Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF70 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:-.2193,-.3246,-.8841;.2457,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7351,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.5471;-1.6001,.1617,-2.3074; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141322/Gau-16508.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141322/" 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/ CONF70 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3882 1.4006 1.4272 1.4621 1.7013 1.3974 0.9652 1.0676 0.9854 0.9661 0.9652 0.9657 1.0407 1.0368 1.4653 1.0416 0.9697 1.4672 1.4837 0.9648 0.9658 0.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.1682 109.026 108.0876 107.8545 111.8725 109.8013 113.4465 114.9994 112.9307 108.0261 108.5046 106.6965 109.3793 107.6272 108.0412 107.769 108.6923 104.6993 108.6453 107.3635 104.3453 106.3702 108.8949 104.7486 105.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 8 20 23 1 1 8 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5641 180.2914 176.6051 178.5518 178.5138 176.9323 180.1818 179.2732 180.0249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -56.8354 62.7835 -175.0782 59.0815 -176.3077 -62.3817 62.2292 177.9035 -57.4856 -128.622 -12.1061 29.3769 -86.4748 -97.2362 146.9121 157.6108 -89.0823 41.4681 154.7749 70.9603 -39.9973 -172.0995 76.9429 114.5905 2.9524 -129.6984 118.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 660.4984880197 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= 2.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 30 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00196 0.00208 0.00405 0.00716 0.01011 0.01229 0.01892 0.02156 0.02526 0.02825 0.03161 0.03348 0.03450 0.03976 0.04052 0.04506 0.04528 0.05132 0.05377 0.05682 0.05859 0.06494 0.07039 0.07763 0.08232 0.09346 0.09748 0.10580 0.11050 0.11467 0.12443 0.13049 0.13438 0.13614 0.14408 0.15610 0.15876 0.15948 0.16040 0.16457 0.19375 0.22090 0.25599 0.33034 0.34772 0.38675 0.38988 0.40921 0.41751 0.42205 0.46903 0.48895 0.53506 0.54128 0.54261 0.54337 0.54411 0.54440 0.54881 0.56551 0.73713 0.83155 -1.07794359e-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 2.63966 2.72899 2.70397 2.73499 3.25460 2.71658 1.82540 1.99624 1.86193 1.82715 1.82789 1.82720 1.94488 1.95178 2.87222 1.95398 1.83450 2.85586 2.86530 1.82780 1.83975 1.83895 1.89050 1.91875 1.90843 1.86519 1.94909 1.93109 2.07670 2.00977 1.96633 1.92333 1.89785 1.83613 1.91129 1.83017 1.90383 1.89802 1.93060 1.83859 1.94530 1.94837 1.84352 1.76862 1.95399 1.84533 1.77367 3.05884 2.89146 3.13538 2.95867 3.00146 3.07819 3.14061 3.13023 3.10117 3.18752 -1.04290 1.00513 3.13058 1.04647 -3.01060 -1.04558 1.18053 -3.12089 -0.89478 -2.32326 -0.33331 0.50058 -1.51531 -1.71876 2.54853 2.67151 -1.57025 0.67762 2.71905 1.85538 -0.07923 -2.42587 1.92271 1.99626 0.06326 -2.28803 2.06216 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00007 0.00015 -0.00003 0.00004 -0.00015 0.00031 0.00001 -0.00010 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00007 -0.00013 0.00013 -0.00000 -0.00053 0.00020 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00008 0.00001 0.00009 0.00031 -0.00038 -0.00005 0.00037 0.00009 0.00004 0.00014 -0.00010 0.00010 -0.00004 0.00004 0.00002 0.00013 -0.00022 0.00001 0.00015 0.00009 0.00009 0.00043 -0.00020 -0.00029 0.00015 0.00004 -0.00012 -0.00019 0.00048 -0.00033 0.00027 -0.00017 0.00011 0.00007 0.00008 -0.00062 -0.00049 -0.00062 -0.00048 -0.00058 -0.00045 -0.00025 -0.00018 0.00007 0.00015 0.00021 0.00030 0.00108 0.00119 0.00093 0.00103 -0.00016 -0.00016 0.00002 0.00003 0.00085 0.00044 0.00088 0.00047 -0.00006 -0.00006 -0.00003 -0.00006 -0.00010 0.00017 -0.00001 -0.00009 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00017 0.00010 -0.00000 -0.00041 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00001 -0.00008 -0.00004 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00015 -0.00007 0.00002 -0.00006 -0.00002 0.00002 -0.00008 -0.00001 0.00020 0.00002 -0.00002 0.00001 0.00002 0.00023 0.00001 0.00032 0.00021 -0.00027 0.00021 0.00005 -0.00018 -0.00008 -0.00053 -0.00048 -0.00049 -0.00011 -0.00017 -0.00008 -0.00014 -0.00013 -0.00019 0.00040 0.00043 0.00014 0.00003 0.00020 0.00009 -0.00010 -0.00015 -0.00011 -0.00016 -0.00002 -0.00013 0.00003 -0.00007 0.00005 0.00006 0.00016 0.00017 0.00001 0.00009 -0.00006 -0.00002 -0.00025 0.00048 -0.00001 -0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00010 -0.00030 0.00024 -0.00000 -0.00094 0.00019 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00008 0.00023 -0.00042 0.00000 0.00032 0.00010 0.00003 0.00015 0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00015 -0.00030 0.00000 0.00036 0.00011 0.00006 0.00044 -0.00018 -0.00006 0.00016 0.00036 0.00009 -0.00045 0.00069 -0.00028 0.00009 -0.00025 -0.00041 -0.00041 -0.00041 -0.00074 -0.00066 -0.00070 -0.00062 -0.00071 -0.00063 0.00015 0.00024 0.00020 0.00018 0.00042 0.00039 0.00099 0.00103 0.00082 0.00087 -0.00019 -0.00028 0.00006 -0.00004 0.00090 0.00050 0.00104 0.00064 2.63967 2.72908 2.70392 2.73496 3.25435 2.71706 1.82539 1.99605 1.86193 1.82716 1.82789 1.82720 1.94492 1.95168 2.87192 1.95421 1.83450 2.85492 2.86548 1.82780 1.83970 1.83895 1.89051 1.91875 1.90838 1.86517 1.94906 1.93118 2.07693 2.00935 1.96634 1.92365 1.89795 1.83616 1.91144 1.83023 1.90386 1.89800 1.93059 1.83858 1.94545 1.94807 1.84352 1.76898 1.95410 1.84540 1.77411 3.05866 2.89140 3.13554 2.95903 3.00155 3.07774 3.14130 3.12995 3.10126 3.18727 -1.04332 1.00473 3.13017 1.04573 -3.01126 -1.04628 1.17992 -3.12161 -0.89541 -2.32311 -0.33306 0.50079 -1.51513 -1.71834 2.54892 2.67250 -1.56921 0.67844 2.71991 1.85519 -0.07951 -2.42582 1.92267 1.99717 0.06376 -2.28698 2.06279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001645 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.318752e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3968 1.4441 1.4309 1.4473 1.7223 1.4376 0.966 1.0564 0.9853 0.9669 0.9673 0.9669 1.0292 1.0328 1.5199 1.034 0.9708 1.5113 1.5162 0.9672 0.9736 0.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.3179 109.9364 109.3449 106.8674 111.6745 110.6435 118.9862 115.1514 112.6625 110.1989 108.7388 105.2027 109.5088 104.861 109.0816 108.7483 110.6153 105.3432 111.4573 111.6336 105.6257 101.3345 111.9552 105.7298 101.624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 8 20 23 1 1 8 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.6683 179.644 169.519 171.971 176.3675 179.9439 179.3488 177.6839 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -59.7539 57.59 179.3691 59.9585 -172.4948 -59.9071 67.6397 -178.8139 -51.2671 -133.1132 -19.097 28.6813 -86.821 -98.4776 146.0201 153.0664 -89.9685 38.8248 155.7899 106.3053 -4.5393 -138.9924 110.163 114.3774 3.6244 -131.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200202641 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:-.2193,-.3246,-.8841;.2458,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7352,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.547;-1.6001,.1617,-2.3074; 0.000000 1.388163 0.000000 1.400574 2.286756 0.000000 1.427210 2.292521 2.285666 0.000000 1.462126 2.307622 2.371754 2.364014 0.000000 2.411925 2.792195 2.897388 3.638428 1.397380 0.000000 2.619820 2.907549 2.954472 1.701266 3.919709 5.027814 0.000000 3.764934 3.145247 3.451496 4.132601 5.120051 5.471537 3.260157 0.000000 5.927368 6.310021 5.571695 5.059646 7.224128 8.264949 3.616709 4.937197 0.000000 4.639253 4.872433 3.895347 5.966476 4.493328 3.518506 6.771148 5.781752 9.064963 0.000000 3.450212 3.518342 3.581286 2.680553 4.823819 5.843586 0.985362 2.952854 2.959306 7.273984 0.000000 4.127625 4.427011 4.073005 3.212614 5.447303 6.528411 1.644661 3.684185 1.996296 7.810377 1.040695 0.000000 3.343345 3.499396 3.600543 4.651880 2.464615 1.067615 5.943664 5.927146 9.103877 2.972582 6.699215 7.408815 0.000000 3.428703 3.539010 3.308721 4.825775 2.935362 1.702434 5.913520 5.452509 8.839189 2.000687 6.571499 7.256916 1.041621 0.000000 3.415279 3.324497 3.267913 3.064108 4.870825 5.690345 1.622661 1.997557 3.230282 6.672683 1.036841 1.695340 6.431730 6.157976 0.000000 3.724602 3.536876 4.178789 5.016585 2.923316 1.649654 6.239086 6.034106 9.536981 3.550049 6.960214 7.760400 0.969697 1.625356 6.686909 0.000000 5.289807 5.785042 5.061288 4.294128 6.513290 7.635200 2.971418 4.908129 0.965242 8.727544 2.505937 1.465252 8.528953 8.352653 3.014005 8.975405 0.000000 5.817125 6.287999 5.769085 4.667469 6.974456 8.178274 3.385959 5.607885 1.528145 9.533378 2.957886 1.995452 9.119865 9.027772 3.658353 9.532051 0.964835 0.000000 3.847835 3.558734 3.334184 4.010410 5.268289 5.758948 2.946051 0.966124 4.089790 5.987585 2.520318 3.035521 6.293585 5.804617 1.483672 6.529836 4.114522 4.885866 0.000000 3.510398 3.460887 2.693247 3.863589 4.855288 5.257725 3.121463 1.525922 4.369262 5.189592 2.936353 3.355759 5.749370 5.184200 1.985361 6.096021 4.321762 5.174396 0.965759 0.000000 3.958229 4.011234 3.347970 5.335521 3.930510 2.977938 6.093748 5.009281 8.579377 0.965664 6.585862 7.207822 2.507687 1.467182 5.979302 2.964236 8.233608 9.013107 5.311200 4.593621 0.000000 3.404388 3.583246 2.558394 4.699748 3.661678 3.035011 5.323396 4.300550 7.644641 1.530042 5.774662 6.339359 2.901341 1.963291 5.148487 3.448071 7.319252 8.121642 4.487980 3.712433 0.966169 0.000000 2.041833 3.165696 2.640502 2.588485 0.965190 1.928469 4.224242 5.755683 7.286648 4.725809 5.164454 5.632929 2.911632 3.380396 5.292245 3.542224 6.526485 6.970160 5.768472 5.277757 4.334259 4.032821 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:-.5077,-.7957,.1072;-.6208,-.2766,1.3897;-.4144,.2429,-.8277;.6884,-1.5696,.0224;-1.6686,-1.6494,-.1409;-2.9059,-1.008,-.0385;2.0906,-.6951,.4269;1.213,2.2783,1.4354;5.143,.5873,-1.0287;-3.7866,2.0867,-1.4621;2.8191,-.0808,.6774;3.5646,-.1399,-.0464;-3.8358,-.4873,.0239;-3.661,.5037,-.2452;2.416,.8745,.6788;-4.1234,-.4962,.9499;4.62,-.2234,-1.0593;5.2358,-.9217,-.8063;1.8053,2.2266,.6738;1.2155,2.2562,-.0904;-3.3297,1.8781,-.6374;-2.3925,1.8648,-.8719;-1.6324,-2.0937,-.997; 1.3839367 0.4071871 0.3586063 -24.65492 -24.64411 -24.64263 -19.18771 -19.18546 -19.16028 -19.16010 -19.15898 -19.13535 -6.85707 -1.20723 -1.16378 -1.15790 -1.09099 -1.09067 -1.05043 -1.04764 -1.04310 -1.02035 -0.59471 -0.58600 -0.58535 -0.58068 -0.57680 -0.55949 -0.55864 -0.55727 -0.53596 -0.50899 -0.50285 -0.45841 -0.45067 -0.43166 -0.42843 -0.42331 -0.41715 -0.40913 -0.40301 -0.39512 -0.39008 -0.37434 -0.37000 -0.36032 -0.35618 -0.35167 -0.33603 -0.01173 0.00949 0.01808 0.03072 0.04328 0.06266 0.08629 0.09433 0.10292 0.10941 0.11583 0.12713 0.13583 0.13719 0.14103 0.14741 0.15228 0.15437 0.16433 0.16500 0.17482 0.18002 0.18481 0.19044 0.19585 0.20342 0.21316 0.21657 0.22183 0.22476 0.23212 0.24528 0.26148 0.26453 0.27381 0.27565 0.27939 0.28400 0.28954 0.29500 0.30305 0.31660 0.32318 0.33091 0.33853 0.34144 0.35190 0.35902 0.36899 0.39014 0.40758 0.42154 0.43023 0.45761 0.47006 0.47703 0.48222 0.49280 0.49645 0.49969 0.51944 0.52886 0.53184 0.53631 0.54587 0.55749 0.57525 0.60050 0.61459 0.61960 0.64789 0.65144 0.67399 0.75298 0.87853 0.89891 0.91195 0.91765 0.92660 0.94400 0.96216 0.97238 0.97931 0.99286 0.99988 1.00696 1.01767 1.02179 1.03552 1.05171 1.08098 1.09243 1.10234 1.15501 1.16488 1.18962 1.19809 1.21281 1.24178 1.25742 1.27416 1.28371 1.29090 1.30237 1.31471 1.34092 1.36181 1.38729 1.38910 1.40755 1.42096 1.42430 1.43394 1.44005 1.45067 1.46489 1.47409 1.47858 1.49784 1.51880 1.55225 1.57451 1.58777 1.59691 1.62039 1.62596 1.64480 1.65474 1.68209 1.69960 1.73220 1.73984 1.80675 1.82639 1.86743 1.88003 1.91041 1.93131 1.96127 1.96131 1.98660 2.00006 2.01806 2.02267 2.04099 2.06351 2.07903 2.11492 2.15498 2.22975 2.24770 2.28640 2.31868 2.32982 2.35763 2.39184 2.47371 2.55630 2.56121 2.58070 2.60526 2.61961 2.63814 2.64184 2.67943 2.73852 2.78533 2.79429 2.81710 2.81880 3.09018 3.11141 3.12488 3.12997 3.16123 3.16375 3.17887 3.19757 3.24255 3.26151 3.26845 3.27976 3.28126 3.28575 3.29399 3.30170 3.46868 3.47608 3.50428 3.63968 3.67770 3.70543 3.77211 3.78918 3.79759 3.81472 3.82425 3.83343 3.83560 3.84531 3.85203 3.86458 3.86583 3.88147 3.88989 3.91419 3.92314 3.96276 3.97065 4.09901 4.23964 4.25852 4.38272 4.64756 4.65752 4.94445 4.94626 4.96162 5.00759 5.10319 5.11045 5.25487 5.33055 5.35191 5.37985 5.51929 5.57394 5.57828 5.58470 5.68183 5.71644 5.80393 5.83610 6.28617 6.31566 6.37374 6.41860 6.42279 6.47904 6.54264 6.57824 6.61469 14.56140 49.83434 49.83896 49.87242 49.87973 49.89629 49.93381 66.83574 66.83899 66.84525 1-A. 1.2770 4.3385 -3.1879 5.5331 30.3996 -50.3274 -55.5911 -3.6492 1.4199 -1.0453 55.5726 -25.1544 -30.4181 -3.6492 1.4199 -1.0453 166.2340 11.0203 -3.2935 -5.8203 4.2921 -39.0045 -29.1892 14.7465 -19.9487 15.8405 -348.8113 -610.9743 -234.4664 -142.8402 -199.5124 -37.4452 -3.1213 40.3649 0.5126 -431.8365 -378.4708 -93.6772 -99.8682 41.5153 -10.5964 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; 0.000000 1.396846 0.000000 1.444120 2.303180 0.000000 1.430881 2.315520 2.309122 0.000000 1.447292 2.320600 2.392488 2.366913 0.000000 2.435102 2.840507 2.908539 3.679375 1.437551 0.000000 2.720668 3.085175 3.025606 1.722258 3.986115 5.153267 0.000000 3.984312 3.642536 3.342607 4.270419 5.347212 5.743528 3.438116 0.000000 6.033924 6.560757 5.634655 5.090519 7.234437 8.330052 3.669266 4.903446 0.000000 4.312560 4.632508 3.380600 5.565551 4.314604 3.481096 6.363366 5.213279 8.489620 0.000000 3.524227 3.708108 3.574841 2.687972 4.871662 5.947108 0.985289 3.055941 3.027162 6.770216 0.000000 4.212045 4.613741 4.124097 3.223238 5.475222 6.614255 1.637543 3.717863 2.069067 7.303432 1.029185 0.000000 3.338436 3.533485 3.547427 4.665338 2.490762 1.056367 6.045005 6.157370 9.133998 3.053972 6.774710 7.465823 0.000000 3.334625 3.497427 3.146455 4.730738 2.881871 1.656910 5.907073 5.526572 8.775105 2.076413 6.528462 7.209972 1.033999 0.000000 3.416054 3.516049 3.127284 2.980008 4.839895 5.721841 1.603519 2.077222 3.288551 6.066490 1.032838 1.684027 6.437006 6.048075 0.000000 3.754213 3.604812 4.148593 5.083517 2.981117 1.651913 6.415168 6.408957 9.671939 3.662964 7.127808 7.903994 0.970777 1.629975 6.802241 0.000000 5.423041 6.020461 5.198517 4.348104 6.557007 7.738396 3.012614 4.924658 0.967278 8.251577 2.549057 1.519913 8.602547 8.338199 3.048743 9.134994 0.000000 6.008232 6.555601 5.959326 4.805112 7.095926 8.351841 3.472907 5.666623 1.538268 9.112384 3.042719 2.078755 9.262282 9.069758 3.727885 9.758116 0.967229 0.000000 3.603101 3.607003 2.818594 3.736699 4.974649 5.510909 2.885830 0.966887 4.201058 5.045066 2.542412 3.062482 6.016121 5.413362 1.516249 6.397928 4.181524 4.992841 0.000000 2.833016 2.979606 1.894200 3.231223 4.126630 4.585153 2.853540 1.545885 4.739013 4.182763 2.845186 3.427505 5.076939 4.474784 1.956284 5.508766 4.574631 5.401384 0.973552 0.000000 3.618191 3.755817 2.854836 4.948210 3.710623 2.886192 5.754487 4.642135 8.177757 0.966913 6.184232 6.816900 2.534495 1.511258 5.506807 3.030756 7.893995 8.715409 4.557611 3.673313 0.000000 2.902910 3.210570 1.934772 4.136590 3.257724 2.815412 4.853228 3.927300 7.214791 1.546633 5.270958 5.866290 2.827500 1.955381 4.603030 3.415638 6.922672 7.747601 3.716439 2.792516 0.973128 0.000000 2.026095 3.173253 2.687238 2.548449 0.965961 1.989612 4.212832 5.870270 7.176443 4.573468 5.125366 5.569224 2.965126 3.361821 5.161446 3.615212 6.466069 6.996554 5.362612 4.518152 4.143914 3.653784 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:-.5757,-.8036,.1433;-.7793,-.4929,1.4898;-.4517,.4319,-.594;.6607,-1.5066,-.0137;-1.6821,-1.6037,-.3367;-2.9728,-.9769,-.2488;2.1239,-.7413,.4757;1.32,2.4813,1.3642;5.16,.632,-1.0602;-3.1535,2.334,-1.3087;2.8279,-.099,.7259;3.5835,-.1485,.029;-3.8732,-.4254,-.2157;-3.5831,.5621,-.3151;2.3766,.829,.68;-4.2857,-.5433,.655;4.6899,-.2119,-1.0113;5.3618,-.8658,-.7738;1.5453,2.0857,.5112;.7129,1.7193,.164;-2.8984,1.8988,-.4839;-1.9707,1.6302,-.6032;-1.5363,-1.9432,-1.2292; 1.4511568 0.4227459 0.3721144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 302 302 302 303 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 5.02406616e-01 1.70688695e+00 -1.25419983e+00 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 -0.005737219 -0.000076276 -0.005871358 0.003201983 -0.008541717 0.004309662 -0.002901850 0.004920962 0.007647487 0.005390218 0.003859273 -0.003516985 -0.000773880 -0.000389967 -0.001758202 0.000911531 0.000306702 0.000081088 0.000258682 -0.000306272 -0.000322513 0.000419533 -0.002214283 0.000612204 0.000009288 0.000990903 0.002858039 -0.002310401 0.000632435 0.001038483 -0.000130373 0.000386554 -0.000113675 -0.000757221 -0.002902170 -0.000077049 -0.001043193 -0.001265377 0.000652591 0.000713559 -0.000899712 -0.002480451 0.000744196 0.000406778 -0.002089028 -0.000511290 -0.000683159 -0.000359006 -0.000366802 0.001547238 -0.000036132 0.001874779 0.000899541 -0.002639515 0.000342768 -0.000451273 0.001204900 -0.002434125 0.001624206 -0.000132142 -0.000584186 -0.000218337 0.001010426 0.003059573 0.001379017 0.000176617 0.000624430 0.000994936 -0.000195442 0.008541717 0.002428940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017247762721 -784.017248196508 -0.000000433786 -784.017248197208 -0.000000000701 -784.017248201455 -0.000000004247 -784.017248201543 -0.000000000087 -784.017248202 5 7.814062516935e+02 -3.185112976294e+03 9.501001447420e+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) PT10132.700S Wed Jun 28 12:23:12 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 0.954704 -0.431021 -0.427540 -0.460221 -0.809475 0.587314 0.381551 0.317546 0.342895 0.344759 -0.666583 0.572122 -0.637295 0.541706 0.523094 0.362470 -0.636795 0.346451 -0.575215 0.321214 -0.625953 0.343489 0.330785 1.00000 -24.65973 -24.65789 -24.64876 -19.19643 -19.19364 -19.15689 -19.15314 -19.15179 -19.13984 -6.86823 -1.21028 -1.16868 -1.16413 -1.09787 -1.09666 -1.04370 -1.03986 -1.03722 -1.02556 -0.60023 -0.59517 -0.58951 -0.58118 -0.58111 -0.55955 -0.55617 -0.55547 -0.53766 -0.51411 -0.50521 -0.45929 -0.45187 -0.43467 -0.42854 -0.42703 -0.41776 -0.41399 -0.40327 -0.39906 -0.39466 -0.38197 -0.37771 -0.35754 -0.35192 -0.34834 -0.34152 -0.01005 0.01072 0.02053 0.03185 0.04395 0.06670 0.08425 0.09651 0.10474 0.10870 0.11878 0.12603 0.13633 0.13846 0.14018 0.14858 0.15174 0.15887 0.16881 0.17329 0.18062 0.18309 0.18664 0.19006 0.19536 0.20878 0.21129 0.21399 0.22625 0.23549 0.24371 0.25104 0.25324 0.25920 0.26713 0.27092 0.27617 0.27846 0.27963 0.29503 0.29830 0.30699 0.32564 0.32940 0.33515 0.33996 0.35685 0.35945 0.37633 0.38673 0.41199 0.42247 0.44483 0.45695 0.47671 0.48131 0.48590 0.49375 0.49569 0.50116 0.51508 0.52270 0.53190 0.53807 0.54653 0.55203 0.57356 0.61434 0.62064 0.63880 0.64921 0.66645 0.66728 0.74898 0.88515 0.90163 0.91854 0.93357 0.94270 0.94403 0.95642 0.96674 0.98577 0.98923 1.00720 1.01187 1.02566 1.03795 1.04205 1.07130 1.08256 1.09011 1.11164 1.16725 1.17478 1.18327 1.20069 1.21671 1.24806 1.26318 1.27524 1.29054 1.29303 1.29464 1.32005 1.34719 1.36078 1.37327 1.38049 1.38525 1.40329 1.41751 1.42467 1.42909 1.43291 1.45459 1.45888 1.46830 1.48855 1.50548 1.54463 1.56238 1.58373 1.59672 1.60470 1.61845 1.64704 1.65848 1.69710 1.71497 1.72730 1.74980 1.79298 1.82616 1.85979 1.87439 1.92731 1.93426 1.96129 1.98911 1.99572 2.00295 2.01340 2.04815 2.04973 2.09577 2.12734 2.14755 2.18488 2.20938 2.24758 2.26617 2.30356 2.35230 2.37682 2.40614 2.44893 2.55502 2.56274 2.56842 2.60433 2.62563 2.67165 2.68768 2.70808 2.72747 2.77380 2.77747 2.79616 2.80733 3.09761 3.10862 3.11736 3.12755 3.13217 3.13745 3.17794 3.19183 3.21886 3.25097 3.25994 3.27686 3.28135 3.28571 3.31848 3.31893 3.46766 3.47878 3.50821 3.65666 3.68896 3.70573 3.76702 3.78669 3.79689 3.81083 3.81603 3.82118 3.83243 3.83781 3.84812 3.85802 3.86165 3.86771 3.88726 3.90464 3.91937 3.94123 3.95725 4.08132 4.21093 4.22411 4.35652 4.63699 4.65161 4.94386 4.95147 4.96367 5.00683 5.09228 5.09757 5.25561 5.33712 5.34675 5.36825 5.51700 5.57857 5.60164 5.60708 5.65544 5.67432 5.74992 5.76717 6.29227 6.31870 6.36323 6.41768 6.43237 6.52732 6.54148 6.60986 6.62851 14.53125 49.82511 49.83316 49.86528 49.87793 49.89261 49.93011 66.82406 66.83138 66.84296 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 0.957801 -0.421839 -0.453293 -0.445395 -0.784596 0.569002 0.381247 0.334908 0.342366 0.345668 -0.613287 0.562060 -0.592184 0.519102 0.513622 0.371593 -0.648695 0.346585 -0.652645 0.346322 -0.653793 0.343139 0.332312 1.00000 7.77596081e-01 1.30303061e+00 -9.76602180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9765 3.3120 -2.4823 4.5866 30.7732 -51.2180 -56.5995 -0.6597 2.6258 2.5216 56.4546 -25.5366 -30.9180 -0.6597 2.6258 2.5216 179.2452 15.7593 -6.6828 -1.0762 -0.8226 -23.0956 -16.5407 14.3820 -9.2183 17.7546 -178.2823 -565.4124 -228.2142 -51.1486 -259.8588 -31.2372 16.9563 35.8701 10.3296 -392.1345 -400.6177 -80.9439 -73.5755 58.7348 4.6612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172482 6.357E-9 1.677E-5 26.6394199,-8.6270311,-18.0123888,27.0221865,6.72404,1.7795959 C01 [X(B1F3H13O6)] 0.0136099 1.230368 1.3199643 0.000008817 -0.000003842 -0.000009345 -0.000005037 0.000002200 -0.000014291 -0.000013093 0.000008473 0.000022021 0.000014909 0.000000833 -0.000012742 0.000019012 0.000034807 -0.000019308 -0.000021214 -0.000016159 0.000003383 -0.000013031 -0.000000947 0.000009016 0.000007949 -0.000017770 -0.000008025 -0.000000433 -0.000010583 0.000025886 0.000002331 -0.000010773 -0.000000033 -0.000011215 0.000010607 0.000034567 0.000005750 0.000006167 0.000010179 0.000016275 0.000015144 -0.000041526 0.000013381 0.000018442 0.000033509 0.000026530 -0.000013356 -0.000018308 0.000000288 0.000009579 -0.000023931 0.000001074 -0.000016290 0.000019864 0.000001684 0.000005399 0.000025486 -0.000037657 -0.000008119 -0.000007336 0.000005417 -0.000010113 0.000019223 -0.000023817 -0.000012742 -0.000042727 0.000004264 -0.000004132 -0.000009463 -0.000002185 0.000013176 0.000003904 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF70 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; Optimization basicity/ CONF70 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/CONF70/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3968 1.4441 1.4309 1.4473 1.7223 1.4376 0.966 1.0564 0.9853 0.9669 0.9673 0.9669 1.0292 1.0328 1.5199 1.034 0.9708 1.5113 1.5162 0.9672 0.9736 0.9731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.3179 109.9364 109.3449 106.8674 111.6745 110.6435 118.9862 115.1514 112.6625 110.1989 108.7388 105.2027 109.5088 104.861 109.0816 108.7483 110.6153 105.3432 111.4573 111.6336 105.6257 101.3345 111.9552 105.7298 101.624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 8 20 23 1 1 8 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6683 179.644 169.519 171.971 176.3675 179.9439 179.3488 177.6839 182.6315 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -59.7539 57.59 179.3691 59.9585 -172.4948 -59.9071 67.6397 -178.8139 -51.2671 -133.1132 -19.097 28.6813 -86.821 -98.4776 146.0201 153.0664 -89.9685 38.8248 155.7899 106.3053 -4.5393 -138.9924 110.163 114.3774 3.6244 -131.0942 118.1528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00112 0.00132 0.00221 0.00271 0.00610 0.00789 0.00931 0.01058 0.01278 0.01355 0.01524 0.01673 0.01938 0.02074 0.02334 0.02374 0.02581 0.02641 0.02853 0.03004 0.03504 0.03735 0.03909 0.04077 0.04100 0.04393 0.04639 0.04893 0.05425 0.05656 0.06601 0.07408 0.07865 0.08190 0.08395 0.08862 0.08929 0.09140 0.09700 0.10552 0.13918 0.16822 0.18956 0.23782 0.26597 0.28475 0.30616 0.34536 0.34583 0.35918 0.38954 0.44513 0.48243 0.49078 0.50864 0.51996 0.52137 0.52154 0.52238 0.52287 0.65091 0.85873 Angle between quadratic step and forces= 64.68 degrees. 1 2 3 0.00134567 0.00000465 0.00000000 0.00000090 0.00000010 0.00000010 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 2.63966 2.72899 2.70397 2.73499 3.25460 2.71658 1.82540 1.99624 1.86193 1.82715 1.82789 1.82720 1.94488 1.95178 2.87222 1.95398 1.83450 2.85586 2.86530 1.82780 1.83975 1.83895 1.89050 1.91875 1.90843 1.86519 1.94909 1.93109 2.07670 2.00977 1.96633 1.92333 1.89785 1.83613 1.91129 1.83017 1.90383 1.89802 1.93060 1.83859 1.94530 1.94837 1.84352 1.76862 1.95399 1.84533 1.77367 3.05884 2.89146 3.13538 2.95867 3.00146 3.07819 3.14061 3.13023 3.10117 3.18752 -1.04290 1.00513 3.13058 1.04647 -3.01060 -1.04558 1.18053 -3.12089 -0.89478 -2.32326 -0.33331 0.50058 -1.51531 -1.71876 2.54853 2.67151 -1.57025 0.67762 2.71905 1.85538 -0.07923 -2.42587 1.92271 1.99626 0.06326 -2.28803 2.06216 -0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00017 0.00011 -0.00017 -0.00026 0.00234 -0.00002 -0.00086 0.00002 0.00000 0.00000 0.00000 0.00013 -0.00028 -0.00070 0.00076 0.00000 -0.00282 0.00082 0.00000 -0.00005 0.00004 0.00001 -0.00011 -0.00004 0.00002 -0.00001 0.00013 0.00028 -0.00078 0.00003 -0.00015 0.00019 0.00006 0.00018 -0.00007 -0.00011 0.00015 -0.00022 0.00002 0.00034 -0.00081 0.00002 -0.00000 0.00070 0.00015 0.00042 -0.00046 0.00083 0.00023 0.00044 -0.00024 -0.00049 -0.00012 -0.00022 0.00019 -0.00010 -0.00285 -0.00290 -0.00282 -0.00154 -0.00241 -0.00151 -0.00239 -0.00161 -0.00249 0.00167 0.00220 0.00103 0.00103 0.00194 0.00193 0.00075 0.00079 0.00045 0.00049 -0.00089 -0.00060 -0.00060 -0.00032 0.00065 -0.00003 0.00062 -0.00006 0.00003 0.00017 0.00011 -0.00017 -0.00026 0.00234 -0.00002 -0.00086 0.00002 0.00000 0.00000 0.00000 0.00013 -0.00028 -0.00070 0.00076 0.00000 -0.00282 0.00082 0.00000 -0.00005 0.00004 0.00001 -0.00011 -0.00004 0.00002 -0.00001 0.00013 0.00028 -0.00078 0.00003 -0.00015 0.00019 0.00006 0.00018 -0.00007 -0.00011 0.00015 -0.00022 0.00002 0.00034 -0.00081 0.00002 -0.00000 0.00070 0.00015 0.00042 -0.00046 0.00083 0.00023 0.00044 -0.00024 -0.00049 -0.00012 -0.00022 0.00019 -0.00010 -0.00285 -0.00290 -0.00282 -0.00154 -0.00241 -0.00151 -0.00239 -0.00161 -0.00249 0.00167 0.00220 0.00103 0.00103 0.00194 0.00193 0.00075 0.00079 0.00045 0.00049 -0.00089 -0.00061 -0.00060 -0.00032 0.00065 -0.00003 0.00062 -0.00006 2.63969 2.72917 2.70408 2.73481 3.25434 2.71892 1.82538 1.99538 1.86195 1.82715 1.82789 1.82720 1.94501 1.95150 2.87152 1.95473 1.83450 2.85304 2.86612 1.82780 1.83969 1.83899 1.89051 1.91864 1.90839 1.86520 1.94908 1.93123 2.07698 2.00899 1.96636 1.92318 1.89804 1.83620 1.91147 1.83010 1.90372 1.89817 1.93038 1.83861 1.94563 1.94757 1.84353 1.76862 1.95468 1.84548 1.77409 3.05837 2.89229 3.13561 2.95911 3.00122 3.07770 3.14050 3.13000 3.10136 3.18742 -1.04576 1.00224 3.12776 1.04494 -3.01301 -1.04709 1.17815 -3.12250 -0.89727 -2.32159 -0.33110 0.50162 -1.51429 -1.71682 2.55046 2.67226 -1.56945 0.67807 2.71954 1.85449 -0.07983 -2.42648 1.92239 1.99691 0.06323 -2.28740 2.06210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.004742 0.001345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767293e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 669.5985861022 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) -0.0209549571 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396846 0.000000 1.444120 2.303180 0.000000 1.430881 2.315520 2.309122 0.000000 1.447292 2.320600 2.392488 2.366913 0.000000 2.435102 2.840507 2.908539 3.679375 1.437551 0.000000 2.720668 3.085175 3.025606 1.722258 3.986115 5.153267 0.000000 3.984312 3.642536 3.342607 4.270419 5.347212 5.743528 3.438116 0.000000 6.033924 6.560757 5.634655 5.090519 7.234437 8.330052 3.669266 4.903446 0.000000 4.312560 4.632508 3.380600 5.565551 4.314604 3.481096 6.363366 5.213279 8.489620 0.000000 3.524227 3.708108 3.574841 2.687972 4.871662 5.947108 0.985289 3.055941 3.027162 6.770216 0.000000 4.212045 4.613741 4.124097 3.223238 5.475222 6.614255 1.637543 3.717863 2.069067 7.303432 1.029185 0.000000 3.338436 3.533485 3.547427 4.665338 2.490762 1.056367 6.045005 6.157370 9.133998 3.053972 6.774710 7.465823 0.000000 3.334625 3.497427 3.146455 4.730738 2.881871 1.656910 5.907073 5.526572 8.775105 2.076413 6.528462 7.209972 1.033999 0.000000 3.416054 3.516049 3.127284 2.980008 4.839895 5.721841 1.603519 2.077222 3.288551 6.066490 1.032838 1.684027 6.437006 6.048075 0.000000 3.754213 3.604812 4.148593 5.083517 2.981117 1.651913 6.415168 6.408957 9.671939 3.662964 7.127808 7.903994 0.970777 1.629975 6.802241 0.000000 5.423041 6.020461 5.198517 4.348104 6.557007 7.738396 3.012614 4.924658 0.967278 8.251577 2.549057 1.519913 8.602547 8.338199 3.048743 9.134994 0.000000 6.008232 6.555601 5.959326 4.805112 7.095926 8.351841 3.472907 5.666623 1.538268 9.112384 3.042719 2.078755 9.262282 9.069758 3.727885 9.758116 0.967229 0.000000 3.603101 3.607003 2.818594 3.736699 4.974649 5.510909 2.885830 0.966887 4.201058 5.045066 2.542412 3.062482 6.016121 5.413362 1.516249 6.397928 4.181524 4.992841 0.000000 2.833016 2.979606 1.894200 3.231223 4.126630 4.585153 2.853540 1.545885 4.739013 4.182763 2.845186 3.427505 5.076939 4.474784 1.956284 5.508766 4.574631 5.401384 0.973552 0.000000 3.618191 3.755817 2.854836 4.948210 3.710623 2.886192 5.754487 4.642135 8.177757 0.966913 6.184232 6.816900 2.534495 1.511258 5.506807 3.030756 7.893995 8.715409 4.557611 3.673313 0.000000 2.902910 3.210570 1.934772 4.136590 3.257724 2.815412 4.853228 3.927300 7.214791 1.546633 5.270958 5.866290 2.827500 1.955381 4.603030 3.415638 6.922672 7.747601 3.716439 2.792516 0.973128 0.000000 2.026095 3.173253 2.687238 2.548449 0.965961 1.989612 4.212832 5.870270 7.176443 4.573468 5.125366 5.569224 2.965126 3.361821 5.161446 3.615212 6.466069 6.996554 5.362612 4.518152 4.143914 3.653784 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:-.5757,-.8036,.1433;-.7793,-.4929,1.4898;-.4517,.4319,-.594;.6607,-1.5066,-.0137;-1.6821,-1.6037,-.3367;-2.9728,-.9769,-.2488;2.1239,-.7413,.4757;1.32,2.4813,1.3642;5.16,.632,-1.0602;-3.1535,2.334,-1.3087;2.8279,-.099,.7259;3.5835,-.1485,.029;-3.8732,-.4254,-.2157;-3.5831,.5621,-.3151;2.3766,.829,.68;-4.2857,-.5433,.655;4.6899,-.2119,-1.0113;5.3618,-.8658,-.7738;1.5453,2.0857,.5112;.7129,1.7193,.164;-2.8984,1.8988,-.4839;-1.9707,1.6302,-.6032;-1.5363,-1.9432,-1.2292; 1.4511568 0.4227459 0.3721144 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= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017248201542 -784.017248202 1 7.814062924322e+02 -3.185112986051e+03 9.501001137594e+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= 2.91D+01 9.87D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.84D+00 1.65D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 3.07D-02 2.35D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.25D-05 7.55D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-07 3.84D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.68D-10 9.46D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.53D-13 3.19D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.43D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.943 -1.743 80.180 -2.365 0.394 72.036 77.796 -1.731 76.065 -2.244 0.480 70.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3055.600S Wed Jun 28 12:29:58 2023 -24.65973 -24.65790 -24.64876 -19.19643 -19.19364 -19.15689 -19.15314 -19.15179 -19.13984 -6.86823 -1.21029 -1.16868 -1.16413 -1.09787 -1.09666 -1.04370 -1.03986 -1.03722 -1.02557 -0.60023 -0.59517 -0.58951 -0.58118 -0.58111 -0.55955 -0.55617 -0.55548 -0.53766 -0.51411 -0.50521 -0.45929 -0.45187 -0.43467 -0.42854 -0.42703 -0.41776 -0.41399 -0.40327 -0.39906 -0.39466 -0.38197 -0.37771 -0.35754 -0.35192 -0.34834 -0.34152 -0.01005 0.01072 0.02053 0.03185 0.04395 0.06670 0.08425 0.09651 0.10474 0.10870 0.11878 0.12603 0.13633 0.13846 0.14018 0.14858 0.15174 0.15887 0.16881 0.17329 0.18062 0.18309 0.18664 0.19006 0.19536 0.20878 0.21129 0.21399 0.22625 0.23549 0.24371 0.25104 0.25324 0.25920 0.26713 0.27092 0.27617 0.27846 0.27963 0.29503 0.29830 0.30699 0.32564 0.32939 0.33515 0.33996 0.35685 0.35945 0.37633 0.38673 0.41199 0.42247 0.44483 0.45695 0.47671 0.48131 0.48590 0.49375 0.49569 0.50116 0.51508 0.52270 0.53190 0.53807 0.54653 0.55203 0.57356 0.61434 0.62064 0.63880 0.64921 0.66645 0.66728 0.74898 0.88515 0.90163 0.91854 0.93357 0.94270 0.94403 0.95642 0.96674 0.98577 0.98923 1.00720 1.01187 1.02566 1.03795 1.04205 1.07130 1.08256 1.09011 1.11164 1.16725 1.17478 1.18327 1.20069 1.21671 1.24806 1.26318 1.27524 1.29054 1.29303 1.29464 1.32005 1.34719 1.36078 1.37327 1.38049 1.38525 1.40328 1.41751 1.42467 1.42909 1.43291 1.45459 1.45888 1.46830 1.48855 1.50548 1.54463 1.56238 1.58373 1.59672 1.60470 1.61845 1.64704 1.65848 1.69710 1.71497 1.72730 1.74980 1.79298 1.82616 1.85979 1.87439 1.92731 1.93426 1.96129 1.98911 1.99572 2.00295 2.01340 2.04815 2.04973 2.09577 2.12734 2.14755 2.18488 2.20938 2.24758 2.26617 2.30356 2.35230 2.37682 2.40614 2.44893 2.55502 2.56274 2.56842 2.60433 2.62563 2.67165 2.68768 2.70808 2.72747 2.77380 2.77747 2.79616 2.80733 3.09761 3.10862 3.11736 3.12755 3.13217 3.13745 3.17794 3.19183 3.21886 3.25097 3.25994 3.27686 3.28135 3.28571 3.31848 3.31893 3.46766 3.47878 3.50821 3.65666 3.68896 3.70573 3.76702 3.78669 3.79689 3.81083 3.81603 3.82118 3.83243 3.83781 3.84812 3.85802 3.86165 3.86771 3.88726 3.90464 3.91937 3.94123 3.95725 4.08132 4.21093 4.22411 4.35652 4.63699 4.65161 4.94386 4.95147 4.96367 5.00683 5.09228 5.09757 5.25561 5.33712 5.34675 5.36825 5.51700 5.57857 5.60164 5.60708 5.65543 5.67432 5.74992 5.76717 6.29227 6.31870 6.36323 6.41768 6.43237 6.52732 6.54148 6.60986 6.62851 14.53125 49.82511 49.83316 49.86528 49.87793 49.89261 49.93011 66.82406 66.83138 66.84295 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 0.957803 -0.421840 -0.453293 -0.445395 -0.784597 0.569002 0.381248 0.334909 0.342366 0.345668 -0.613288 0.562060 -0.592184 0.519102 0.513622 0.371593 -0.648697 0.346585 -0.652645 0.346322 -0.653793 0.343139 0.332312 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 0.957803 -0.421840 -0.453293 -0.445395 -0.452284 0.843643 0.867513 0.040255 0.028585 0.035013 1.00000 7.77596110e-01 1.30303094e+00 -9.76602141e-01 8.29433181e+01 -1.74309027e+00 8.01795531e+01 -2.36517437e+00 3.94295852e-01 7.20360391e+01 -11.2312 0.0004 0.0006 0.0009 11.2488 16.9722 25.8569 34.4867 41.6173 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 -784.0172482 4.775E-9 1.677E-5 0.1720025 0.190645 -783.8266032 -783.825659 -783.8932206 26.639423,-8.627032,-18.0123909,27.0221928,6.7240408,1.7795946 C01 [X(B1F3H13O6)] 0.0136099 1.2303679 1.3199646 2.4380285 0.0622766 0.0888619 0.0578506 2.2185971 0.1031401 0.1126611 0.0122269 2.3379385 -0.6852322 0.2010873 -0.0656641 0.1986934 -1.1400471 0.1293507 -0.0835692 0.1689888 -0.6387727 -0.8245873 0.0292699 0.1160634 0.0399969 -0.7388396 -0.2718473 0.1047001 -0.2643034 -1.2873405 -1.2944725 -0.3902301 0.0651518 -0.3823857 -0.7874711 0.0933001 0.0723051 0.0980533 -0.7509975 -1.5593776 -0.2781762 -0.1538257 -0.2901242 -0.8371294 0.0579471 -0.1787613 0.069578 -1.1715523 1.3011013 0.6069058 -0.4072043 0.6353101 0.7643271 -0.2935409 -0.4522464 -0.308708 0.5769768 0.7643072 0.1088246 0.2389808 0.0901026 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0.009025 -0.0391736 0.4119748 -0.0178222 -0.030838 -0.0343091 0.4222044 -0.9658196 -0.0241429 0.1872129 -0.0056175 -0.6308862 0.0718971 0.1883123 0.088017 -1.1328624 0.5462996 -0.0100927 0.1605627 -0.0642214 0.3525724 0.000949 0.1493584 0.0383422 0.5918564 -0.8142366 -0.066247 -0.0537471 -0.0730465 -0.6533212 -0.1112433 -0.0262929 -0.1041117 -1.2359747 0.6080258 0.0808851 -0.0943156 0.0697446 0.3645562 -0.0769701 -0.0919638 -0.0633231 0.4856013 0.3888751 -0.0287846 -0.0043765 -0.011017 0.3356385 0.0065238 -0.0117986 -0.0202656 0.4570452 78.590773|6.0135874|76.7742152|-1.5141103|-0.4184467|79.7939221 0.000008801 -0.000003815 -0.000009397 -0.000005022 0.000002160 -0.000014275 -0.000013085 0.000008486 0.000022041 0.000014916 0.000000827 -0.000012721 0.000019046 0.000034762 -0.000019285 -0.000021219 -0.000016163 0.000003387 -0.000013145 -0.000000954 0.000008905 0.000007977 -0.000017844 -0.000007999 -0.000000395 -0.000010568 0.000026047 0.000002338 -0.000010779 -0.000000034 -0.000011070 0.000010533 0.000034598 0.000005788 0.000006287 0.000010185 0.000016257 0.000015165 -0.000041584 0.000013393 0.000018462 0.000033588 0.000026452 -0.000013370 -0.000018211 0.000000295 0.000009547 -0.000023937 0.000000862 -0.000016345 0.000019818 0.000001832 0.000005398 0.000025367 -0.000037601 -0.000008019 -0.000007329 0.000005357 -0.000010123 0.000019158 -0.000023786 -0.000012721 -0.000042756 0.000004221 -0.000004153 -0.000009449 -0.000002209 0.000013226 0.000003881 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; 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/ CONF70 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 46 669.5985861022 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) -0.0209549571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396846 0.000000 1.444120 2.303180 0.000000 1.430881 2.315520 2.309122 0.000000 1.447292 2.320600 2.392488 2.366913 0.000000 2.435102 2.840507 2.908539 3.679375 1.437551 0.000000 2.720668 3.085175 3.025606 1.722258 3.986115 5.153267 0.000000 3.984312 3.642536 3.342607 4.270419 5.347212 5.743528 3.438116 0.000000 6.033924 6.560757 5.634655 5.090519 7.234437 8.330052 3.669266 4.903446 0.000000 4.312560 4.632508 3.380600 5.565551 4.314604 3.481096 6.363366 5.213279 8.489620 0.000000 3.524227 3.708108 3.574841 2.687972 4.871662 5.947108 0.985289 3.055941 3.027162 6.770216 0.000000 4.212045 4.613741 4.124097 3.223238 5.475222 6.614255 1.637543 3.717863 2.069067 7.303432 1.029185 0.000000 3.338436 3.533485 3.547427 4.665338 2.490762 1.056367 6.045005 6.157370 9.133998 3.053972 6.774710 7.465823 0.000000 3.334625 3.497427 3.146455 4.730738 2.881871 1.656910 5.907073 5.526572 8.775105 2.076413 6.528462 7.209972 1.033999 0.000000 3.416054 3.516049 3.127284 2.980008 4.839895 5.721841 1.603519 2.077222 3.288551 6.066490 1.032838 1.684027 6.437006 6.048075 0.000000 3.754213 3.604812 4.148593 5.083517 2.981117 1.651913 6.415168 6.408957 9.671939 3.662964 7.127808 7.903994 0.970777 1.629975 6.802241 0.000000 5.423041 6.020461 5.198517 4.348104 6.557007 7.738396 3.012614 4.924658 0.967278 8.251577 2.549057 1.519913 8.602547 8.338199 3.048743 9.134994 0.000000 6.008232 6.555601 5.959326 4.805112 7.095926 8.351841 3.472907 5.666623 1.538268 9.112384 3.042719 2.078755 9.262282 9.069758 3.727885 9.758116 0.967229 0.000000 3.603101 3.607003 2.818594 3.736699 4.974649 5.510909 2.885830 0.966887 4.201058 5.045066 2.542412 3.062482 6.016121 5.413362 1.516249 6.397928 4.181524 4.992841 0.000000 2.833016 2.979606 1.894200 3.231223 4.126630 4.585153 2.853540 1.545885 4.739013 4.182763 2.845186 3.427505 5.076939 4.474784 1.956284 5.508766 4.574631 5.401384 0.973552 0.000000 3.618191 3.755817 2.854836 4.948210 3.710623 2.886192 5.754487 4.642135 8.177757 0.966913 6.184232 6.816900 2.534495 1.511258 5.506807 3.030756 7.893995 8.715409 4.557611 3.673313 0.000000 2.902910 3.210570 1.934772 4.136590 3.257724 2.815412 4.853228 3.927300 7.214791 1.546633 5.270958 5.866290 2.827500 1.955381 4.603030 3.415638 6.922672 7.747601 3.716439 2.792516 0.973128 0.000000 2.026095 3.173253 2.687238 2.548449 0.965961 1.989612 4.212832 5.870270 7.176443 4.573468 5.125366 5.569224 2.965126 3.361821 5.161446 3.615212 6.466069 6.996554 5.362612 4.518152 4.143914 3.653784 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:-.5757,-.8036,.1433;-.7793,-.4929,1.4898;-.4517,.4319,-.594;.6607,-1.5066,-.0137;-1.6821,-1.6037,-.3367;-2.9728,-.9769,-.2488;2.1239,-.7413,.4757;1.32,2.4813,1.3642;5.16,.632,-1.0602;-3.1535,2.334,-1.3087;2.8279,-.099,.7259;3.5835,-.1485,.029;-3.8732,-.4254,-.2157;-3.5831,.5621,-.3151;2.3766,.829,.68;-4.2857,-.5433,.655;4.6899,-.2119,-1.0113;5.3618,-.8658,-.7738;1.5453,2.0857,.5112;.7129,1.7193,.164;-2.8984,1.8988,-.4839;-1.9707,1.6302,-.6032;-1.5363,-1.9432,-1.2292; 1.4511568 0.4227459 0.3721144 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= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017248201534 -784.017248202 1 7.814062346416e+02 -3.185112966365e+03 9.501001518639e+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. PT77.600S Wed Jun 28 12:30:09 2023 -24.65973 -24.65789 -24.64876 -19.19643 -19.19364 -19.15689 -19.15314 -19.15179 -19.13984 -6.86823 -1.21028 -1.16868 -1.16413 -1.09787 -1.09666 -1.04370 -1.03986 -1.03722 -1.02556 -0.60023 -0.59517 -0.58951 -0.58118 -0.58111 -0.55955 -0.55617 -0.55547 -0.53766 -0.51411 -0.50521 -0.45929 -0.45187 -0.43467 -0.42854 -0.42703 -0.41776 -0.41399 -0.40327 -0.39906 -0.39466 -0.38197 -0.37771 -0.35754 -0.35192 -0.34834 -0.34152 -0.01005 0.01072 0.02053 0.03185 0.04395 0.06670 0.08425 0.09651 0.10474 0.10870 0.11878 0.12603 0.13633 0.13846 0.14018 0.14858 0.15174 0.15887 0.16881 0.17329 0.18062 0.18309 0.18664 0.19006 0.19536 0.20878 0.21129 0.21399 0.22625 0.23549 0.24371 0.25104 0.25324 0.25920 0.26713 0.27092 0.27617 0.27846 0.27963 0.29503 0.29830 0.30699 0.32564 0.32940 0.33515 0.33996 0.35685 0.35945 0.37633 0.38673 0.41199 0.42247 0.44483 0.45695 0.47671 0.48131 0.48590 0.49375 0.49569 0.50116 0.51508 0.52270 0.53190 0.53807 0.54653 0.55203 0.57356 0.61434 0.62064 0.63880 0.64921 0.66645 0.66728 0.74898 0.88515 0.90163 0.91854 0.93357 0.94270 0.94403 0.95642 0.96674 0.98577 0.98923 1.00720 1.01187 1.02566 1.03795 1.04205 1.07130 1.08256 1.09011 1.11164 1.16725 1.17478 1.18327 1.20069 1.21671 1.24806 1.26318 1.27524 1.29054 1.29303 1.29464 1.32005 1.34719 1.36078 1.37327 1.38049 1.38525 1.40329 1.41751 1.42467 1.42909 1.43291 1.45459 1.45888 1.46830 1.48855 1.50548 1.54463 1.56238 1.58373 1.59672 1.60470 1.61845 1.64704 1.65848 1.69710 1.71497 1.72730 1.74980 1.79298 1.82616 1.85979 1.87439 1.92731 1.93426 1.96129 1.98911 1.99572 2.00295 2.01340 2.04815 2.04973 2.09577 2.12734 2.14755 2.18488 2.20938 2.24758 2.26617 2.30356 2.35230 2.37682 2.40614 2.44893 2.55502 2.56274 2.56842 2.60433 2.62563 2.67165 2.68768 2.70808 2.72747 2.77380 2.77747 2.79616 2.80733 3.09761 3.10862 3.11736 3.12755 3.13217 3.13745 3.17794 3.19183 3.21886 3.25097 3.25994 3.27686 3.28135 3.28571 3.31848 3.31893 3.46766 3.47878 3.50821 3.65666 3.68896 3.70573 3.76702 3.78669 3.79689 3.81083 3.81603 3.82118 3.83243 3.83781 3.84812 3.85802 3.86165 3.86771 3.88726 3.90464 3.91937 3.94123 3.95725 4.08132 4.21093 4.22411 4.35652 4.63699 4.65161 4.94386 4.95147 4.96367 5.00683 5.09228 5.09757 5.25561 5.33712 5.34675 5.36825 5.51700 5.57857 5.60164 5.60708 5.65544 5.67432 5.74992 5.76717 6.29227 6.31870 6.36323 6.41768 6.43237 6.52732 6.54148 6.60986 6.62851 14.53125 49.82511 49.83316 49.86528 49.87793 49.89261 49.93011 66.82406 66.83138 66.84296 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 0.957801 -0.421839 -0.453293 -0.445395 -0.784596 0.569002 0.381247 0.334908 0.342365 0.345668 -0.613286 0.562060 -0.592183 0.519102 0.513622 0.371593 -0.648695 0.346585 -0.652644 0.346322 -0.653793 0.343139 0.332312 1.00000 1.9765 3.3120 -2.4823 4.5866 30.7731 -51.2181 -56.5995 -0.6597 2.6258 2.5216 56.4546 -25.5366 -30.9180 -0.6597 2.6258 2.5216 179.2451 15.7593 -6.6828 -1.0762 -0.8226 -23.0956 -16.5407 14.3820 -9.2183 17.7546 -178.2833 -565.4124 -228.2143 -51.1486 -259.8587 -31.2372 16.9563 35.8702 10.3296 -392.1346 -400.6178 -80.9439 -73.5755 58.7348 4.6612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF70 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172482 RMSD=6.680e-09 Dipole=0.0136098,1.230368,1.3199643 Quadrupole=26.6394174,-8.6270294,-18.012388,27.0221838,6.7240401,1.7795972 PG=C01 [X(B1F3H13O6)] 0 -0.2400389005 -0.4561376988 -0.8879288778 0 0.2068363281 -1.726714262 -0.5176363388 0 -0.6615428145 0.2419405726 0.3039203493 0 0.8396180314 0.2962163948 -1.4498228094 0 -1.3211230232 -0.5871236403 -1.8412145859 0 -2.4713714999 -1.3062963884 -1.3655353884 0 2.2368291341 0.5963426887 -0.4886264303 0 1.5531818863 -0.5827962403 2.6677791375 0 3.907693628 3.4340100089 1.1298189483 0 -3.5908752527 -0.4851061546 1.8267035449 0 2.8797393979 0.7272274066 0.246445595 0 3.1928063073 1.7076270215 0.241238871 0 -3.3029316449 -1.7837888441 -0.9223434115 0 -3.2342391658 -1.5561196786 0.0839381226 0 2.3452257837 0.5404175802 1.1102467393 0 -3.2129698452 -2.7441696545 -1.0318139696 0 3.6401182295 3.160227789 0.2415210677 0 4.4222010439 3.289717884 -0.3126544999 0 1.3794963036 0.270512743 2.2475807999 0 0.5414870883 0.1592858393 1.7647016078 0 -2.9070371381 -1.0730843687 1.4780385979 0 -2.1322531955 -0.5079087714 1.3129191875 0 -1.5901327855 0.2607948303 -2.2177089845 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; 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/ CONF70 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 46 669.5985861022 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) -0.0209549571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396846 0.000000 1.444120 2.303180 0.000000 1.430881 2.315520 2.309122 0.000000 1.447292 2.320600 2.392488 2.366913 0.000000 2.435102 2.840507 2.908539 3.679375 1.437551 0.000000 2.720668 3.085175 3.025606 1.722258 3.986115 5.153267 0.000000 3.984312 3.642536 3.342607 4.270419 5.347212 5.743528 3.438116 0.000000 6.033924 6.560757 5.634655 5.090519 7.234437 8.330052 3.669266 4.903446 0.000000 4.312560 4.632508 3.380600 5.565551 4.314604 3.481096 6.363366 5.213279 8.489620 0.000000 3.524227 3.708108 3.574841 2.687972 4.871662 5.947108 0.985289 3.055941 3.027162 6.770216 0.000000 4.212045 4.613741 4.124097 3.223238 5.475222 6.614255 1.637543 3.717863 2.069067 7.303432 1.029185 0.000000 3.338436 3.533485 3.547427 4.665338 2.490762 1.056367 6.045005 6.157370 9.133998 3.053972 6.774710 7.465823 0.000000 3.334625 3.497427 3.146455 4.730738 2.881871 1.656910 5.907073 5.526572 8.775105 2.076413 6.528462 7.209972 1.033999 0.000000 3.416054 3.516049 3.127284 2.980008 4.839895 5.721841 1.603519 2.077222 3.288551 6.066490 1.032838 1.684027 6.437006 6.048075 0.000000 3.754213 3.604812 4.148593 5.083517 2.981117 1.651913 6.415168 6.408957 9.671939 3.662964 7.127808 7.903994 0.970777 1.629975 6.802241 0.000000 5.423041 6.020461 5.198517 4.348104 6.557007 7.738396 3.012614 4.924658 0.967278 8.251577 2.549057 1.519913 8.602547 8.338199 3.048743 9.134994 0.000000 6.008232 6.555601 5.959326 4.805112 7.095926 8.351841 3.472907 5.666623 1.538268 9.112384 3.042719 2.078755 9.262282 9.069758 3.727885 9.758116 0.967229 0.000000 3.603101 3.607003 2.818594 3.736699 4.974649 5.510909 2.885830 0.966887 4.201058 5.045066 2.542412 3.062482 6.016121 5.413362 1.516249 6.397928 4.181524 4.992841 0.000000 2.833016 2.979606 1.894200 3.231223 4.126630 4.585153 2.853540 1.545885 4.739013 4.182763 2.845186 3.427505 5.076939 4.474784 1.956284 5.508766 4.574631 5.401384 0.973552 0.000000 3.618191 3.755817 2.854836 4.948210 3.710623 2.886192 5.754487 4.642135 8.177757 0.966913 6.184232 6.816900 2.534495 1.511258 5.506807 3.030756 7.893995 8.715409 4.557611 3.673313 0.000000 2.902910 3.210570 1.934772 4.136590 3.257724 2.815412 4.853228 3.927300 7.214791 1.546633 5.270958 5.866290 2.827500 1.955381 4.603030 3.415638 6.922672 7.747601 3.716439 2.792516 0.973128 0.000000 2.026095 3.173253 2.687238 2.548449 0.965961 1.989612 4.212832 5.870270 7.176443 4.573468 5.125366 5.569224 2.965126 3.361821 5.161446 3.615212 6.466069 6.996554 5.362612 4.518152 4.143914 3.653784 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:-.5757,-.8036,.1433;-.7793,-.4929,1.4898;-.4517,.4319,-.594;.6607,-1.5066,-.0137;-1.6821,-1.6037,-.3367;-2.9728,-.9769,-.2488;2.1239,-.7413,.4757;1.32,2.4813,1.3642;5.16,.632,-1.0602;-3.1535,2.334,-1.3087;2.8279,-.099,.7259;3.5835,-.1485,.029;-3.8732,-.4254,-.2157;-3.5831,.5621,-.3151;2.3766,.829,.68;-4.2857,-.5433,.655;4.6899,-.2119,-1.0113;5.3618,-.8658,-.7738;1.5453,2.0857,.5112;.7129,1.7193,.164;-2.8984,1.8988,-.4839;-1.9707,1.6302,-.6032;-1.5363,-1.9432,-1.2292; 1.4511568 0.4227459 0.3721144 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= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017248201534 -784.017248202 1 7.814062346416e+02 -3.185112966365e+03 9.501001518639e+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. PT964.700S Wed Jun 28 12:32:27 2023 -24.65973 -24.65789 -24.64876 -19.19643 -19.19364 -19.15689 -19.15314 -19.15179 -19.13984 -6.86823 -1.21028 -1.16868 -1.16413 -1.09787 -1.09666 -1.04370 -1.03986 -1.03722 -1.02556 -0.60023 -0.59517 -0.58951 -0.58118 -0.58111 -0.55955 -0.55617 -0.55547 -0.53766 -0.51411 -0.50521 -0.45929 -0.45187 -0.43467 -0.42854 -0.42703 -0.41776 -0.41399 -0.40327 -0.39906 -0.39466 -0.38197 -0.37771 -0.35754 -0.35192 -0.34834 -0.34152 -0.01005 0.01072 0.02053 0.03185 0.04395 0.06670 0.08425 0.09651 0.10474 0.10870 0.11878 0.12603 0.13633 0.13846 0.14018 0.14858 0.15174 0.15887 0.16881 0.17329 0.18062 0.18309 0.18664 0.19006 0.19536 0.20878 0.21129 0.21399 0.22625 0.23549 0.24371 0.25104 0.25324 0.25920 0.26713 0.27092 0.27617 0.27846 0.27963 0.29503 0.29830 0.30699 0.32564 0.32940 0.33515 0.33996 0.35685 0.35945 0.37633 0.38673 0.41199 0.42247 0.44483 0.45695 0.47671 0.48131 0.48590 0.49375 0.49569 0.50116 0.51508 0.52270 0.53190 0.53807 0.54653 0.55203 0.57356 0.61434 0.62064 0.63880 0.64921 0.66645 0.66728 0.74898 0.88515 0.90163 0.91854 0.93357 0.94270 0.94403 0.95642 0.96674 0.98577 0.98923 1.00720 1.01187 1.02566 1.03795 1.04205 1.07130 1.08256 1.09011 1.11164 1.16725 1.17478 1.18327 1.20069 1.21671 1.24806 1.26318 1.27524 1.29054 1.29303 1.29464 1.32005 1.34719 1.36078 1.37327 1.38049 1.38525 1.40329 1.41751 1.42467 1.42909 1.43291 1.45459 1.45888 1.46830 1.48855 1.50548 1.54463 1.56238 1.58373 1.59672 1.60470 1.61845 1.64704 1.65848 1.69710 1.71497 1.72730 1.74980 1.79298 1.82616 1.85979 1.87439 1.92731 1.93426 1.96129 1.98911 1.99572 2.00295 2.01340 2.04815 2.04973 2.09577 2.12734 2.14755 2.18488 2.20938 2.24758 2.26617 2.30356 2.35230 2.37682 2.40614 2.44893 2.55502 2.56274 2.56842 2.60433 2.62563 2.67165 2.68768 2.70808 2.72747 2.77380 2.77747 2.79616 2.80733 3.09761 3.10862 3.11736 3.12755 3.13217 3.13745 3.17794 3.19183 3.21886 3.25097 3.25994 3.27686 3.28135 3.28571 3.31848 3.31893 3.46766 3.47878 3.50821 3.65666 3.68896 3.70573 3.76702 3.78669 3.79689 3.81083 3.81603 3.82118 3.83243 3.83781 3.84812 3.85802 3.86165 3.86771 3.88726 3.90464 3.91937 3.94123 3.95725 4.08132 4.21093 4.22411 4.35652 4.63699 4.65161 4.94386 4.95147 4.96367 5.00683 5.09228 5.09757 5.25561 5.33712 5.34675 5.36825 5.51700 5.57857 5.60164 5.60708 5.65544 5.67432 5.74992 5.76717 6.29227 6.31870 6.36323 6.41768 6.43237 6.52732 6.54148 6.60986 6.62851 14.53125 49.82511 49.83316 49.86528 49.87793 49.89261 49.93011 66.82406 66.83138 66.84296 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 0.957801 -0.421839 -0.453293 -0.445395 -0.784596 0.569002 0.381247 0.334908 0.342365 0.345668 -0.613286 0.562060 -0.592183 0.519102 0.513622 0.371593 -0.648695 0.346585 -0.652644 0.346322 -0.653793 0.343139 0.332312 1.00000 1.9765 3.3120 -2.4823 4.5866 30.7731 -51.2181 -56.5995 -0.6597 2.6258 2.5216 56.4546 -25.5366 -30.9180 -0.6597 2.6258 2.5216 179.2451 15.7593 -6.6828 -1.0762 -0.8226 -23.0956 -16.5407 14.3820 -9.2183 17.7546 -178.2833 -565.4124 -228.2143 -51.1486 -259.8587 -31.2372 16.9563 35.8702 10.3296 -392.1346 -400.6178 -80.9439 -73.5755 58.7348 4.6612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF70 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172482 RMSD=6.680e-09 Dipole=0.0136098,1.230368,1.3199643 Quadrupole=26.6394174,-8.6270294,-18.012388,27.0221838,6.7240401,1.7795972 PG=C01 [X(B1F3H13O6)] 0 -0.2400389005 -0.4561376988 -0.8879288778 0 0.2068363281 -1.726714262 -0.5176363388 0 -0.6615428145 0.2419405726 0.3039203493 0 0.8396180314 0.2962163948 -1.4498228094 0 -1.3211230232 -0.5871236403 -1.8412145859 0 -2.4713714999 -1.3062963884 -1.3655353884 0 2.2368291341 0.5963426887 -0.4886264303 0 1.5531818863 -0.5827962403 2.6677791375 0 3.907693628 3.4340100089 1.1298189483 0 -3.5908752527 -0.4851061546 1.8267035449 0 2.8797393979 0.7272274066 0.246445595 0 3.1928063073 1.7076270215 0.241238871 0 -3.3029316449 -1.7837888441 -0.9223434115 0 -3.2342391658 -1.5561196786 0.0839381226 0 2.3452257837 0.5404175802 1.1102467393 0 -3.2129698452 -2.7441696545 -1.0318139696 0 3.6401182295 3.160227789 0.2415210677 0 4.4222010439 3.289717884 -0.3126544999 0 1.3794963036 0.270512743 2.2475807999 0 0.5414870883 0.1592858393 1.7647016078 0 -2.9070371381 -1.0730843687 1.4780385979 0 -2.1322531955 -0.5079087714 1.3129191875 0 -1.5901327855 0.2607948303 -2.2177089845 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:-.24,-.4561,-.8879;.2068,-1.7267,-.5176;-.6615,.2419,.3039;.8396,.2962,-1.4498;-1.3211,-.5871,-1.8412;-2.4714,-1.3063,-1.3655;2.2368,.5963,-.4886;1.5532,-.5828,2.6678;3.9077,3.434,1.1298;-3.5909,-.4851,1.8267;2.8797,.7272,.2464;3.1928,1.7076,.2412;-3.3029,-1.7838,-.9223;-3.2342,-1.5561,.0839;2.3452,.5404,1.1102;-3.213,-2.7442,-1.0318;3.6401,3.1602,.2415;4.4222,3.2897,-.3127;1.3795,.2705,2.2476;.5415,.1593,1.7647;-2.907,-1.0731,1.478;-2.1323,-.5079,1.3129;-1.5901,.2608,-2.2177; 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/ CONF70 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 46 669.5985861022 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) -0.0209549571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396846 0.000000 1.444120 2.303180 0.000000 1.430881 2.315520 2.309122 0.000000 1.447292 2.320600 2.392488 2.366913 0.000000 2.435102 2.840507 2.908539 3.679375 1.437551 0.000000 2.720668 3.085175 3.025606 1.722258 3.986115 5.153267 0.000000 3.984312 3.642536 3.342607 4.270419 5.347212 5.743528 3.438116 0.000000 6.033924 6.560757 5.634655 5.090519 7.234437 8.330052 3.669266 4.903446 0.000000 4.312560 4.632508 3.380600 5.565551 4.314604 3.481096 6.363366 5.213279 8.489620 0.000000 3.524227 3.708108 3.574841 2.687972 4.871662 5.947108 0.985289 3.055941 3.027162 6.770216 0.000000 4.212045 4.613741 4.124097 3.223238 5.475222 6.614255 1.637543 3.717863 2.069067 7.303432 1.029185 0.000000 3.338436 3.533485 3.547427 4.665338 2.490762 1.056367 6.045005 6.157370 9.133998 3.053972 6.774710 7.465823 0.000000 3.334625 3.497427 3.146455 4.730738 2.881871 1.656910 5.907073 5.526572 8.775105 2.076413 6.528462 7.209972 1.033999 0.000000 3.416054 3.516049 3.127284 2.980008 4.839895 5.721841 1.603519 2.077222 3.288551 6.066490 1.032838 1.684027 6.437006 6.048075 0.000000 3.754213 3.604812 4.148593 5.083517 2.981117 1.651913 6.415168 6.408957 9.671939 3.662964 7.127808 7.903994 0.970777 1.629975 6.802241 0.000000 5.423041 6.020461 5.198517 4.348104 6.557007 7.738396 3.012614 4.924658 0.967278 8.251577 2.549057 1.519913 8.602547 8.338199 3.048743 9.134994 0.000000 6.008232 6.555601 5.959326 4.805112 7.095926 8.351841 3.472907 5.666623 1.538268 9.112384 3.042719 2.078755 9.262282 9.069758 3.727885 9.758116 0.967229 0.000000 3.603101 3.607003 2.818594 3.736699 4.974649 5.510909 2.885830 0.966887 4.201058 5.045066 2.542412 3.062482 6.016121 5.413362 1.516249 6.397928 4.181524 4.992841 0.000000 2.833016 2.979606 1.894200 3.231223 4.126630 4.585153 2.853540 1.545885 4.739013 4.182763 2.845186 3.427505 5.076939 4.474784 1.956284 5.508766 4.574631 5.401384 0.973552 0.000000 3.618191 3.755817 2.854836 4.948210 3.710623 2.886192 5.754487 4.642135 8.177757 0.966913 6.184232 6.816900 2.534495 1.511258 5.506807 3.030756 7.893995 8.715409 4.557611 3.673313 0.000000 2.902910 3.210570 1.934772 4.136590 3.257724 2.815412 4.853228 3.927300 7.214791 1.546633 5.270958 5.866290 2.827500 1.955381 4.603030 3.415638 6.922672 7.747601 3.716439 2.792516 0.973128 0.000000 2.026095 3.173253 2.687238 2.548449 0.965961 1.989612 4.212832 5.870270 7.176443 4.573468 5.125366 5.569224 2.965126 3.361821 5.161446 3.615212 6.466069 6.996554 5.362612 4.518152 4.143914 3.653784 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:-.5757,-.8036,.1433;-.7793,-.4929,1.4898;-.4517,.4319,-.594;.6607,-1.5066,-.0137;-1.6821,-1.6037,-.3367;-2.9728,-.9769,-.2488;2.1239,-.7413,.4757;1.32,2.4813,1.3642;5.16,.632,-1.0602;-3.1535,2.334,-1.3087;2.8279,-.099,.7259;3.5835,-.1485,.029;-3.8732,-.4254,-.2157;-3.5831,.5621,-.3151;2.3766,.829,.68;-4.2857,-.5433,.655;4.6899,-.2119,-1.0113;5.3618,-.8658,-.7738;1.5453,2.0857,.5112;.7129,1.7193,.164;-2.8984,1.8988,-.4839;-1.9707,1.6302,-.6032;-1.5363,-1.9432,-1.2292; 1.4511568 0.4227459 0.3721144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.01D-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= 549 548 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022174835282 -784.055666609932 -0.033491774650 -784.055815854890 -0.000149244957 -784.055966122823 -0.000150267933 -784.055973678341 -0.000007555518 -784.055974473900 -0.000000795559 -784.055974493928 -0.000000020028 -784.055974501722 -0.000000007794 -784.055974501745 -0.000000000023 -784.055974502 9 7.812933021771e+02 -3.185308986584e+03 9.503703782478e+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. PT931.500S Wed Jun 28 12:34:25 2023 -24.65795 -24.65600 -24.64667 -19.19583 -19.19306 -19.15658 -19.15288 -19.15149 -19.13811 -6.85810 -1.20656 -1.16582 -1.16099 -1.09670 -1.09556 -1.04263 -1.03865 -1.03602 -1.02298 -0.59828 -0.59367 -0.58796 -0.57999 -0.57878 -0.55790 -0.55490 -0.55422 -0.53484 -0.51123 -0.50214 -0.45838 -0.45149 -0.43396 -0.42776 -0.42594 -0.41727 -0.41371 -0.40336 -0.39865 -0.39363 -0.38118 -0.37668 -0.35782 -0.35209 -0.34849 -0.34093 -0.01084 0.01036 0.01969 0.03118 0.04255 0.06490 0.08177 0.09367 0.10222 0.10559 0.11661 0.12246 0.13215 0.13493 0.13901 0.14548 0.14961 0.15652 0.16749 0.17100 0.17307 0.17630 0.18259 0.18691 0.19204 0.20213 0.20515 0.21026 0.22149 0.22875 0.23745 0.23815 0.24430 0.24968 0.25517 0.26689 0.26985 0.27152 0.27341 0.28976 0.29146 0.29894 0.30463 0.31611 0.32701 0.32956 0.34826 0.35283 0.36477 0.36956 0.37852 0.39306 0.40835 0.41283 0.43487 0.45303 0.46419 0.46615 0.47002 0.47561 0.48222 0.48747 0.50073 0.50986 0.51556 0.51617 0.52238 0.54249 0.54939 0.55311 0.57511 0.59229 0.59772 0.60108 0.61285 0.62495 0.63792 0.64792 0.65912 0.66948 0.68505 0.69436 0.69830 0.71225 0.72605 0.73221 0.75918 0.77686 0.79079 0.79609 0.80450 0.81205 0.81399 0.82601 0.83877 0.84434 0.84697 0.86723 0.87048 0.88610 0.90307 0.91868 0.93348 0.94496 0.95428 0.96094 0.97689 0.98437 0.99412 0.99713 1.00300 1.01787 1.02127 1.02983 1.04641 1.05210 1.05525 1.07277 1.08563 1.08677 1.11328 1.11615 1.13186 1.13329 1.15005 1.15379 1.16375 1.16896 1.18055 1.19210 1.19684 1.20377 1.21305 1.22282 1.23344 1.24437 1.25822 1.27091 1.28687 1.29596 1.30188 1.30631 1.31946 1.32646 1.33429 1.35245 1.36723 1.37021 1.38725 1.39915 1.41389 1.41696 1.42532 1.43206 1.44310 1.44420 1.46316 1.47817 1.48228 1.49652 1.52012 1.52898 1.54134 1.55103 1.56158 1.57596 1.59194 1.60226 1.60711 1.62284 1.64093 1.65194 1.65956 1.66994 1.68112 1.69911 1.70717 1.70825 1.73898 1.74552 1.75687 1.78318 1.79418 1.82846 1.83935 1.87275 1.91058 1.92345 1.95527 1.96789 1.98297 2.01148 2.04301 2.08700 2.15396 2.20157 2.21945 2.22169 2.24044 2.26737 2.28529 2.33425 2.34535 2.43485 2.49681 2.53672 2.58902 2.65170 2.66132 2.70027 2.71290 2.74028 2.74341 2.76031 2.77589 2.79301 2.80026 2.81940 2.84099 2.90110 2.91619 2.93499 2.97998 3.01136 3.04173 3.10852 3.13309 3.13622 3.14585 3.16455 3.20133 3.20978 3.23891 3.26352 3.28541 3.29225 3.30267 3.32618 3.33489 3.34590 3.36373 3.37547 3.38819 3.40065 3.43018 3.43962 3.45621 3.46418 3.47811 3.49144 3.50333 3.52379 3.54091 3.56643 3.61297 3.65726 3.71151 3.72627 3.74708 3.77364 3.85909 3.89112 3.90934 3.95415 3.97766 4.01005 4.01275 4.02610 4.06384 4.07991 4.08729 4.12981 4.14785 4.15545 4.18040 4.21280 4.22198 4.29116 4.30228 4.30808 4.32320 4.33676 4.40595 4.53402 4.54347 4.59335 4.59862 4.62871 4.64269 4.65765 4.67145 4.68827 4.72208 4.72768 4.73738 4.75027 4.76981 4.78321 4.79702 4.81908 4.82713 4.87453 4.88341 4.90703 4.91233 4.92948 4.94367 4.96258 4.98768 5.00214 5.01645 5.04831 5.06366 5.07438 5.08487 5.09132 5.09747 5.11144 5.12028 5.14610 5.15605 5.16182 5.18017 5.20102 5.21033 5.21842 5.24475 5.26995 5.27808 5.28401 5.29251 5.30886 5.37723 5.37891 5.39435 5.39950 5.40427 5.41874 5.44376 5.45429 5.47015 5.49203 5.50252 5.57056 5.57145 5.57903 5.59865 5.60731 5.62839 5.63839 5.65792 5.69254 5.71703 5.71804 5.73674 5.73835 5.75913 5.81595 5.84373 5.89456 5.93360 5.95036 6.13785 6.39946 6.44827 6.46922 6.52767 6.53942 6.60289 6.64257 6.64858 6.65197 6.65460 6.68504 6.69304 6.70446 6.71838 6.72240 6.76399 6.78087 6.79092 6.81459 6.85476 6.87780 6.92966 6.93584 6.96747 6.97322 6.99718 7.00284 7.01796 7.04665 7.06719 7.08497 7.09771 7.12537 7.16048 7.21531 7.31993 7.34830 7.38119 7.43846 7.46664 7.66416 8.04203 8.05908 14.35226 14.36260 14.37668 14.38231 14.38449 14.38744 14.39024 14.39571 14.39840 14.40984 14.41620 14.41764 14.43208 14.44482 14.46861 14.47284 14.47714 14.53446 14.64211 14.65706 14.66412 14.67943 14.81475 14.82300 14.90576 14.92902 14.96185 15.04266 15.04678 15.05106 16.02889 19.33551 19.34498 19.34960 19.37594 19.38972 19.40079 19.41617 19.41894 19.45472 19.49327 19.54379 19.56287 19.57685 19.61940 19.64449 49.93710 49.95549 49.98862 50.02710 50.02817 50.16078 66.97756 67.05491 67.06761 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 1.295757 -0.485637 -0.471387 -0.486025 -1.053788 0.716678 0.419563 0.300101 0.311536 0.306196 -0.764124 0.665923 -0.689279 0.638774 0.644899 0.308975 -0.636099 0.313793 -0.722525 0.396182 -0.722845 0.406437 0.306894 1.00000 1.9488 3.2948 -2.4977 4.5708 31.0179 -50.6445 -56.2107 -0.6518 2.4930 2.5615 56.2970 -25.3654 -30.9316 -0.6518 2.4930 2.5615 172.7198 16.0714 -6.6739 -0.9316 -0.3504 -23.2294 -15.7448 14.0398 -9.0052 17.3111 -191.3604 -561.8881 -227.0345 -51.8184 -254.7440 -30.5530 17.1513 35.3986 10.4323 -386.9967 -396.8849 -81.1393 -71.6308 57.2782 4.4816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF70 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559745 RMSD=7.356e-09 Dipole=0.0021758,1.2302475,1.311617 Quadrupole=26.4636654,-8.578281,-17.8853844,27.0290197,6.703094,1.7572748 PG=C01 [X(B1F3H13O6)] 0 -0.2400389005 -0.4561376988 -0.8879288778 0 0.2068363281 -1.726714262 -0.5176363388 0 -0.6615428145 0.2419405726 0.3039203493 0 0.8396180314 0.2962163948 -1.4498228094 0 -1.3211230232 -0.5871236403 -1.8412145859 0 -2.4713714999 -1.3062963884 -1.3655353884 0 2.2368291341 0.5963426887 -0.4886264303 0 1.5531818863 -0.5827962403 2.6677791375 0 3.907693628 3.4340100089 1.1298189483 0 -3.5908752527 -0.4851061546 1.8267035449 0 2.8797393979 0.7272274066 0.246445595 0 3.1928063073 1.7076270215 0.241238871 0 -3.3029316449 -1.7837888441 -0.9223434115 0 -3.2342391658 -1.5561196786 0.0839381226 0 2.3452257837 0.5404175802 1.1102467393 0 -3.2129698452 -2.7441696545 -1.0318139696 0 3.6401182295 3.160227789 0.2415210677 0 4.4222010439 3.289717884 -0.3126544999 0 1.3794963036 0.270512743 2.2475807999 0 0.5414870883 0.1592858393 1.7647016078 0 -2.9070371381 -1.0730843687 1.4780385979 0 -2.1322531955 -0.5079087714 1.3129191875 0 -1.5901327855 0.2607948303 -2.2177089845