957 -0.55736 -0.55480 -0.55308 -0.53569 -0.50911 -0.50420 -0.45702 -0.44752 -0.43857 -0.42575 -0.42526 -0.41890 -0.41018 -0.40810 -0.40141 -0.39658 -0.38146 -0.37440 -0.35614 -0.35264 -0.34816 -0.34003 -0.01115 0.01019 0.01882 0.02659 0.05525 0.06529 0.07135 0.09343 0.10841 0.11414 0.11563 0.12241 0.12802 0.13566 0.14242 0.14740 0.15485 0.15739 0.16235 0.16714 0.17140 0.17997 0.18208 0.18607 0.19746 0.20313 0.20682 0.20846 0.22020 0.22902 0.23804 0.24250 0.24634 0.25327 0.26017 0.26191 0.26911 0.27552 0.27721 0.28481 0.29437 0.29683 0.31063 0.32106 0.32477 0.32752 0.34397 0.35315 0.37481 0.37700 0.38313 0.39608 0.41063 0.41947 0.43377 0.45588 0.46335 0.46494 0.47111 0.47870 0.48686 0.48986 0.49497 0.50794 0.51254 0.52643 0.52845 0.53427 0.55104 0.55498 0.56463 0.57916 0.59035 0.60607 0.61108 0.61959 0.63125 0.65442 0.66377 0.66651 0.67459 0.69385 0.69610 0.70503 0.72057 0.74577 0.75060 0.78563 0.78709 0.79459 0.80955 0.81872 0.82178 0.83370 0.83632 0.85434 0.85834 0.87365 0.88528 0.89442 0.89733 0.92145 0.92949 0.94525 0.95109 0.95518 0.97791 0.98430 0.99189 1.00005 1.00827 1.01561 1.01627 1.03199 1.04065 1.05253 1.06280 1.07783 1.08177 1.09715 1.11796 1.11952 1.12070 1.13808 1.14263 1.15436 1.15809 1.17343 1.17985 1.19360 1.20281 1.21118 1.21756 1.22107 1.23403 1.23909 1.26004 1.26951 1.27637 1.29277 1.30113 1.30864 1.32584 1.32937 1.34296 1.35327 1.35684 1.36911 1.38286 1.38679 1.41145 1.42527 1.43227 1.43798 1.44686 1.47030 1.47853 1.48106 1.49102 1.49846 1.50794 1.52721 1.52883 1.54192 1.56547 1.57846 1.59306 1.60003 1.60568 1.62144 1.62668 1.64212 1.65819 1.67443 1.67532 1.68830 1.70040 1.71890 1.72911 1.74729 1.76330 1.77185 1.80255 1.81314 1.83858 1.86290 1.90673 1.93468 1.95123 1.96534 1.97922 2.03912 2.04081 2.09588 2.16564 2.20496 2.20630 2.23667 2.25302 2.26898 2.28102 2.33761 2.35528 2.43956 2.49676 2.53116 2.59351 2.66267 2.66933 2.69549 2.71179 2.73418 2.73757 2.74847 2.76736 2.78990 2.79360 2.81951 2.84860 2.89280 2.90951 2.94197 2.99312 3.00477 3.02908 3.08874 3.13021 3.15204 3.16606 3.18155 3.18775 3.20428 3.24314 3.26969 3.29257 3.29979 3.31718 3.32654 3.33629 3.33842 3.36130 3.37203 3.39132 3.40840 3.42682 3.43714 3.44472 3.47442 3.48424 3.50337 3.51873 3.53043 3.55421 3.55863 3.59464 3.65413 3.70225 3.71210 3.73773 3.78269 3.87833 3.88750 3.90526 3.96683 3.99083 4.00992 4.01645 4.02757 4.04819 4.06142 4.10532 4.12684 4.13682 4.14283 4.16363 4.21518 4.22782 4.27775 4.29845 4.32779 4.35609 4.37253 4.38004 4.53208 4.54832 4.59277 4.59517 4.62927 4.65594 4.65993 4.68212 4.69805 4.70869 4.73280 4.74400 4.75905 4.77188 4.79175 4.81035 4.81504 4.84025 4.85919 4.87375 4.90480 4.91371 4.91464 4.94638 4.96281 4.96481 4.99122 5.01880 5.03685 5.05769 5.07513 5.08650 5.09223 5.09348 5.09831 5.12797 5.14853 5.15227 5.17211 5.17746 5.19562 5.21314 5.21791 5.25057 5.25523 5.26647 5.27878 5.29043 5.30091 5.34832 5.38558 5.39282 5.40287 5.41268 5.42763 5.44052 5.45655 5.47299 5.49744 5.50623 5.57325 5.57382 5.58525 5.60615 5.60971 5.62547 5.62993 5.64706 5.68771 5.70924 5.71605 5.73916 5.74254 5.75914 5.82480 5.83524 5.88300 5.93890 5.94473 6.14953 6.39350 6.45050 6.47137 6.53438 6.54163 6.58669 6.64297 6.64682 6.65522 6.66035 6.68811 6.69591 6.69995 6.70728 6.73338 6.75882 6.77764 6.79045 6.81366 6.85618 6.87831 6.93084 6.95274 6.96393 6.97056 6.98897 7.00146 7.01326 7.04247 7.06590 7.08953 7.09580 7.13443 7.14988 7.21200 7.31337 7.35166 7.37663 7.43789 7.46441 7.65820 8.05146 8.06257 14.35306 14.36306 14.37107 14.38407 14.38524 14.38579 14.38996 14.39774 14.39948 14.40598 14.41322 14.42040 14.44010 14.44638 14.46087 14.46918 14.49359 14.54009 14.64252 14.66055 14.66672 14.67219 14.81318 14.82312 14.90504 14.92666 14.96465 15.04381 15.04543 15.04690 16.03139 19.33510 19.34333 19.35138 19.36912 19.39718 19.40079 19.41274 19.42115 19.46175 19.52672 19.53937 19.54416 19.56999 19.62135 19.64223 49.94561 49.95597 49.98931 50.02702 50.03160 50.16164 66.97690 67.05217 67.06207 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 1.299509 -0.472365 -0.496076 -0.478649 -1.047430 0.714338 0.407874 0.292349 0.317089 0.301043 -0.771725 0.674687 -0.714554 0.323734 0.652688 0.652508 -0.643008 0.311688 -0.695103 0.380603 -0.701809 0.387341 0.305268 1.00000 -0.4705 4.3296 -2.2894 4.9202 8.5488 -51.0936 -49.9690 7.9705 -9.0626 5.8798 39.3867 -20.2557 -19.1311 7.9705 -9.0626 5.8798 9.1128 -5.7361 -25.5366 -15.8806 39.5592 -94.0509 21.6793 31.3285 18.1663 -18.4264 -760.4532 -512.7371 -415.2929 123.2547 -121.4960 31.5950 49.8404 -100.3530 0.9434 -367.4935 -236.2271 -130.2746 -17.3187 -30.5282 36.8564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF54water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559686 RMSD=7.274e-09 Dipole=-1.2671953,0.8890133,1.162343 Quadrupole=2.742759,3.7553629,-6.4981219,22.373396,12.531512,7.3067598 PG=C01 [X(B1F3H13O6)] 0 -0.0734559734 -0.1940452654 -1.0493581183 0 -0.7032540184 0.4481108868 0.0415142943 0 0.9198678455 0.6918255759 -1.5828749072 0 0.596337807 -1.3545271487 -0.5671731148 0 -1.0686878084 -0.5126274288 -2.0487353389 0 -2.2393849634 -1.2356481976 -1.5968835927 0 2.075138908 1.2556748718 -0.4471556029 0 1.9927071794 -0.7567012534 2.3976594442 0 2.5616666559 3.9895546404 1.8771312558 0 -2.5214937311 -1.74409633 1.8352766948 0 2.6751096956 1.3863228217 0.3239184358 0 2.3358850147 2.1866542614 0.8743051934 0 -3.0570596439 -1.7393026813 -1.1654579478 0 -3.8795437491 -1.3962029356 -1.5499575322 0 2.5931857316 0.523015924 0.8870477609 0 -3.0315818783 -1.4990884194 -0.1589460344 0 1.8547982944 3.3456166163 1.7313944202 0 1.1499081883 3.8369600875 1.2870747455 0 2.3908367428 -0.8355083466 1.5201816245 0 1.695095984 -1.2067392321 0.948418641 0 -2.7767032268 -1.0201175496 1.2475747829 0 -1.9720991962 -0.4878087397 1.1188026647 0 -0.6856764944 -0.9298504036 -2.8312700355