Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF46 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5508,-.7681;2.8536,-.223,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1554;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.3971,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0553;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1323,.6865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141337/Gau-22979.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141337/" 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/ CONF46 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4255 1.3933 1.396 1.4651 1.6437 1.3813 0.9656 0.9885 1.0744 0.9653 0.9653 0.9659 0.9694 1.0377 1.038 1.0392 1.4775 1.4801 1.4742 0.9655 0.9654 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9902 108.7889 105.6536 109.7164 111.4946 112.0506 117.7975 115.8325 112.808 108.2337 108.0572 107.8971 107.6141 106.6756 105.5703 109.3183 108.4119 104.3662 106.6723 108.2501 104.5321 107.6288 106.374 104.4724 108.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 10 1 1 1 10 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8256 178.6174 177.906 177.4421 175.1804 177.9905 179.4522 178.489 182.7403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -53.2585 66.3418 -173.1831 -56.9661 177.5339 -175.2309 59.269 61.3535 -64.1466 47.7641 -65.9765 -117.3265 -1.2594 10.6307 126.6978 93.0471 -18.8525 -150.5185 97.5819 77.5004 -34.0842 -169.0911 79.3242 12.0168 123.7712 -102.0789 9.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 675.6275617262 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= 2.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00245 0.00339 0.00486 0.00853 0.00985 0.01223 0.02064 0.02408 0.02627 0.02803 0.03459 0.03888 0.04167 0.04224 0.04895 0.05316 0.05453 0.06229 0.06382 0.07069 0.07357 0.08119 0.08883 0.09337 0.10072 0.10492 0.10976 0.11538 0.11761 0.12618 0.12894 0.14124 0.14938 0.15220 0.15998 0.16116 0.16231 0.16744 0.17842 0.18373 0.22591 0.29212 0.32969 0.34186 0.39068 0.40112 0.41284 0.41887 0.45513 0.47422 0.48018 0.53568 0.54031 0.54291 0.54372 0.54495 0.54556 0.54705 0.58327 0.71346 0.97573 2.01421 -2.21894211e-07 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 2.70087 2.67594 2.69669 2.73345 3.27110 2.77007 1.82558 1.86085 1.98295 1.82763 1.82718 1.82846 1.83428 1.95671 1.95559 1.94718 2.85328 2.85505 2.86813 1.83968 1.84174 1.82808 1.90595 1.88010 1.87165 1.87869 1.96231 1.96307 2.00186 1.96884 1.95981 1.92269 1.90399 1.84482 1.90297 1.82577 1.87587 1.91087 1.94088 1.84093 1.78750 1.95082 1.84462 1.74513 1.91937 1.83738 1.93799 3.12069 3.01289 3.00840 2.96984 3.14898 2.80625 3.09780 3.11383 3.16320 3.18704 -1.29043 0.74512 2.86201 -1.04780 3.05020 3.14023 0.95504 1.01600 -1.16918 0.66754 -1.28602 -2.49159 -0.45362 -0.30114 1.73683 1.98434 0.06665 -2.28456 2.08094 1.82536 -0.11315 -2.48238 1.86230 0.51314 2.54913 -1.46715 0.56884 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00004 -0.00005 -0.00000 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00007 0.00010 -0.00002 -0.00022 -0.00083 0.00067 -0.00000 0.00005 -0.00022 0.00001 -0.00002 0.00000 0.00001 0.00029 0.00001 -0.00005 -0.00013 -0.00093 0.00019 -0.00002 0.00001 -0.00001 -0.00003 -0.00008 0.00001 -0.00002 -0.00002 0.00013 -0.00021 0.00004 0.00009 -0.00008 -0.00030 0.00007 -0.00002 -0.00011 -0.00015 -0.00009 -0.00006 0.00002 0.00040 -0.00003 -0.00001 -0.00005 -0.00003 -0.00008 -0.00031 0.00003 -0.00027 -0.00039 0.00020 0.00016 0.00090 0.00003 -0.00028 -0.00010 0.00003 0.00037 0.00029 0.00041 -0.00020 -0.00021 -0.00017 -0.00017 -0.00021 -0.00022 -0.00020 -0.00021 0.00068 0.00050 0.00073 0.00055 -0.00042 -0.00039 -0.00069 -0.00066 0.00019 0.00007 -0.00013 -0.00025 -0.00026 -0.00053 -0.00006 -0.00033 0.00007 -0.00001 0.00003 0.00005 -0.00065 0.00049 -0.00001 0.00007 -0.00014 0.00001 0.00002 0.00000 0.00001 0.00014 0.00002 -0.00005 0.00000 -0.00040 0.00026 0.00001 0.00003 0.00001 0.00002 0.00006 -0.00008 -0.00001 0.00009 -0.00008 0.00000 0.00006 0.00005 0.00008 0.00006 -0.00002 -0.00006 -0.00006 0.00006 -0.00016 0.00005 -0.00003 -0.00007 0.00000 0.00001 -0.00007 -0.00002 0.00002 -0.00018 0.00013 -0.00021 -0.00015 0.00024 -0.00015 0.00032 0.00004 -0.00001 -0.00003 -0.00017 -0.00017 -0.00014 -0.00024 -0.00030 -0.00049 -0.00032 -0.00052 -0.00031 -0.00051 -0.00006 0.00004 -0.00001 -0.00010 0.00012 0.00003 0.00033 0.00031 0.00042 0.00040 -0.00001 0.00006 -0.00006 0.00002 0.00045 0.00029 0.00062 0.00047 0.00014 0.00009 0.00001 -0.00018 -0.00148 0.00115 -0.00002 0.00012 -0.00036 0.00002 0.00000 0.00001 0.00003 0.00043 0.00002 -0.00010 -0.00013 -0.00133 0.00045 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00007 0.00005 -0.00021 0.00011 0.00014 -0.00000 -0.00024 0.00005 -0.00007 -0.00017 -0.00008 -0.00025 -0.00001 -0.00001 0.00033 -0.00003 0.00000 -0.00012 -0.00006 -0.00006 -0.00049 0.00016 -0.00047 -0.00054 0.00044 0.00001 0.00122 0.00007 -0.00029 -0.00013 -0.00014 0.00021 0.00015 0.00016 -0.00050 -0.00070 -0.00049 -0.00069 -0.00053 -0.00073 -0.00025 -0.00018 0.00066 0.00039 0.00085 0.00058 -0.00009 -0.00008 -0.00026 -0.00026 0.00017 0.00013 -0.00019 -0.00023 0.00019 -0.00024 0.00056 0.00013 2.70101 2.67603 2.69671 2.73327 3.26962 2.77122 1.82557 1.86097 1.98259 1.82765 1.82718 1.82847 1.83431 1.95714 1.95561 1.94708 2.85315 2.85372 2.86858 1.83966 1.84178 1.82809 1.90594 1.88009 1.87158 1.87866 1.96239 1.96312 2.00166 1.96894 1.95996 1.92269 1.90375 1.84488 1.90289 1.82560 1.87579 1.91062 1.94087 1.84093 1.78783 1.95079 1.84462 1.74501 1.91931 1.83732 1.93750 3.12085 3.01241 3.00787 2.97028 3.14899 2.80747 3.09786 3.11354 3.16307 3.18689 -1.29022 0.74527 2.86218 -1.04830 3.04951 3.13974 0.95436 1.01547 -1.16991 0.66728 -1.28620 -2.49093 -0.45323 -0.30029 1.73741 1.98425 0.06657 -2.28482 2.08068 1.82553 -0.11301 -2.48257 1.86207 0.51333 2.54889 -1.46659 0.56897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000019 0.001777 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4292 1.416 1.427 1.4465 1.731 1.4659 0.9661 0.9847 1.0493 0.9671 0.9669 0.9676 0.9707 1.0354 1.0349 1.0304 1.5099 1.5108 1.5177 0.9735 0.9746 0.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2028 107.7219 107.2376 107.6412 112.4323 112.4754 114.6984 112.806 112.2891 110.1618 109.0908 105.7005 109.0321 104.6089 107.4795 109.4847 111.2043 105.4777 102.4165 111.7736 105.6887 99.9883 109.9715 105.2742 111.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 10 1 1 1 10 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.8024 -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 = 0.0 172.6258 172.3688 170.1592 180.4235 160.7865 177.4908 178.4093 181.2382 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -73.9361 42.6921 163.9812 -60.0345 174.7638 179.9217 54.7199 58.2125 -66.9892 38.247 -73.6838 -142.7577 -25.9907 -17.2541 99.5129 113.6945 3.8188 -130.8956 119.2288 104.5855 -6.4827 -142.2298 106.7019 29.4007 146.0542 -84.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206999101 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5509,-.7682;2.8536,-.2229,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1553;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.397,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0552;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1324,.6865; 0.000000 1.425485 0.000000 1.393335 2.294781 0.000000 1.396031 2.294082 2.280949 0.000000 1.465134 2.303407 2.363050 2.373034 0.000000 2.630395 1.643667 2.925095 3.049074 3.856457 0.000000 2.412135 2.753155 3.617027 2.896815 1.381322 4.353871 0.000000 4.179992 3.393418 5.481549 4.115310 4.309392 4.054564 3.425232 0.000000 4.678160 4.357006 3.808170 5.263608 5.873588 3.301572 6.889566 7.341038 0.000000 3.755819 3.574274 4.367398 2.851405 4.966749 3.003172 5.124398 4.169481 5.356758 0.000000 3.344200 3.425060 4.628684 3.611602 2.454974 4.935041 1.074439 2.956869 7.726874 5.452398 0.000000 3.901481 4.223694 5.147355 3.952617 2.924402 5.720707 1.655239 3.594627 8.461778 5.884394 0.969385 0.000000 3.471861 2.623474 3.568499 3.677435 4.784941 0.988477 5.301337 4.684632 2.963589 2.917286 5.855602 6.616849 0.000000 3.636530 3.074088 3.324173 3.922701 5.003034 1.625856 5.751094 5.608760 2.003918 3.465990 6.440421 7.171951 1.038010 0.000000 3.379699 3.221172 4.757912 3.403814 2.924276 4.522850 1.707790 2.004376 7.561662 4.734317 1.037716 1.620299 5.368363 6.069413 0.000000 3.644074 2.992918 3.898634 3.444093 5.006981 1.615075 5.415593 4.540501 3.686963 1.977137 5.896819 6.566729 1.039196 1.694430 5.295250 0.000000 4.284711 4.077709 3.482830 4.642285 5.606351 2.942530 6.595258 6.967090 0.965263 4.551504 7.419775 8.101148 2.515320 1.477513 7.187584 3.027284 0.000000 3.786684 3.888945 2.785873 4.162157 5.060766 3.102602 6.164754 6.979993 1.525242 4.580503 7.065231 7.679931 2.934406 1.983364 6.932162 3.361526 0.965485 0.000000 3.889631 3.428803 5.251971 3.602035 3.952365 4.251070 3.007355 0.965321 7.506881 3.924608 2.517230 2.976918 4.911493 5.763950 1.480128 4.650308 7.049179 6.951217 0.000000 3.386607 2.993122 4.686309 2.893209 3.771978 3.618619 3.126692 1.526944 6.832651 2.971603 2.948233 3.408685 4.205777 5.028590 1.997075 3.830987 6.297502 6.199573 0.965415 0.000000 4.273523 3.893712 4.704540 3.575108 5.581137 2.907716 5.818823 4.647386 4.944778 0.965891 6.172650 6.687459 2.512158 3.041116 5.445574 1.474211 4.148244 4.365473 4.574383 3.662512 0.000000 4.683720 4.511677 4.895041 3.903023 6.052898 3.482817 6.432007 5.558881 4.903267 1.526692 6.869104 7.328833 2.977323 3.209598 6.201675 1.999315 4.019184 4.204010 5.412195 4.470688 0.965306 0.000000 2.043504 3.172420 2.610769 2.654894 0.965626 4.629589 1.917077 5.089900 6.355746 5.456911 2.921701 3.103689 5.506353 5.618916 3.511854 5.665150 6.055726 5.391300 4.610464 4.413677 6.130033 6.498090 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:-.4051,-1.0592,.2829;-.1654,-.2912,-.8938;.6149,-1.9973,.4276;-.4164,-.2021,1.3848;-1.7035,-1.7056,.0755;1.303,.43,-1.0526;-2.7636,-.8581,-.1811;-2.2604,2.3528,-1.2625;4.0347,-1.422,-1.146;1.0188,2.2607,1.3111;-3.5531,-.1646,-.4051;-4.2168,-.2273,.2987;2.1789,.8829,-.9838;2.8715,.1545,-.7247;-3.1542,.793,-.376;2.0824,1.5595,-.2009;3.8292,-.9082,-.3551;3.3522,-1.5252,.2141;-2.5294,2.1347,-.3614;-1.7006,2.066,.1289;1.8521,2.5174,.8957;2.5186,2.3635,1.5769;-1.9521,-2.2885,.8041; 1.0701330 0.5453016 0.4220985 -24.65824 -24.64392 -24.64321 -19.18697 -19.18451 -19.15982 -19.15945 -19.15925 -19.13657 -6.85881 -1.20902 -1.16649 -1.15790 -1.09081 -1.09001 -1.05041 -1.04702 -1.04303 -1.02136 -0.59937 -0.58674 -0.58505 -0.58272 -0.57021 -0.55884 -0.55781 -0.55723 -0.53380 -0.50837 -0.50586 -0.45388 -0.44856 -0.43317 -0.42890 -0.42337 -0.42119 -0.41419 -0.40893 -0.39643 -0.39349 -0.37470 -0.36923 -0.35625 -0.35518 -0.35252 -0.33455 -0.01388 0.00879 0.01354 0.03025 0.05562 0.06176 0.08721 0.08902 0.09564 0.10863 0.11792 0.12491 0.13438 0.13739 0.14311 0.14480 0.15346 0.16276 0.16645 0.17092 0.17243 0.18687 0.18982 0.19673 0.19872 0.20223 0.20852 0.21557 0.22727 0.23306 0.23866 0.24435 0.25254 0.26598 0.26941 0.27145 0.28190 0.28563 0.29254 0.30186 0.31343 0.31961 0.33013 0.33529 0.33932 0.34001 0.36333 0.37029 0.38707 0.40123 0.41347 0.42090 0.43597 0.45086 0.47727 0.48115 0.49119 0.49485 0.49919 0.50959 0.51809 0.52872 0.53706 0.54251 0.55963 0.56336 0.58793 0.60327 0.60678 0.62676 0.65513 0.65582 0.67493 0.74702 0.88351 0.90213 0.91746 0.93138 0.93269 0.95183 0.96319 0.96600 0.97966 0.99593 1.00145 1.00474 1.01898 1.03918 1.04546 1.05246 1.06533 1.08719 1.10073 1.14752 1.15612 1.18692 1.21128 1.21907 1.23185 1.24117 1.28272 1.29556 1.29912 1.31532 1.34229 1.35973 1.36697 1.38303 1.39404 1.40950 1.42384 1.42812 1.44199 1.45600 1.46580 1.47791 1.48094 1.50472 1.50931 1.51217 1.56864 1.58524 1.59210 1.60794 1.62560 1.62876 1.64876 1.65529 1.66078 1.67841 1.72562 1.73551 1.79909 1.81949 1.84516 1.85637 1.90472 1.94804 1.96306 1.97443 1.99091 1.99288 2.01651 2.02319 2.03536 2.06480 2.08757 2.13371 2.19878 2.23961 2.25784 2.30382 2.31857 2.35014 2.36736 2.40749 2.50534 2.56619 2.57869 2.58840 2.59523 2.60759 2.63962 2.65288 2.66128 2.74382 2.77054 2.77769 2.83471 2.85973 3.08474 3.09171 3.12907 3.13682 3.15843 3.17454 3.18884 3.20278 3.24144 3.26425 3.27430 3.28172 3.28428 3.29009 3.29489 3.30006 3.47491 3.48834 3.51476 3.63023 3.67021 3.68844 3.77004 3.77190 3.79954 3.80289 3.81220 3.82782 3.83522 3.85313 3.85585 3.86728 3.87511 3.88327 3.88988 3.91453 3.92372 3.96355 4.00440 4.09595 4.23380 4.26129 4.38199 4.64581 4.66268 4.93065 4.95331 4.96035 4.99888 5.10490 5.14309 5.25799 5.32432 5.35982 5.39188 5.52627 5.57709 5.57775 5.58469 5.67759 5.71686 5.79540 5.84475 6.29178 6.34648 6.37549 6.41061 6.42504 6.46477 6.55012 6.58062 6.61782 14.55987 49.84331 49.84644 49.87029 49.88685 49.89675 49.93337 66.82754 66.83589 66.85029 1-A. -0.8886 2.8983 1.4456 3.3585 -9.2227 -49.7900 -53.2985 -2.1437 -4.8573 1.4425 28.2144 -12.3529 -15.8615 -2.1437 -4.8573 1.4425 -44.5085 -7.6868 2.6234 7.6120 -38.3246 13.1726 14.5790 13.1365 8.6391 42.4238 -1245.6159 -861.6764 -226.9872 -27.7797 -156.0026 -14.1128 -17.5849 16.1199 17.0439 -345.0951 -265.1812 -124.2708 31.2675 11.5299 -10.1582 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1224;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; 0.000000 1.429240 0.000000 1.416045 2.319324 0.000000 1.427029 2.306690 2.294861 0.000000 1.446478 2.315231 2.379222 2.388916 0.000000 2.665809 1.730991 3.154832 2.805447 3.901368 0.000000 2.425852 2.791315 3.688428 2.870903 1.465856 4.265215 0.000000 3.978872 3.658307 5.277516 3.321328 4.327260 3.688213 3.490254 0.000000 4.193596 4.207444 3.340636 4.307498 5.549420 3.413770 6.585887 6.673422 0.000000 4.295023 4.087103 5.137842 3.244771 5.264967 3.200529 5.042008 2.406269 5.352025 0.000000 3.289674 3.398273 4.635589 3.478035 2.509541 4.673832 1.049330 3.048802 7.328624 5.005885 0.000000 3.996230 4.299342 5.273815 4.090851 3.023133 5.594387 1.646066 3.663331 8.111189 5.663979 0.970660 0.000000 3.417641 2.684071 3.695588 3.287791 4.749965 0.984720 5.142954 4.115385 3.041669 3.019498 5.522810 6.420401 0.000000 3.311269 2.937294 3.217468 3.171801 4.741271 1.598322 5.389211 4.768579 2.066581 3.483098 5.919975 6.769800 1.034851 0.000000 3.268120 3.330528 4.671491 3.066259 2.904170 4.274094 1.661711 2.074124 7.036393 4.075985 1.035444 1.633959 5.015557 5.464107 0.000000 3.747187 3.164582 4.232938 3.235473 5.023948 1.625098 5.212189 3.538043 3.715880 2.059841 5.452616 6.301629 1.030404 1.686417 4.778596 0.000000 3.525871 3.663002 2.856698 3.430808 4.928249 2.878565 5.884607 5.842410 0.966903 4.506802 6.591197 7.349717 2.539061 1.509890 6.232583 3.061320 0.000000 2.785954 3.161283 1.920958 2.913402 4.116277 2.868850 5.201872 5.688836 1.544355 4.711096 5.999193 6.718892 2.861647 1.964589 5.756643 3.429352 0.973518 0.000000 3.553821 3.577723 4.871189 2.795644 3.748649 3.905958 2.906559 0.967142 6.622972 2.717167 2.537075 3.039192 4.400447 4.880760 1.510829 3.887415 5.746045 5.471704 0.000000 2.803739 2.984468 4.029484 1.872186 3.275790 3.245439 2.819182 1.547573 5.707627 2.337710 2.810705 3.409560 3.709128 4.054022 1.934748 3.254221 4.813816 4.528605 0.974605 0.000000 4.632706 4.236843 5.316000 3.738000 5.751189 2.986403 5.655652 3.112659 4.969250 0.967580 5.680480 6.416169 2.547629 3.072769 4.807798 1.517749 4.223552 4.601436 3.550991 3.126519 0.000000 5.181931 4.949817 5.698519 4.167484 6.363239 3.646785 6.374041 3.916510 4.967592 1.537922 6.452237 7.140324 3.043212 3.319001 5.564731 2.072094 4.236436 4.738352 4.244025 3.757853 0.967381 0.000000 2.021277 3.177121 2.588132 2.679261 0.966056 4.655390 2.014493 4.928744 5.871697 5.761295 3.011646 3.265390 5.427021 5.284457 3.414857 5.658734 5.239474 4.368885 4.217820 3.724979 6.307977 6.826834 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:-.5066,-1.175,.0581;-.1876,-.6269,-1.2228;.3346,-2.2855,.312;-.2183,-.1807,1.0401;-1.9067,-1.5375,.0325;1.296,.2632,-1.2794;-2.7851,-.3933,-.228;-1.2264,2.7294,-.2034;3.6347,-1.8353,.0548;1.019,2.7947,.6592;-3.2944,.501,-.4329;-4.1297,.5111,.0615;2.1925,.6024,-1.0538;2.5933,-.1165,-.4265;-2.6836,1.2586,-.0793;2.0682,1.4826,-.5327;2.9927,-1.2532,.4835;2.1711,-1.7719,.5434;-1.6202,2.173,.4827;-.9377,1.5167,.7136;1.8612,2.8049,.183;2.5364,2.9416,.8622;-2.1822,-1.992,.8392; 0.9687074 0.7036891 0.4719656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.68D-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 -3.49595024e-01 1.14029367e+00 5.68730782e-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 0.007580970 0.001000377 -0.002645701 -0.002262158 -0.001754037 -0.007052956 -0.003079519 0.007361347 0.003520819 -0.002175938 -0.006717159 0.005425034 0.001532064 0.001177417 -0.000105722 -0.000986276 -0.000028248 0.000166256 -0.001195143 0.000335489 0.000084646 -0.000776488 -0.000474161 -0.002725078 -0.001501870 0.002072033 -0.001880466 0.002920322 -0.001344479 0.000091814 0.000882705 -0.002182797 -0.000442383 0.001418089 -0.000354506 -0.000077328 0.000465448 -0.000463170 -0.000212835 0.000246043 -0.002063916 -0.001419403 0.001128839 0.002298491 -0.000312357 -0.000555412 0.002196162 -0.001980347 -0.000696531 0.000367805 0.000932634 0.002115494 0.000074655 0.002556466 -0.000146558 -0.001709761 0.000080745 -0.001798015 0.000586229 0.002841422 -0.000446200 -0.001363084 0.000161816 -0.002194659 0.000184212 0.002146668 -0.000475206 0.000801102 0.000846255 0.007580970 0.002360231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018920136817 -784.018921908229 -0.000001771413 -784.018921891371 0.000000016858 -784.018921944703 -0.000000053332 -784.018921944924 -0.000000000221 -784.018921944939 -0.000000000016 -784.018921945 6 7.814020713394e+02 -3.238002446467e+03 9.757911152278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12422.100S Wed Jun 28 13:41:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.997459 -0.473843 -0.450208 -0.439600 -0.796481 0.399353 0.571220 0.320500 0.334920 0.337339 -0.635436 0.360892 -0.705370 0.555777 0.543330 0.552508 -0.617319 0.341136 -0.594787 0.333360 -0.602653 0.329777 0.338124 1.00000 -24.66012 -24.65486 -24.65255 -19.19873 -19.19403 -19.15725 -19.15303 -19.15256 -19.13861 -6.86830 -1.21105 -1.16952 -1.16377 -1.09959 -1.09749 -1.04434 -1.03965 -1.03771 -1.02441 -0.60090 -0.59748 -0.58987 -0.58450 -0.57751 -0.55961 -0.55651 -0.55526 -0.53578 -0.51169 -0.50775 -0.45504 -0.45172 -0.43630 -0.43049 -0.42579 -0.41975 -0.41350 -0.41061 -0.39966 -0.39868 -0.38229 -0.37612 -0.35450 -0.35225 -0.34996 -0.33904 -0.01202 0.01276 0.01534 0.03399 0.05546 0.06888 0.07789 0.09532 0.10127 0.11559 0.12068 0.12432 0.13589 0.14234 0.15122 0.15429 0.15589 0.15805 0.17003 0.17251 0.18733 0.19210 0.19524 0.20144 0.20535 0.20876 0.21180 0.22018 0.22503 0.23512 0.24797 0.25690 0.25862 0.26574 0.27482 0.27694 0.28244 0.28667 0.29359 0.30421 0.31665 0.32280 0.32575 0.32891 0.33590 0.34658 0.35939 0.37863 0.38933 0.39408 0.41254 0.43808 0.45914 0.46221 0.48108 0.49067 0.49839 0.50151 0.50839 0.51734 0.52097 0.52883 0.53039 0.54013 0.56089 0.57112 0.57681 0.59006 0.61052 0.62919 0.64812 0.66715 0.68265 0.73600 0.90406 0.92382 0.92547 0.93325 0.95229 0.95558 0.95790 0.96537 0.98120 0.99564 1.00958 1.01367 1.02505 1.04108 1.04554 1.06766 1.08310 1.10016 1.11732 1.16271 1.18918 1.19501 1.21000 1.22651 1.23916 1.25157 1.27012 1.28780 1.30741 1.32694 1.33409 1.35841 1.36322 1.37037 1.38777 1.39496 1.40337 1.41068 1.41967 1.43925 1.45093 1.47544 1.49137 1.49616 1.50174 1.51685 1.57489 1.57960 1.58431 1.59594 1.60483 1.63449 1.65007 1.65945 1.70540 1.72587 1.74311 1.75119 1.78760 1.82012 1.84164 1.84720 1.91902 1.94354 1.96048 1.98820 1.99650 2.01213 2.02323 2.04748 2.08468 2.12086 2.17931 2.18644 2.22030 2.22227 2.26042 2.28356 2.30326 2.36185 2.41439 2.41705 2.46070 2.54925 2.56276 2.61983 2.62377 2.63460 2.66211 2.69331 2.71647 2.72628 2.74810 2.77025 2.82399 2.84212 3.09750 3.09888 3.11169 3.11972 3.13355 3.14906 3.18759 3.20579 3.20749 3.25592 3.25957 3.27477 3.28206 3.29215 3.31882 3.32205 3.47021 3.48912 3.50989 3.64856 3.68324 3.70381 3.76516 3.78135 3.79219 3.80824 3.81954 3.83225 3.83617 3.84716 3.85186 3.85761 3.87805 3.88543 3.88779 3.90283 3.91464 3.94956 3.95389 4.08719 4.19875 4.22993 4.35406 4.63576 4.65121 4.94561 4.95988 4.96527 4.99883 5.11103 5.12545 5.26411 5.33500 5.35625 5.37976 5.52373 5.58320 5.60123 5.60689 5.65049 5.66411 5.74823 5.74832 6.28465 6.35204 6.37684 6.43583 6.44571 6.50730 6.57158 6.59425 6.62134 14.53312 49.82924 49.83807 49.87027 49.88475 49.89073 49.93594 66.82072 66.83845 66.85305 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 0.943365 -0.450779 -0.433977 -0.426250 -0.768865 0.383027 0.533277 0.329595 0.340892 0.334307 -0.559873 0.367692 -0.639117 0.519081 0.520022 0.576248 -0.652653 0.343747 -0.633457 0.336929 -0.639201 0.337898 0.338094 1.00000 -6.49420971e-01 2.22898782e+00 8.29281772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6507 5.6655 2.1078 6.2662 -8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033 29.8805 -5.1714 -24.7091 -1.7812 -4.6771 1.2033 -59.1696 30.8470 4.1218 24.7282 -7.9474 19.5566 0.7579 4.0396 17.1910 31.4841 -645.7162 -898.4780 -218.3352 -87.6813 -73.6389 -6.0399 20.8652 -3.1006 2.2191 -256.6475 -292.3636 -179.3421 28.8656 39.0982 24.7436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0189219 7.07E-9 2.289E-5 18.587836,-0.4804045,-18.1074315,-8.7771407,-4.257994,2.3580871 C01 [X(B1F3H13O6)] 0.0078342 -2.4228565 0.4555736 -0.000023795 0.000041100 0.000013221 -0.000025645 -0.000003487 -0.000018629 0.000014130 -0.000018951 0.000008449 0.000013419 -0.000011047 0.000021660 0.000019063 -0.000030394 0.000035305 0.000078626 0.000028961 -0.000010284 0.000020528 -0.000059579 -0.000027497 -0.000013392 -0.000000242 -0.000007403 0.000015099 0.000017404 -0.000001820 -0.000006771 0.000007888 -0.000002353 -0.000001007 0.000046958 -0.000022856 0.000005755 -0.000019626 0.000016342 -0.000022601 -0.000005596 -0.000023774 -0.000009469 -0.000021642 0.000015158 -0.000043703 -0.000036519 0.000034536 -0.000010770 0.000055760 0.000005083 0.000013839 -0.000001669 -0.000005727 -0.000005251 0.000002042 0.000000517 0.000020331 -0.000012815 -0.000001931 -0.000019326 0.000016105 -0.000004764 0.000001768 -0.000023703 -0.000010017 -0.000012302 0.000019432 -0.000013591 -0.000008524 0.000009620 0.000000372 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1223;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF46 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1224;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; Optimization basicity/ CONF46 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/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4292 1.416 1.427 1.4465 1.731 1.4659 0.9661 0.9847 1.0493 0.9671 0.9669 0.9676 0.9707 1.0354 1.0349 1.0304 1.5099 1.5108 1.5177 0.9735 0.9746 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2028 107.7219 107.2376 107.6412 112.4323 112.4754 114.6984 112.806 112.2891 110.1618 109.0908 105.7005 109.0321 104.6089 107.4795 109.4847 111.2043 105.4777 102.4165 111.7736 105.6887 99.9883 109.9715 105.2742 111.0386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 10 1 1 1 10 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6258 172.3688 170.1592 180.4235 160.7865 177.4908 178.4093 181.2382 182.6037 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -73.9361 42.6921 163.9812 -60.0345 174.7638 179.9217 54.7199 58.2125 -66.9892 38.247 -73.6838 -142.7577 -25.9907 -17.2541 99.5129 113.6945 3.8188 -130.8956 119.2288 104.5855 -6.4827 -142.2298 106.7019 29.4007 146.0542 -84.0613 32.5923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00182 0.00235 0.00273 0.00328 0.00827 0.00980 0.01054 0.01189 0.01309 0.01436 0.01999 0.02183 0.02279 0.02369 0.02659 0.02669 0.02807 0.02921 0.03217 0.03501 0.03826 0.04073 0.04201 0.04605 0.05019 0.05317 0.05747 0.05885 0.06493 0.07267 0.07417 0.08243 0.08660 0.08836 0.09201 0.09339 0.09730 0.10906 0.13791 0.15568 0.17035 0.21919 0.24400 0.26894 0.30039 0.31430 0.33427 0.34403 0.35528 0.38410 0.41795 0.48210 0.48269 0.50858 0.51721 0.52005 0.52092 0.52146 0.52174 0.61584 0.76667 2.38262 Angle between quadratic step and forces= 61.67 degrees. 1 2 3 0.00136644 0.00000179 0.00000000 0.00000094 0.00000011 0.00000011 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 2.70087 2.67594 2.69669 2.73345 3.27110 2.77007 1.82558 1.86085 1.98295 1.82763 1.82718 1.82846 1.83428 1.95671 1.95559 1.94718 2.85328 2.85505 2.86813 1.83968 1.84174 1.82808 1.90595 1.88010 1.87165 1.87869 1.96231 1.96307 2.00186 1.96884 1.95981 1.92269 1.90399 1.84482 1.90297 1.82577 1.87587 1.91087 1.94088 1.84093 1.78750 1.95082 1.84462 1.74513 1.91937 1.83738 1.93799 3.12069 3.01289 3.00840 2.96984 3.14898 2.80625 3.09780 3.11383 3.16320 3.18704 -1.29043 0.74512 2.86201 -1.04780 3.05020 3.14023 0.95504 1.01600 -1.16918 0.66754 -1.28602 -2.49159 -0.45362 -0.30114 1.73683 1.98434 0.06665 -2.28456 2.08094 1.82536 -0.11315 -2.48238 1.86230 0.51314 2.54913 -1.46715 0.56884 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00004 -0.00005 -0.00000 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00016 0.00013 -0.00029 -0.00503 0.00294 -0.00006 0.00038 -0.00102 0.00003 0.00002 -0.00001 0.00004 0.00077 -0.00013 -0.00037 0.00065 -0.00248 0.00147 -0.00004 0.00008 0.00000 -0.00006 -0.00012 -0.00017 -0.00005 0.00038 0.00000 0.00038 0.00013 0.00011 0.00115 -0.00024 -0.00011 -0.00004 -0.00032 0.00008 -0.00054 0.00008 -0.00017 -0.00018 -0.00007 0.00005 0.00020 -0.00025 -0.00007 -0.00068 0.00074 -0.00052 -0.00111 0.00044 -0.00030 0.00233 0.00021 -0.00056 -0.00018 -0.00012 0.00013 -0.00002 -0.00018 -0.00051 -0.00225 -0.00055 -0.00229 -0.00076 -0.00251 0.00008 0.00020 0.00045 0.00010 0.00146 0.00111 0.00105 0.00085 0.00082 0.00062 -0.00042 0.00009 -0.00089 -0.00038 -0.00017 -0.00089 0.00053 -0.00020 0.00045 -0.00016 0.00013 -0.00029 -0.00503 0.00294 -0.00006 0.00038 -0.00102 0.00003 0.00002 -0.00001 0.00004 0.00077 -0.00013 -0.00037 0.00065 -0.00248 0.00147 -0.00004 0.00008 0.00000 -0.00006 -0.00012 -0.00017 -0.00005 0.00037 0.00000 0.00038 0.00013 0.00011 0.00115 -0.00024 -0.00011 -0.00004 -0.00032 0.00008 -0.00054 0.00008 -0.00017 -0.00018 -0.00007 0.00005 0.00020 -0.00025 -0.00007 -0.00068 0.00074 -0.00052 -0.00111 0.00044 -0.00030 0.00233 0.00021 -0.00056 -0.00018 -0.00012 0.00013 -0.00002 -0.00018 -0.00051 -0.00225 -0.00055 -0.00229 -0.00076 -0.00251 0.00008 0.00020 0.00045 0.00010 0.00146 0.00111 0.00105 0.00085 0.00082 0.00062 -0.00042 0.00009 -0.00088 -0.00038 -0.00017 -0.00089 0.00053 -0.00020 2.70132 2.67578 2.69682 2.73316 3.26607 2.77301 1.82552 1.86124 1.98193 1.82766 1.82720 1.82845 1.83432 1.95748 1.95545 1.94681 2.85393 2.85257 2.86960 1.83964 1.84181 1.82809 1.90589 1.87998 1.87148 1.87864 1.96269 1.96307 2.00225 1.96897 1.95993 1.92384 1.90375 1.84471 1.90293 1.82544 1.87595 1.91033 1.94096 1.84076 1.78732 1.95075 1.84467 1.74533 1.91911 1.83731 1.93731 3.12143 3.01236 3.00729 2.97027 3.14868 2.80858 3.09801 3.11327 3.16302 3.18692 -1.29030 0.74509 2.86183 -1.04831 3.04795 3.13968 0.95275 1.01524 -1.17169 0.66762 -1.28583 -2.49114 -0.45353 -0.29968 1.73794 1.98540 0.06750 -2.28374 2.08155 1.82495 -0.11306 -2.48326 1.86192 0.51297 2.54824 -1.46662 0.56864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000019 0.003816 0.001367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.673525e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 696.8025015797 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) -0.0228220065 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429240 0.000000 1.416045 2.319324 0.000000 1.427029 2.306690 2.294861 0.000000 1.446478 2.315231 2.379222 2.388916 0.000000 2.665809 1.730991 3.154832 2.805447 3.901368 0.000000 2.425852 2.791315 3.688428 2.870903 1.465856 4.265215 0.000000 3.978872 3.658307 5.277516 3.321328 4.327260 3.688213 3.490254 0.000000 4.193596 4.207444 3.340636 4.307498 5.549420 3.413770 6.585887 6.673422 0.000000 4.295023 4.087103 5.137842 3.244771 5.264967 3.200529 5.042008 2.406269 5.352025 0.000000 3.289674 3.398273 4.635589 3.478035 2.509541 4.673832 1.049330 3.048802 7.328624 5.005885 0.000000 3.996230 4.299342 5.273815 4.090851 3.023133 5.594387 1.646066 3.663331 8.111189 5.663979 0.970660 0.000000 3.417641 2.684071 3.695588 3.287791 4.749965 0.984720 5.142954 4.115385 3.041669 3.019498 5.522810 6.420401 0.000000 3.311269 2.937294 3.217468 3.171801 4.741271 1.598322 5.389211 4.768579 2.066581 3.483098 5.919975 6.769800 1.034851 0.000000 3.268120 3.330528 4.671491 3.066259 2.904170 4.274094 1.661711 2.074124 7.036393 4.075985 1.035444 1.633959 5.015557 5.464107 0.000000 3.747187 3.164582 4.232938 3.235473 5.023948 1.625098 5.212189 3.538043 3.715880 2.059841 5.452616 6.301629 1.030404 1.686417 4.778596 0.000000 3.525871 3.663002 2.856698 3.430808 4.928249 2.878565 5.884607 5.842410 0.966903 4.506802 6.591197 7.349717 2.539061 1.509890 6.232583 3.061320 0.000000 2.785954 3.161283 1.920958 2.913402 4.116277 2.868850 5.201872 5.688836 1.544355 4.711096 5.999193 6.718892 2.861647 1.964589 5.756643 3.429352 0.973518 0.000000 3.553821 3.577723 4.871189 2.795644 3.748649 3.905958 2.906559 0.967142 6.622972 2.717167 2.537075 3.039192 4.400447 4.880760 1.510829 3.887415 5.746045 5.471704 0.000000 2.803739 2.984468 4.029484 1.872186 3.275790 3.245439 2.819182 1.547573 5.707627 2.337710 2.810705 3.409560 3.709128 4.054022 1.934748 3.254221 4.813816 4.528605 0.974605 0.000000 4.632706 4.236843 5.316000 3.738000 5.751189 2.986403 5.655652 3.112659 4.969250 0.967580 5.680480 6.416169 2.547629 3.072769 4.807798 1.517749 4.223552 4.601436 3.550991 3.126519 0.000000 5.181931 4.949817 5.698519 4.167484 6.363239 3.646785 6.374041 3.916510 4.967592 1.537922 6.452237 7.140324 3.043212 3.319001 5.564731 2.072094 4.236436 4.738352 4.244025 3.757853 0.967381 0.000000 2.021277 3.177121 2.588132 2.679261 0.966056 4.655390 2.014493 4.928744 5.871697 5.761295 3.011646 3.265390 5.427021 5.284457 3.414857 5.658734 5.239474 4.368885 4.217820 3.724979 6.307977 6.826834 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:-.5066,-1.175,.0581;-.1876,-.6269,-1.2228;.3346,-2.2855,.312;-.2183,-.1807,1.0401;-1.9067,-1.5375,.0325;1.296,.2632,-1.2794;-2.7851,-.3933,-.228;-1.2264,2.7294,-.2034;3.6347,-1.8353,.0548;1.019,2.7947,.6592;-3.2944,.501,-.4329;-4.1297,.5111,.0615;2.1925,.6024,-1.0538;2.5933,-.1165,-.4265;-2.6836,1.2586,-.0793;2.0682,1.4826,-.5327;2.9927,-1.2532,.4835;2.1711,-1.7719,.5434;-1.6202,2.173,.4827;-.9377,1.5167,.7136;1.8612,2.8049,.183;2.5364,2.9416,.8622;-2.1822,-1.992,.8392; 0.9687074 0.7036891 0.4719656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.68D-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 -784.018921944962 -784.018921945 1 7.814020681259e+02 -3.238002415528e+03 9.757910875023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.98D+01 8.88D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D+00 2.10D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.78D-02 1.55D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.89D-05 6.46D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 3.17D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.20D-10 9.52D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.33D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.225 -0.663 83.863 1.391 -0.473 71.827 77.673 -0.497 78.613 0.943 -0.938 69.810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3211.500S Wed Jun 28 13:48:36 2023 -24.66012 -24.65486 -24.65255 -19.19873 -19.19403 -19.15725 -19.15303 -19.15256 -19.13861 -6.86830 -1.21105 -1.16952 -1.16377 -1.09959 -1.09749 -1.04434 -1.03965 -1.03771 -1.02441 -0.60090 -0.59748 -0.58987 -0.58450 -0.57751 -0.55961 -0.55651 -0.55526 -0.53578 -0.51169 -0.50775 -0.45504 -0.45172 -0.43630 -0.43049 -0.42579 -0.41975 -0.41350 -0.41061 -0.39966 -0.39868 -0.38229 -0.37612 -0.35450 -0.35225 -0.34996 -0.33904 -0.01202 0.01276 0.01534 0.03399 0.05546 0.06888 0.07789 0.09532 0.10127 0.11559 0.12068 0.12432 0.13589 0.14234 0.15122 0.15429 0.15589 0.15805 0.17003 0.17251 0.18733 0.19210 0.19524 0.20144 0.20535 0.20876 0.21180 0.22018 0.22503 0.23512 0.24797 0.25690 0.25862 0.26574 0.27482 0.27694 0.28244 0.28667 0.29359 0.30421 0.31665 0.32280 0.32575 0.32891 0.33590 0.34658 0.35939 0.37863 0.38933 0.39408 0.41254 0.43808 0.45914 0.46221 0.48108 0.49067 0.49839 0.50151 0.50839 0.51734 0.52097 0.52883 0.53039 0.54013 0.56089 0.57112 0.57681 0.59006 0.61052 0.62919 0.64812 0.66715 0.68265 0.73600 0.90406 0.92382 0.92547 0.93325 0.95229 0.95558 0.95790 0.96537 0.98120 0.99564 1.00958 1.01367 1.02505 1.04108 1.04554 1.06766 1.08310 1.10016 1.11732 1.16271 1.18918 1.19501 1.21000 1.22651 1.23916 1.25157 1.27012 1.28780 1.30741 1.32694 1.33409 1.35841 1.36322 1.37037 1.38777 1.39496 1.40337 1.41068 1.41967 1.43925 1.45093 1.47544 1.49137 1.49616 1.50174 1.51685 1.57489 1.57960 1.58431 1.59594 1.60483 1.63449 1.65007 1.65945 1.70540 1.72587 1.74311 1.75119 1.78760 1.82012 1.84164 1.84720 1.91902 1.94354 1.96048 1.98820 1.99650 2.01213 2.02323 2.04748 2.08468 2.12086 2.17931 2.18644 2.22030 2.22227 2.26042 2.28356 2.30326 2.36185 2.41439 2.41705 2.46070 2.54925 2.56276 2.61983 2.62377 2.63460 2.66211 2.69331 2.71647 2.72628 2.74810 2.77025 2.82399 2.84212 3.09750 3.09888 3.11169 3.11972 3.13355 3.14906 3.18759 3.20579 3.20749 3.25592 3.25957 3.27477 3.28206 3.29215 3.31882 3.32205 3.47021 3.48912 3.50989 3.64856 3.68324 3.70381 3.76516 3.78135 3.79219 3.80824 3.81954 3.83225 3.83617 3.84716 3.85186 3.85761 3.87805 3.88543 3.88779 3.90283 3.91464 3.94956 3.95389 4.08719 4.19875 4.22993 4.35406 4.63576 4.65121 4.94561 4.95988 4.96527 4.99883 5.11103 5.12545 5.26411 5.33500 5.35625 5.37976 5.52373 5.58320 5.60123 5.60689 5.65049 5.66411 5.74823 5.74832 6.28465 6.35204 6.37684 6.43583 6.44571 6.50730 6.57158 6.59425 6.62134 14.53312 49.82924 49.83807 49.87027 49.88475 49.89073 49.93594 66.82072 66.83845 66.85305 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 0.943365 -0.450779 -0.433977 -0.426250 -0.768865 0.383027 0.533277 0.329595 0.340892 0.334307 -0.559873 0.367692 -0.639117 0.519081 0.520022 0.576248 -0.652653 0.343747 -0.633457 0.336929 -0.639201 0.337898 0.338094 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 0.943365 -0.450779 -0.433977 -0.426250 -0.430771 0.861117 0.839239 0.031986 0.033067 0.033004 1.00000 -6.49420818e-01 2.22898802e+00 8.29282055e-01 8.12245052e+01 -6.62606433e-01 8.38631223e+01 1.39113435e+00 -4.72784389e-01 7.18266112e+01 -13.7487 0.0003 0.0011 0.0014 19.1113 25.7419 45.7419 54.1806 67.0498 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 -784.0189219 2.197E-9 2.289E-5 0.1741649 0.1918118 -783.8271102 -783.826166 -783.8895328 18.587837,-0.4804044,-18.1074326,-8.7771425,-4.257992,2.3580857 C01 [X(B1F3H13O6)] 0.007834 -2.4228567 0.4555739 2.4994078 -0.0692334 -0.0704866 -0.069882 2.2901366 0.0185726 0.0019468 -0.0309343 2.1648927 -1.0469969 -0.0784194 -0.2700318 -0.114921 -0.6020885 -0.0811859 -0.3113659 -0.0657049 -1.0585441 -0.8638645 0.2521205 0.1312978 0.2352497 -1.1735486 -0.2495041 0.1456388 -0.2577714 -0.6750155 -0.7249936 -0.1688209 0.1536418 -0.1354984 -1.1123501 0.2627827 0.1480747 0.265596 -0.8645973 -1.5080081 0.1820712 0.1640619 0.1666197 -1.2729088 -0.1636217 0.1659386 -0.1704158 -0.7639287 0.9412925 0.0986173 -0.059381 0.1078556 0.3833618 -0.0272111 -0.1354677 -0.0355173 0.4684186 0.4156064 -0.3121023 -0.1312681 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1223;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1224;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; 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/ CONF46 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 46 696.8025015797 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) -0.0228220065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429240 0.000000 1.416045 2.319324 0.000000 1.427029 2.306690 2.294861 0.000000 1.446478 2.315231 2.379222 2.388916 0.000000 2.665809 1.730991 3.154832 2.805447 3.901368 0.000000 2.425852 2.791315 3.688428 2.870903 1.465856 4.265215 0.000000 3.978872 3.658307 5.277516 3.321328 4.327260 3.688213 3.490254 0.000000 4.193596 4.207444 3.340636 4.307498 5.549420 3.413770 6.585887 6.673422 0.000000 4.295023 4.087103 5.137842 3.244771 5.264967 3.200529 5.042008 2.406269 5.352025 0.000000 3.289674 3.398273 4.635589 3.478035 2.509541 4.673832 1.049330 3.048802 7.328624 5.005885 0.000000 3.996230 4.299342 5.273815 4.090851 3.023133 5.594387 1.646066 3.663331 8.111189 5.663979 0.970660 0.000000 3.417641 2.684071 3.695588 3.287791 4.749965 0.984720 5.142954 4.115385 3.041669 3.019498 5.522810 6.420401 0.000000 3.311269 2.937294 3.217468 3.171801 4.741271 1.598322 5.389211 4.768579 2.066581 3.483098 5.919975 6.769800 1.034851 0.000000 3.268120 3.330528 4.671491 3.066259 2.904170 4.274094 1.661711 2.074124 7.036393 4.075985 1.035444 1.633959 5.015557 5.464107 0.000000 3.747187 3.164582 4.232938 3.235473 5.023948 1.625098 5.212189 3.538043 3.715880 2.059841 5.452616 6.301629 1.030404 1.686417 4.778596 0.000000 3.525871 3.663002 2.856698 3.430808 4.928249 2.878565 5.884607 5.842410 0.966903 4.506802 6.591197 7.349717 2.539061 1.509890 6.232583 3.061320 0.000000 2.785954 3.161283 1.920958 2.913402 4.116277 2.868850 5.201872 5.688836 1.544355 4.711096 5.999193 6.718892 2.861647 1.964589 5.756643 3.429352 0.973518 0.000000 3.553821 3.577723 4.871189 2.795644 3.748649 3.905958 2.906559 0.967142 6.622972 2.717167 2.537075 3.039192 4.400447 4.880760 1.510829 3.887415 5.746045 5.471704 0.000000 2.803739 2.984468 4.029484 1.872186 3.275790 3.245439 2.819182 1.547573 5.707627 2.337710 2.810705 3.409560 3.709128 4.054022 1.934748 3.254221 4.813816 4.528605 0.974605 0.000000 4.632706 4.236843 5.316000 3.738000 5.751189 2.986403 5.655652 3.112659 4.969250 0.967580 5.680480 6.416169 2.547629 3.072769 4.807798 1.517749 4.223552 4.601436 3.550991 3.126519 0.000000 5.181931 4.949817 5.698519 4.167484 6.363239 3.646785 6.374041 3.916510 4.967592 1.537922 6.452237 7.140324 3.043212 3.319001 5.564731 2.072094 4.236436 4.738352 4.244025 3.757853 0.967381 0.000000 2.021277 3.177121 2.588132 2.679261 0.966056 4.655390 2.014493 4.928744 5.871697 5.761295 3.011646 3.265390 5.427021 5.284457 3.414857 5.658734 5.239474 4.368885 4.217820 3.724979 6.307977 6.826834 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:-.5066,-1.175,.0581;-.1876,-.6269,-1.2228;.3346,-2.2855,.312;-.2183,-.1807,1.0401;-1.9067,-1.5375,.0325;1.296,.2632,-1.2794;-2.7851,-.3933,-.228;-1.2264,2.7294,-.2034;3.6347,-1.8353,.0548;1.019,2.7947,.6592;-3.2944,.501,-.4329;-4.1297,.5111,.0615;2.1925,.6024,-1.0538;2.5933,-.1165,-.4265;-2.6836,1.2586,-.0793;2.0682,1.4826,-.5327;2.9927,-1.2532,.4835;2.1711,-1.7719,.5434;-1.6202,2.173,.4827;-.9377,1.5167,.7136;1.8612,2.8049,.183;2.5364,2.9416,.8622;-2.1822,-1.992,.8392; 0.9687074 0.7036891 0.4719656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.68D-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 -784.018921944967 -784.018921945 1 7.814020734066e+02 -3.238002419729e+03 9.757910864233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54.900S Wed Jun 28 13:48:43 2023 -24.66012 -24.65486 -24.65255 -19.19873 -19.19403 -19.15725 -19.15303 -19.15256 -19.13861 -6.86830 -1.21105 -1.16952 -1.16377 -1.09959 -1.09749 -1.04434 -1.03965 -1.03771 -1.02441 -0.60090 -0.59748 -0.58987 -0.58450 -0.57751 -0.55961 -0.55651 -0.55526 -0.53578 -0.51169 -0.50775 -0.45504 -0.45172 -0.43630 -0.43049 -0.42579 -0.41975 -0.41350 -0.41061 -0.39966 -0.39868 -0.38229 -0.37612 -0.35450 -0.35225 -0.34996 -0.33904 -0.01202 0.01276 0.01534 0.03399 0.05546 0.06888 0.07789 0.09532 0.10127 0.11559 0.12068 0.12432 0.13589 0.14234 0.15122 0.15429 0.15589 0.15805 0.17003 0.17251 0.18733 0.19210 0.19524 0.20144 0.20535 0.20876 0.21180 0.22018 0.22503 0.23512 0.24797 0.25690 0.25862 0.26574 0.27482 0.27694 0.28244 0.28667 0.29359 0.30421 0.31665 0.32280 0.32575 0.32891 0.33590 0.34658 0.35939 0.37863 0.38933 0.39408 0.41254 0.43808 0.45914 0.46221 0.48108 0.49067 0.49839 0.50151 0.50839 0.51734 0.52097 0.52883 0.53039 0.54013 0.56089 0.57112 0.57681 0.59006 0.61052 0.62919 0.64812 0.66715 0.68265 0.73600 0.90406 0.92382 0.92547 0.93325 0.95229 0.95558 0.95790 0.96537 0.98120 0.99564 1.00958 1.01367 1.02505 1.04108 1.04554 1.06766 1.08310 1.10016 1.11732 1.16271 1.18918 1.19501 1.21000 1.22651 1.23916 1.25157 1.27012 1.28780 1.30741 1.32694 1.33409 1.35841 1.36322 1.37037 1.38777 1.39496 1.40337 1.41068 1.41967 1.43925 1.45093 1.47544 1.49137 1.49616 1.50174 1.51685 1.57489 1.57960 1.58431 1.59594 1.60483 1.63449 1.65007 1.65945 1.70540 1.72587 1.74311 1.75119 1.78760 1.82012 1.84164 1.84720 1.91902 1.94354 1.96048 1.98820 1.99650 2.01213 2.02323 2.04748 2.08468 2.12086 2.17931 2.18644 2.22030 2.22227 2.26042 2.28356 2.30326 2.36185 2.41439 2.41705 2.46070 2.54925 2.56276 2.61983 2.62377 2.63460 2.66211 2.69331 2.71647 2.72628 2.74810 2.77025 2.82399 2.84212 3.09750 3.09888 3.11169 3.11972 3.13355 3.14906 3.18759 3.20579 3.20749 3.25592 3.25957 3.27477 3.28206 3.29215 3.31882 3.32205 3.47021 3.48912 3.50989 3.64856 3.68324 3.70381 3.76516 3.78135 3.79219 3.80824 3.81954 3.83225 3.83617 3.84716 3.85186 3.85761 3.87805 3.88543 3.88779 3.90283 3.91464 3.94956 3.95389 4.08719 4.19875 4.22993 4.35406 4.63576 4.65121 4.94561 4.95988 4.96527 4.99883 5.11103 5.12545 5.26411 5.33500 5.35625 5.37976 5.52373 5.58320 5.60123 5.60689 5.65049 5.66411 5.74823 5.74832 6.28465 6.35204 6.37684 6.43583 6.44571 6.50730 6.57158 6.59425 6.62134 14.53312 49.82924 49.83807 49.87027 49.88475 49.89073 49.93594 66.82072 66.83845 66.85305 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 0.943365 -0.450779 -0.433977 -0.426250 -0.768865 0.383027 0.533277 0.329595 0.340892 0.334307 -0.559873 0.367692 -0.639117 0.519081 0.520022 0.576248 -0.652653 0.343747 -0.633457 0.336929 -0.639201 0.337898 0.338094 1.00000 -1.6507 5.6655 2.1078 6.2662 -8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033 29.8805 -5.1714 -24.7091 -1.7812 -4.6771 1.2033 -59.1696 30.8470 4.1218 24.7282 -7.9474 19.5566 0.7579 4.0396 17.1910 31.4841 -645.7162 -898.4780 -218.3352 -87.6814 -73.6389 -6.0399 20.8652 -3.1006 2.2191 -256.6475 -292.3636 -179.3421 28.8656 39.0982 24.7436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF46 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189219 RMSD=2.869e-09 Dipole=0.0078342,-2.4228567,0.4555735 Quadrupole=18.5878351,-0.480404,-18.1074311,-8.7771406,-4.2579947,2.3580877 PG=C01 [X(B1F3H13O6)] 0 0.9159132039 1.1644137331 0.0211852344 0 0.2417938226 0.9483628743 -1.2204315555 0 0.5323847686 2.4221616293 0.5466954039 0 0.4749426512 0.1611554247 0.935203651 0 2.3359517668 1.0862928264 -0.2427965287 0 -1.4406592098 0.5687699803 -1.0734900008 0 2.7423306155 -0.2133511781 -0.78548909 0 0.2750261879 -2.6819635231 -0.7700611068 0 -2.7321742109 3.0365199523 0.9003457692 0 -1.7072423735 -2.2016772849 0.5066805722 0 2.8943238741 -1.1753996236 -1.1759435959 0 3.7465422614 -1.515517321 -0.8593618156 0 -2.3524555532 0.4849377755 -0.7111731867 0 -2.3951620786 1.182419843 0.0521169352 0 2.1324444093 -1.7590932191 -0.7873754507 0 -2.4427215473 -0.462552724 -0.3163991588 0 -2.256686488 2.2274264618 1.133113139 0 -1.3120987846 2.4574129472 1.0821537225 0 0.9296430911 -2.3864811813 -0.1223499156 0 0.5425538673 -1.599968313 0.3035769998 0 -2.5697737985 -1.8814632464 0.2071573463 0 -3.1389828599 -1.9135983575 0.9886902442 0 2.8657660482 1.3025033513 0.5355445356 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1224;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; 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/ CONF46 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 46 696.8025015797 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) -0.0228220065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429240 0.000000 1.416045 2.319324 0.000000 1.427029 2.306690 2.294861 0.000000 1.446478 2.315231 2.379222 2.388916 0.000000 2.665809 1.730991 3.154832 2.805447 3.901368 0.000000 2.425852 2.791315 3.688428 2.870903 1.465856 4.265215 0.000000 3.978872 3.658307 5.277516 3.321328 4.327260 3.688213 3.490254 0.000000 4.193596 4.207444 3.340636 4.307498 5.549420 3.413770 6.585887 6.673422 0.000000 4.295023 4.087103 5.137842 3.244771 5.264967 3.200529 5.042008 2.406269 5.352025 0.000000 3.289674 3.398273 4.635589 3.478035 2.509541 4.673832 1.049330 3.048802 7.328624 5.005885 0.000000 3.996230 4.299342 5.273815 4.090851 3.023133 5.594387 1.646066 3.663331 8.111189 5.663979 0.970660 0.000000 3.417641 2.684071 3.695588 3.287791 4.749965 0.984720 5.142954 4.115385 3.041669 3.019498 5.522810 6.420401 0.000000 3.311269 2.937294 3.217468 3.171801 4.741271 1.598322 5.389211 4.768579 2.066581 3.483098 5.919975 6.769800 1.034851 0.000000 3.268120 3.330528 4.671491 3.066259 2.904170 4.274094 1.661711 2.074124 7.036393 4.075985 1.035444 1.633959 5.015557 5.464107 0.000000 3.747187 3.164582 4.232938 3.235473 5.023948 1.625098 5.212189 3.538043 3.715880 2.059841 5.452616 6.301629 1.030404 1.686417 4.778596 0.000000 3.525871 3.663002 2.856698 3.430808 4.928249 2.878565 5.884607 5.842410 0.966903 4.506802 6.591197 7.349717 2.539061 1.509890 6.232583 3.061320 0.000000 2.785954 3.161283 1.920958 2.913402 4.116277 2.868850 5.201872 5.688836 1.544355 4.711096 5.999193 6.718892 2.861647 1.964589 5.756643 3.429352 0.973518 0.000000 3.553821 3.577723 4.871189 2.795644 3.748649 3.905958 2.906559 0.967142 6.622972 2.717167 2.537075 3.039192 4.400447 4.880760 1.510829 3.887415 5.746045 5.471704 0.000000 2.803739 2.984468 4.029484 1.872186 3.275790 3.245439 2.819182 1.547573 5.707627 2.337710 2.810705 3.409560 3.709128 4.054022 1.934748 3.254221 4.813816 4.528605 0.974605 0.000000 4.632706 4.236843 5.316000 3.738000 5.751189 2.986403 5.655652 3.112659 4.969250 0.967580 5.680480 6.416169 2.547629 3.072769 4.807798 1.517749 4.223552 4.601436 3.550991 3.126519 0.000000 5.181931 4.949817 5.698519 4.167484 6.363239 3.646785 6.374041 3.916510 4.967592 1.537922 6.452237 7.140324 3.043212 3.319001 5.564731 2.072094 4.236436 4.738352 4.244025 3.757853 0.967381 0.000000 2.021277 3.177121 2.588132 2.679261 0.966056 4.655390 2.014493 4.928744 5.871697 5.761295 3.011646 3.265390 5.427021 5.284457 3.414857 5.658734 5.239474 4.368885 4.217820 3.724979 6.307977 6.826834 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:-.5066,-1.175,.0581;-.1876,-.6269,-1.2228;.3346,-2.2855,.312;-.2183,-.1807,1.0401;-1.9067,-1.5375,.0325;1.296,.2632,-1.2794;-2.7851,-.3933,-.228;-1.2264,2.7294,-.2034;3.6347,-1.8353,.0548;1.019,2.7947,.6592;-3.2944,.501,-.4329;-4.1297,.5111,.0615;2.1925,.6024,-1.0538;2.5933,-.1165,-.4265;-2.6836,1.2586,-.0793;2.0682,1.4826,-.5327;2.9927,-1.2532,.4835;2.1711,-1.7719,.5434;-1.6202,2.173,.4827;-.9377,1.5167,.7136;1.8612,2.8049,.183;2.5364,2.9416,.8622;-2.1822,-1.992,.8392; 0.9687074 0.7036891 0.4719656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.68D-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 -784.018921944968 -784.018921945 1 7.814020734066e+02 -3.238002419729e+03 9.757910864233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT992.300S Wed Jun 28 13:51:04 2023 -24.66012 -24.65486 -24.65255 -19.19873 -19.19403 -19.15725 -19.15303 -19.15256 -19.13861 -6.86830 -1.21105 -1.16952 -1.16377 -1.09959 -1.09749 -1.04434 -1.03965 -1.03771 -1.02441 -0.60090 -0.59748 -0.58987 -0.58450 -0.57751 -0.55961 -0.55651 -0.55526 -0.53578 -0.51169 -0.50775 -0.45504 -0.45172 -0.43630 -0.43049 -0.42579 -0.41975 -0.41350 -0.41061 -0.39966 -0.39868 -0.38229 -0.37612 -0.35450 -0.35225 -0.34996 -0.33904 -0.01202 0.01276 0.01534 0.03399 0.05546 0.06888 0.07789 0.09532 0.10127 0.11559 0.12068 0.12432 0.13589 0.14234 0.15122 0.15429 0.15589 0.15805 0.17003 0.17251 0.18733 0.19210 0.19524 0.20144 0.20535 0.20876 0.21180 0.22018 0.22503 0.23512 0.24797 0.25690 0.25862 0.26574 0.27482 0.27694 0.28244 0.28667 0.29359 0.30421 0.31665 0.32280 0.32575 0.32891 0.33590 0.34658 0.35939 0.37863 0.38933 0.39408 0.41254 0.43808 0.45914 0.46221 0.48108 0.49067 0.49839 0.50151 0.50839 0.51734 0.52097 0.52883 0.53039 0.54013 0.56089 0.57112 0.57681 0.59006 0.61052 0.62919 0.64812 0.66715 0.68265 0.73600 0.90406 0.92382 0.92547 0.93325 0.95229 0.95558 0.95790 0.96537 0.98120 0.99564 1.00958 1.01367 1.02505 1.04108 1.04554 1.06766 1.08310 1.10016 1.11732 1.16271 1.18918 1.19501 1.21000 1.22651 1.23916 1.25157 1.27012 1.28780 1.30741 1.32694 1.33409 1.35841 1.36322 1.37037 1.38777 1.39496 1.40337 1.41068 1.41967 1.43925 1.45093 1.47544 1.49137 1.49616 1.50174 1.51685 1.57489 1.57960 1.58431 1.59594 1.60483 1.63449 1.65007 1.65945 1.70540 1.72587 1.74311 1.75119 1.78760 1.82012 1.84164 1.84720 1.91902 1.94354 1.96048 1.98820 1.99650 2.01213 2.02323 2.04748 2.08468 2.12086 2.17931 2.18644 2.22030 2.22227 2.26042 2.28356 2.30326 2.36185 2.41439 2.41705 2.46070 2.54925 2.56276 2.61983 2.62377 2.63460 2.66211 2.69331 2.71647 2.72628 2.74810 2.77025 2.82399 2.84212 3.09750 3.09888 3.11169 3.11972 3.13355 3.14906 3.18759 3.20579 3.20749 3.25592 3.25957 3.27477 3.28206 3.29215 3.31882 3.32205 3.47021 3.48912 3.50989 3.64856 3.68324 3.70381 3.76516 3.78135 3.79219 3.80824 3.81954 3.83225 3.83617 3.84716 3.85186 3.85761 3.87805 3.88543 3.88779 3.90283 3.91464 3.94956 3.95389 4.08719 4.19875 4.22993 4.35406 4.63576 4.65121 4.94561 4.95988 4.96527 4.99883 5.11103 5.12545 5.26411 5.33500 5.35625 5.37976 5.52373 5.58320 5.60123 5.60689 5.65049 5.66411 5.74823 5.74832 6.28465 6.35204 6.37684 6.43583 6.44571 6.50730 6.57158 6.59425 6.62134 14.53312 49.82924 49.83807 49.87027 49.88475 49.89073 49.93594 66.82072 66.83845 66.85305 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 0.943365 -0.450779 -0.433977 -0.426250 -0.768865 0.383027 0.533277 0.329595 0.340892 0.334307 -0.559873 0.367692 -0.639117 0.519081 0.520022 0.576248 -0.652653 0.343747 -0.633457 0.336929 -0.639201 0.337898 0.338094 1.00000 -1.6507 5.6655 2.1078 6.2662 -8.8630 -43.9148 -63.4525 -1.7812 -4.6771 1.2033 29.8805 -5.1714 -24.7091 -1.7812 -4.6771 1.2033 -59.1696 30.8470 4.1218 24.7282 -7.9474 19.5566 0.7579 4.0396 17.1910 31.4841 -645.7162 -898.4780 -218.3352 -87.6814 -73.6389 -6.0399 20.8652 -3.1006 2.2191 -256.6475 -292.3636 -179.3421 28.8656 39.0982 24.7436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF46 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189219 RMSD=2.869e-09 Dipole=0.0078342,-2.4228567,0.4555735 Quadrupole=18.5878351,-0.480404,-18.1074311,-8.7771406,-4.2579947,2.3580877 PG=C01 [X(B1F3H13O6)] 0 0.9159132039 1.1644137331 0.0211852344 0 0.2417938226 0.9483628743 -1.2204315555 0 0.5323847686 2.4221616293 0.5466954039 0 0.4749426512 0.1611554247 0.935203651 0 2.3359517668 1.0862928264 -0.2427965287 0 -1.4406592098 0.5687699803 -1.0734900008 0 2.7423306155 -0.2133511781 -0.78548909 0 0.2750261879 -2.6819635231 -0.7700611068 0 -2.7321742109 3.0365199523 0.9003457692 0 -1.7072423735 -2.2016772849 0.5066805722 0 2.8943238741 -1.1753996236 -1.1759435959 0 3.7465422614 -1.515517321 -0.8593618156 0 -2.3524555532 0.4849377755 -0.7111731867 0 -2.3951620786 1.182419843 0.0521169352 0 2.1324444093 -1.7590932191 -0.7873754507 0 -2.4427215473 -0.462552724 -0.3163991588 0 -2.256686488 2.2274264618 1.133113139 0 -1.3120987846 2.4574129472 1.0821537225 0 0.9296430911 -2.3864811813 -0.1223499156 0 0.5425538673 -1.599968313 0.3035769998 0 -2.5697737985 -1.8814632464 0.2071573463 0 -3.1389828599 -1.9135983575 0.9886902442 0 2.8657660482 1.3025033513 0.5355445356 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:.9159,1.1644,.0212;.2418,.9484,-1.2204;.5324,2.4222,.5467;.4749,.1612,.9352;2.336,1.0863,-.2428;-1.4407,.5688,-1.0735;2.7423,-.2134,-.7855;.275,-2.682,-.7701;-2.7322,3.0365,.9003;-1.7072,-2.2017,.5067;2.8943,-1.1754,-1.1759;3.7465,-1.5155,-.8594;-2.3525,.4849,-.7112;-2.3952,1.1824,.0521;2.1324,-1.7591,-.7874;-2.4427,-.4626,-.3164;-2.2567,2.2274,1.1331;-1.3121,2.4574,1.0822;.9296,-2.3865,-.1224;.5426,-1.6,.3036;-2.5698,-1.8815,.2072;-3.139,-1.9136,.9887;2.8658,1.3025,.5355; 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/ CONF46 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 46 696.8025015797 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) -0.0228220065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429240 0.000000 1.416045 2.319324 0.000000 1.427029 2.306690 2.294861 0.000000 1.446478 2.315231 2.379222 2.388916 0.000000 2.665809 1.730991 3.154832 2.805447 3.901368 0.000000 2.425852 2.791315 3.688428 2.870903 1.465856 4.265215 0.000000 3.978872 3.658307 5.277516 3.321328 4.327260 3.688213 3.490254 0.000000 4.193596 4.207444 3.340636 4.307498 5.549420 3.413770 6.585887 6.673422 0.000000 4.295023 4.087103 5.137842 3.244771 5.264967 3.200529 5.042008 2.406269 5.352025 0.000000 3.289674 3.398273 4.635589 3.478035 2.509541 4.673832 1.049330 3.048802 7.328624 5.005885 0.000000 3.996230 4.299342 5.273815 4.090851 3.023133 5.594387 1.646066 3.663331 8.111189 5.663979 0.970660 0.000000 3.417641 2.684071 3.695588 3.287791 4.749965 0.984720 5.142954 4.115385 3.041669 3.019498 5.522810 6.420401 0.000000 3.311269 2.937294 3.217468 3.171801 4.741271 1.598322 5.389211 4.768579 2.066581 3.483098 5.919975 6.769800 1.034851 0.000000 3.268120 3.330528 4.671491 3.066259 2.904170 4.274094 1.661711 2.074124 7.036393 4.075985 1.035444 1.633959 5.015557 5.464107 0.000000 3.747187 3.164582 4.232938 3.235473 5.023948 1.625098 5.212189 3.538043 3.715880 2.059841 5.452616 6.301629 1.030404 1.686417 4.778596 0.000000 3.525871 3.663002 2.856698 3.430808 4.928249 2.878565 5.884607 5.842410 0.966903 4.506802 6.591197 7.349717 2.539061 1.509890 6.232583 3.061320 0.000000 2.785954 3.161283 1.920958 2.913402 4.116277 2.868850 5.201872 5.688836 1.544355 4.711096 5.999193 6.718892 2.861647 1.964589 5.756643 3.429352 0.973518 0.000000 3.553821 3.577723 4.871189 2.795644 3.748649 3.905958 2.906559 0.967142 6.622972 2.717167 2.537075 3.039192 4.400447 4.880760 1.510829 3.887415 5.746045 5.471704 0.000000 2.803739 2.984468 4.029484 1.872186 3.275790 3.245439 2.819182 1.547573 5.707627 2.337710 2.810705 3.409560 3.709128 4.054022 1.934748 3.254221 4.813816 4.528605 0.974605 0.000000 4.632706 4.236843 5.316000 3.738000 5.751189 2.986403 5.655652 3.112659 4.969250 0.967580 5.680480 6.416169 2.547629 3.072769 4.807798 1.517749 4.223552 4.601436 3.550991 3.126519 0.000000 5.181931 4.949817 5.698519 4.167484 6.363239 3.646785 6.374041 3.916510 4.967592 1.537922 6.452237 7.140324 3.043212 3.319001 5.564731 2.072094 4.236436 4.738352 4.244025 3.757853 0.967381 0.000000 2.021277 3.177121 2.588132 2.679261 0.966056 4.655390 2.014493 4.928744 5.871697 5.761295 3.011646 3.265390 5.427021 5.284457 3.414857 5.658734 5.239474 4.368885 4.217820 3.724979 6.307977 6.826834 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:-.5066,-1.175,.0581;-.1876,-.6269,-1.2228;.3346,-2.2855,.312;-.2183,-.1807,1.0401;-1.9067,-1.5375,.0325;1.296,.2632,-1.2794;-2.7851,-.3933,-.228;-1.2264,2.7294,-.2034;3.6347,-1.8353,.0548;1.019,2.7947,.6592;-3.2944,.501,-.4329;-4.1297,.5111,.0615;2.1925,.6024,-1.0538;2.5933,-.1165,-.4265;-2.6836,1.2586,-.0793;2.0682,1.4826,-.5327;2.9927,-1.2532,.4835;2.1711,-1.7719,.5434;-1.6202,2.173,.4827;-.9377,1.5167,.7136;1.8612,2.8049,.183;2.5364,2.9416,.8622;-2.1822,-1.992,.8392; 0.9687074 0.7036891 0.4719656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.56D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023805532755 -784.057508416187 -0.033702883432 -784.057660641071 -0.000152224884 -784.057817248943 -0.000156607872 -784.057824946559 -0.000007697616 -784.057825732263 -0.000000785704 -784.057825753314 -0.000000021051 -784.057825761142 -0.000000007828 -784.057825761183 -0.000000000040 -784.057825761 9 7.812897169425e+02 -3.238240052894e+03 9.761021722357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1048.200S Wed Jun 28 13:53:16 2023 -24.65811 -24.65290 -24.65042 -19.19816 -19.19331 -19.15697 -19.15274 -19.15223 -19.13680 -6.85816 -1.20718 -1.16644 -1.16068 -1.09843 -1.09625 -1.04327 -1.03838 -1.03650 -1.02174 -0.59894 -0.59561 -0.58838 -0.58327 -0.57539 -0.55798 -0.55529 -0.55388 -0.53282 -0.50868 -0.50470 -0.45443 -0.45091 -0.43548 -0.42961 -0.42502 -0.41931 -0.41313 -0.41031 -0.39886 -0.39792 -0.38140 -0.37499 -0.35478 -0.35236 -0.35010 -0.33842 -0.01268 0.01223 0.01474 0.03325 0.05379 0.06762 0.07477 0.09252 0.09883 0.11247 0.11862 0.12256 0.13258 0.13973 0.14927 0.15025 0.15367 0.15658 0.16743 0.16880 0.18364 0.18833 0.18997 0.19562 0.20075 0.20423 0.20564 0.20992 0.21886 0.22942 0.23823 0.24078 0.25247 0.25953 0.27107 0.27260 0.27750 0.27934 0.28548 0.29033 0.29935 0.30788 0.31621 0.31785 0.33139 0.33525 0.34556 0.36555 0.37666 0.37811 0.38929 0.40988 0.41620 0.42448 0.44019 0.45942 0.46562 0.46945 0.48528 0.48925 0.49525 0.49829 0.50311 0.50830 0.51501 0.53358 0.54056 0.54691 0.55553 0.56060 0.57466 0.57907 0.58836 0.59765 0.61289 0.62894 0.63482 0.64218 0.64756 0.67117 0.69120 0.69701 0.71017 0.71335 0.73230 0.75689 0.77171 0.78115 0.79077 0.80576 0.81623 0.81694 0.82993 0.83738 0.85145 0.85600 0.86302 0.88061 0.89566 0.91029 0.91678 0.91929 0.94069 0.94943 0.95928 0.97227 0.98493 0.99970 1.00518 1.01045 1.01761 1.03178 1.03845 1.04444 1.05784 1.05964 1.06647 1.08021 1.09959 1.10663 1.10958 1.13243 1.13638 1.13967 1.14915 1.15825 1.16454 1.17724 1.18862 1.20117 1.21065 1.21692 1.22325 1.23292 1.23759 1.26389 1.26915 1.27675 1.27896 1.29603 1.30321 1.31344 1.34035 1.34616 1.35062 1.35620 1.37119 1.37593 1.40083 1.40453 1.42686 1.43485 1.44279 1.44968 1.46504 1.47126 1.49036 1.49908 1.51225 1.52018 1.52862 1.53422 1.55159 1.55625 1.58210 1.59011 1.59381 1.60303 1.62240 1.62828 1.64030 1.65088 1.66362 1.68745 1.69313 1.70239 1.71292 1.73269 1.74644 1.75115 1.77991 1.81157 1.83025 1.84273 1.86012 1.87081 1.90903 1.91923 1.94493 1.97422 2.00538 2.03324 2.05257 2.11315 2.19544 2.19960 2.21845 2.23093 2.26131 2.27730 2.29200 2.31115 2.35609 2.44242 2.48827 2.53332 2.60248 2.65739 2.68960 2.69518 2.70976 2.72153 2.76093 2.77273 2.79669 2.79799 2.80216 2.83138 2.86007 2.89426 2.91433 2.93956 2.99520 3.01239 3.06360 3.12010 3.12701 3.15234 3.16338 3.17368 3.21147 3.24355 3.24913 3.28279 3.29306 3.30826 3.34039 3.35188 3.35940 3.36095 3.38179 3.38655 3.39591 3.40487 3.42670 3.43669 3.46086 3.47204 3.48736 3.51503 3.53322 3.54399 3.56062 3.56764 3.63024 3.69312 3.73207 3.73967 3.76070 3.78155 3.87932 3.89200 3.92422 3.97651 3.99363 4.00803 4.02441 4.04843 4.06780 4.08907 4.09076 4.11181 4.14784 4.16767 4.18112 4.22411 4.23329 4.27407 4.30381 4.31410 4.36789 4.38405 4.39719 4.54114 4.57296 4.59520 4.61053 4.64669 4.65652 4.66460 4.67673 4.69726 4.70721 4.73757 4.75047 4.76297 4.77317 4.79522 4.81196 4.84021 4.85205 4.87369 4.88562 4.89494 4.90751 4.92538 4.94343 4.94773 4.96466 5.01383 5.04559 5.05752 5.06598 5.07154 5.08368 5.08785 5.09567 5.11697 5.12683 5.14035 5.15023 5.16927 5.18632 5.20111 5.21791 5.24340 5.24635 5.26827 5.27936 5.28529 5.29943 5.30871 5.36167 5.37951 5.38379 5.39903 5.41640 5.42640 5.44154 5.44772 5.48264 5.51261 5.54141 5.57196 5.57478 5.58119 5.59603 5.62695 5.63101 5.63448 5.64984 5.69016 5.71070 5.73211 5.73414 5.74399 5.77330 5.79748 5.84904 5.89056 5.91328 5.94706 6.15250 6.40635 6.47044 6.49013 6.52298 6.56026 6.60256 6.64536 6.65167 6.65495 6.66743 6.69111 6.69413 6.70201 6.71776 6.73907 6.76368 6.78263 6.79735 6.82560 6.84760 6.88094 6.92688 6.96007 6.97073 6.97813 6.98780 7.01582 7.02181 7.03542 7.07356 7.08933 7.09299 7.13279 7.15763 7.22523 7.31382 7.36749 7.37978 7.44234 7.46248 7.65233 8.04898 8.07357 14.35289 14.36130 14.37893 14.38367 14.38661 14.39137 14.39612 14.39860 14.40958 14.41053 14.41602 14.43167 14.43829 14.44973 14.46861 14.47364 14.49357 14.52943 14.64845 14.65950 14.67022 14.67650 14.81454 14.81885 14.90596 14.93572 14.97136 15.04573 15.04896 15.05047 16.03921 19.33963 19.34673 19.35337 19.37585 19.38995 19.40845 19.42610 19.43662 19.46688 19.50164 19.52780 19.55249 19.58169 19.62796 19.63832 49.94822 49.96369 49.99008 50.02735 50.03756 50.15948 66.98350 67.05241 67.06407 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 1.249371 -0.506046 -0.424386 -0.439460 -1.053606 0.386886 0.678763 0.296122 0.306560 0.317494 -0.675996 0.316930 -0.751143 0.641638 0.653091 0.678241 -0.713731 0.384143 -0.733096 0.413198 -0.632473 0.301142 0.306359 1.00000 -1.6083 5.7775 1.9709 6.3128 -8.2471 -43.4051 -62.7925 -1.6927 -4.5152 1.0740 29.9011 -5.2569 -24.6443 -1.6927 -4.5152 1.0740 -57.7380 32.2267 3.7403 24.1827 -6.3751 18.6455 0.7837 4.1153 16.4713 30.2644 -637.6906 -891.6366 -216.5502 -87.6524 -70.4712 -3.9529 19.3145 -3.1251 1.9676 -254.9896 -288.2781 -178.6180 27.9033 36.5402 24.2382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF46 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0578258 RMSD=7.183e-09 Dipole=-0.0303775,-2.4507133,0.4018859 Quadrupole=18.610581,-0.6114999,-17.9990811,-8.7184649,-4.3274691,2.4496407 PG=C01 [X(B1F3H13O6)] 0 0.9159132039 1.1644137331 0.0211852344 0 0.2417938226 0.9483628743 -1.2204315555 0 0.5323847686 2.4221616293 0.5466954039 0 0.4749426512 0.1611554247 0.935203651 0 2.3359517668 1.0862928264 -0.2427965287 0 -1.4406592098 0.5687699803 -1.0734900008 0 2.7423306155 -0.2133511781 -0.78548909 0 0.2750261879 -2.6819635231 -0.7700611068 0 -2.7321742109 3.0365199523 0.9003457692 0 -1.7072423735 -2.2016772849 0.5066805722 0 2.8943238741 -1.1753996236 -1.1759435959 0 3.7465422614 -1.515517321 -0.8593618156 0 -2.3524555532 0.4849377755 -0.7111731867 0 -2.3951620786 1.182419843 0.0521169352 0 2.1324444093 -1.7590932191 -0.7873754507 0 -2.4427215473 -0.462552724 -0.3163991588 0 -2.256686488 2.2274264618 1.133113139 0 -1.3120987846 2.4574129472 1.0821537225 0 0.9296430911 -2.3864811813 -0.1223499156 0 0.5425538673 -1.599968313 0.3035769998 0 -2.5697737985 -1.8814632464 0.2071573463 0 -3.1389828599 -1.9135983575 0.9886902442 0 2.8657660482 1.3025033513 0.5355445356