Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF17 water EM64L-G16RevC.01 29-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:.0441,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2145,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142178/Gau-3969.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142178/" 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/ CONF17 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 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3949 1.4029 1.4159 1.4661 1.8891 1.366 0.9653 0.9773 1.0782 0.9652 0.9655 0.966 0.9692 1.038 1.0446 1.0472 1.4606 1.4752 1.4533 0.9653 0.9659 0.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2975 109.5185 110.6366 109.0326 111.4999 106.8012 113.7257 118.9096 112.9159 108.5548 158.5076 107.9751 107.7259 107.509 106.5885 105.2814 108.4605 108.9701 104.6256 105.7142 108.2123 104.6288 106.5667 108.4331 104.7012 103.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 1 1 10 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 180.2259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.414 177.7013 175.8131 177.6503 180.7829 178.7798 179.8696 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 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -48.9894 70.5605 -168.8329 178.2574 49.3459 56.3946 -72.517 -62.6219 168.4666 -25.2304 -72.0649 43.9124 59.5945 175.5718 78.9334 -36.1479 100.2693 -11.2956 -143.8702 104.5648 73.7983 -38.0431 -173.8154 74.3433 -82.8692 27.6142 164.4562 -85.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 669.3876430118 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= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 76 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00151 0.00239 0.00402 0.00507 0.00817 0.01117 0.01435 0.01840 0.02427 0.03081 0.03529 0.03638 0.04218 0.04617 0.04855 0.04975 0.05329 0.05596 0.05960 0.06480 0.06782 0.07155 0.07736 0.08833 0.08966 0.09863 0.10352 0.11349 0.11543 0.12460 0.13031 0.13634 0.14027 0.14480 0.15340 0.15679 0.16086 0.16672 0.18743 0.19597 0.21936 0.26948 0.33038 0.35492 0.36612 0.38461 0.39796 0.42578 0.44427 0.47090 0.49054 0.51737 0.53726 0.54244 0.54390 0.54453 0.54736 0.55162 0.56110 0.59497 1.10047 1.26276 -6.63594281e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D28 2.67638 2.68879 2.70850 2.73445 3.46371 2.73217 1.82592 1.85375 1.99349 1.82742 1.82736 1.82808 1.83414 1.95089 1.96256 1.95874 2.83909 2.87214 2.85596 1.84104 1.83442 1.84091 1.88820 1.90105 1.95741 1.88874 1.95614 1.87057 2.08916 1.97383 1.96374 1.92635 2.62792 1.90096 1.85415 1.89596 1.81392 1.80953 1.87597 1.94578 1.84423 1.77966 1.95288 1.84116 1.77798 1.91519 1.83555 1.73132 3.06347 2.98405 3.00320 2.96021 3.05641 3.12566 3.11312 3.15184 -1.06979 0.97918 3.09205 -3.11425 0.97155 1.04099 -1.15640 -1.02873 3.05707 -0.28515 -1.78554 0.24512 0.43916 2.46982 1.06741 -0.89207 2.24543 0.30488 -2.01790 2.32473 1.53656 -0.40079 -2.87284 1.47299 -1.16266 0.72646 -3.03382 -1.14470 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00004 0.00002 -0.00024 0.00016 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00007 -0.00006 -0.00027 -0.00008 0.00023 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00013 -0.00002 -0.00009 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00010 0.00002 0.00006 0.00011 0.00002 -0.00002 0.00009 -0.00001 0.00004 -0.00002 -0.00011 0.00001 0.00006 -0.00003 0.00006 -0.00009 0.00000 0.00050 0.00052 0.00051 -0.00018 0.00007 -0.00021 0.00004 -0.00018 0.00007 -0.00108 0.00015 0.00017 -0.00005 -0.00003 0.00074 0.00075 0.00001 -0.00002 0.00002 -0.00002 0.00022 0.00013 0.00014 0.00006 0.00004 0.00007 0.00005 0.00008 0.00002 0.00000 0.00000 -0.00001 0.00024 0.00007 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00017 -0.00011 -0.00016 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00005 -0.00000 0.00001 0.00003 -0.00008 0.00000 -0.00003 -0.00023 -0.00007 0.00003 -0.00011 0.00002 -0.00002 0.00004 -0.00007 0.00010 0.00001 0.00010 -0.00006 0.00003 -0.00001 0.00052 0.00002 0.00003 0.00002 0.00008 -0.00016 -0.00007 0.00005 0.00016 0.00003 -0.00023 0.00006 0.00008 0.00010 -0.00024 0.00010 -0.00022 0.00012 -0.00024 0.00010 -0.00002 0.00010 0.00006 -0.00014 -0.00017 -0.00019 -0.00012 -0.00021 -0.00020 -0.00028 -0.00027 -0.00008 -0.00021 -0.00006 -0.00018 -0.00022 -0.00007 -0.00017 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00023 0.00001 0.00001 -0.00007 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00010 -0.00004 -0.00044 -0.00020 0.00007 0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00013 -0.00005 -0.00032 -0.00011 0.00000 -0.00011 0.00004 -0.00003 -0.00001 -0.00007 0.00020 0.00003 0.00016 0.00005 0.00005 -0.00003 0.00061 0.00000 0.00007 0.00000 -0.00002 -0.00016 -0.00001 0.00002 0.00022 -0.00007 -0.00023 0.00056 0.00059 0.00061 -0.00042 0.00018 -0.00043 0.00016 -0.00042 0.00017 -0.00110 0.00025 0.00024 -0.00019 -0.00020 0.00055 0.00064 -0.00020 -0.00022 -0.00027 -0.00029 0.00014 -0.00007 0.00009 -0.00012 -0.00017 0.00001 -0.00011 0.00006 2.67639 2.68875 2.70854 2.73447 3.46371 2.73240 1.82592 1.85376 1.99343 1.82742 1.82736 1.82807 1.83414 1.95093 1.96266 1.95870 2.83865 2.87195 2.85603 1.84105 1.83443 1.84091 1.88823 1.90106 1.95735 1.88872 1.95615 1.87059 2.08915 1.97369 1.96369 1.92603 2.62781 1.90096 1.85404 1.89600 1.81389 1.80952 1.87590 1.94598 1.84427 1.77982 1.95293 1.84120 1.77795 1.91580 1.83556 1.73138 3.06347 2.98403 3.00305 2.96020 3.05643 3.12588 3.11305 3.15161 -1.06923 0.97978 3.09266 -3.11467 0.97172 1.04056 -1.15623 -1.02915 3.05724 -0.28624 -1.78529 0.24536 0.43896 2.46961 1.06795 -0.89143 2.24523 0.30466 -2.01816 2.32445 1.53670 -0.40087 -2.87275 1.47287 -1.16283 0.72647 -3.03393 -1.14464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001654 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.300133e-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 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4163 1.4228 1.4333 1.447 1.8329 1.4458 0.9662 0.981 1.0549 0.967 0.967 0.9674 0.9706 1.0324 1.0385 1.0365 1.5024 1.5199 1.5113 0.9742 0.9707 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1862 108.922 112.1511 108.2168 112.0786 107.176 119.7001 113.092 112.5141 110.3718 150.5685 108.917 106.235 108.6305 103.9297 103.6785 107.4852 111.4849 105.6668 101.9669 111.8917 105.4905 101.8709 109.7326 105.1695 99.1971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 1 1 10 1 1 -1 -1 -1 -1 -2 -2 -2 175.5237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9737 172.0709 169.6075 175.1192 179.087 178.3686 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 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -61.2947 56.103 177.1613 -178.4333 55.6657 59.6442 -66.2568 -58.9417 175.1573 -16.3376 -102.3037 14.0446 25.1618 141.5101 61.1578 -51.1116 128.6538 17.4684 -115.6171 133.1975 88.0386 -22.9637 -164.6015 84.3962 -66.6155 41.623 -173.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203428799 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:.0441,-.2067,-.9877;-1.1604,-.6767,-1.5112;.016,1.1953,-.9465;.2146,-.704,.3269;1.1774,-.6985,-1.7771;-1.3008,-.4704,1.4304;2.4406,-.3094,-1.4323;3.9514,-1.1258,1.5688;-4.1173,-1.8525,.441;-1.3265,2.7555,2.0163;3.4401,-.036,-1.1345;3.5725,.8987,-1.354;-2.1338,-.0801,1.7607;-2.8965,-.439,1.1438;3.4979,-.1255,-.102;-2.0372,.9507,1.6032;-3.9416,-.9235,.2458;-3.5471,-.9299,-.6352;3.5224,-.2857,1.3642;2.6056,-.4057,1.6435;-1.8409,2.3587,1.3014;-1.2428,2.3538,.5423;1.0621,-.562,-2.7257; 0.000000 1.394896 0.000000 1.402930 2.281968 0.000000 1.415858 2.295672 2.295297 0.000000 1.466051 2.352979 2.371735 2.313859 0.000000 2.779505 2.952209 3.187190 1.889085 4.059756 0.000000 2.439565 3.620553 2.894583 2.864608 1.365990 4.713747 0.000000 4.758930 5.984864 5.215480 3.960314 4.367173 5.294786 3.457679 0.000000 4.697499 3.733166 5.319624 4.482929 5.855323 3.289631 6.992559 8.179435 0.000000 4.435876 4.924487 3.607523 4.146884 5.708642 3.278713 5.956238 6.566657 5.612839 0.000000 3.403511 4.660200 3.643612 3.603680 2.443720 5.407804 1.078197 2.959198 7.930709 6.359258 0.000000 3.715631 4.990697 3.592024 4.082904 2.909715 5.777268 1.657326 3.575588 8.362033 6.229492 0.969161 0.000000 3.508997 3.465412 3.684738 2.821285 4.884905 0.977344 5.583274 6.177359 2.969439 2.959321 6.281151 6.574296 0.000000 3.639272 3.181136 3.939915 3.227411 5.019508 1.621519 5.927711 6.895381 1.995591 3.664799 6.745822 7.062332 1.044596 0.000000 3.566498 4.897914 3.818506 3.361406 2.918707 5.049265 1.709212 1.999459 7.827391 6.005129 1.037985 1.619256 5.931911 6.522171 0.000000 3.519071 3.621673 3.282695 3.071967 4.947640 1.609784 5.554473 6.338456 3.679084 1.983179 6.202351 6.341613 1.047232 1.697253 5.890892 0.000000 4.233312 3.298931 4.644744 4.162745 5.508784 2.929583 6.627640 8.005679 0.965452 4.848554 7.561944 7.895669 2.504946 1.460637 7.490263 2.997010 0.000000 3.680149 2.554919 4.160403 3.889266 4.865995 3.086001 6.072265 7.818093 1.527909 5.054022 7.061816 7.385701 2.908602 1.956774 7.110745 3.290383 0.965286 0.000000 4.199583 5.509056 4.452797 3.491805 3.941709 4.827207 2.998581 0.965223 7.853114 5.760701 2.512545 2.965510 5.673768 6.424509 1.475177 5.700386 7.574232 7.374932 0.000000 3.677518 4.920203 3.997105 2.745778 3.718308 3.912730 3.081764 1.528251 6.981098 5.058922 2.924160 3.409048 4.751940 5.524812 1.980323 4.836953 6.714705 6.581940 0.965906 0.000000 3.921022 4.193719 3.139174 3.815032 5.285184 2.883024 5.737832 6.764925 4.863798 0.965998 6.289455 6.203848 2.498894 2.994327 6.053371 1.453289 4.037322 4.180423 5.980118 5.246874 0.000000 3.248546 3.661612 2.267805 3.394150 4.533522 2.961088 4.955649 6.335686 5.095704 1.530049 5.518339 5.375880 2.863988 3.300941 5.388480 1.930102 4.255849 4.180752 5.509034 4.861787 0.966461 0.000000 2.045291 2.535286 2.710762 3.171294 0.965306 4.781755 1.907075 5.206553 6.206355 6.260789 2.909236 3.212062 5.529377 5.537029 3.606580 5.534700 5.830725 5.074436 4.780886 4.636467 5.759807 4.949146 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:-.2735,-.8857,.2286;.7994,-1.7675,.0985;-.1749,-.2135,1.4561;-.2362,.063,-.8217;-1.5477,-1.6008,.1086;1.4565,.8673,-1.0596;-2.713,-.9016,.2465;-3.7167,1.6059,-1.9124;3.993,-1.1196,-1.723;1.7302,2.8489,1.5382;-3.6323,-.3422,.3135;-3.758,-.0831,1.2389;2.351,1.1883,-.8314;2.9781,.353,-.8375;-3.5144,.5272,-.241;2.2756,1.5392,.1524;3.8287,-.8343,-.8154;3.2876,-1.5364,-.4333;-3.2918,1.7368,-1.0557;-2.3469,1.7653,-1.2539;2.0944,1.9542,1.5334;1.3742,1.3945,1.853;-1.5923,-2.3858,.6687; 1.1614591 0.4655448 0.4146590 -24.65167 -24.64435 -24.64364 -19.18852 -19.18500 -19.16046 -19.16030 -19.15953 -19.13643 -6.85755 -1.20575 -1.16204 -1.15775 -1.09428 -1.08884 -1.05165 -1.04696 -1.04406 -1.02117 -0.59201 -0.58606 -0.58405 -0.58197 -0.57475 -0.56005 -0.55945 -0.55863 -0.53398 -0.50786 -0.50364 -0.45459 -0.44907 -0.43301 -0.43092 -0.42095 -0.41947 -0.41208 -0.40689 -0.39516 -0.39211 -0.37333 -0.36847 -0.36001 -0.35557 -0.35197 -0.33484 -0.01166 0.00903 0.01776 0.02489 0.05494 0.06683 0.08315 0.09152 0.10210 0.10966 0.12011 0.12993 0.13365 0.13658 0.14474 0.14836 0.15234 0.15950 0.16204 0.16652 0.17371 0.17694 0.18408 0.18944 0.19984 0.20617 0.21150 0.21972 0.22312 0.22967 0.23803 0.24707 0.25606 0.26181 0.26884 0.27595 0.27882 0.28345 0.28610 0.29664 0.30638 0.32283 0.33307 0.34165 0.34272 0.34793 0.35890 0.36819 0.38118 0.40607 0.41036 0.43828 0.45389 0.47294 0.48015 0.48857 0.49230 0.50011 0.50483 0.50531 0.51547 0.52041 0.54106 0.54751 0.55927 0.56431 0.57837 0.59504 0.61288 0.62685 0.63802 0.64160 0.66708 0.75787 0.88996 0.90619 0.92237 0.92576 0.93127 0.95476 0.95695 0.96516 0.98909 0.99106 1.00095 1.01200 1.02210 1.02429 1.03710 1.04301 1.06992 1.07788 1.10553 1.14363 1.15103 1.18095 1.21028 1.23774 1.24938 1.25966 1.28151 1.29964 1.31092 1.31831 1.33432 1.33833 1.36448 1.37473 1.40339 1.41152 1.42030 1.42524 1.44198 1.44920 1.45386 1.45978 1.47991 1.48686 1.50725 1.53607 1.55568 1.58513 1.61031 1.62162 1.63205 1.64483 1.64922 1.66196 1.66949 1.68183 1.69722 1.70793 1.81741 1.82829 1.84819 1.86760 1.90903 1.93813 1.96865 1.97592 1.98154 1.99338 2.01149 2.02904 2.03293 2.05552 2.07121 2.15896 2.16895 2.23503 2.25462 2.30136 2.31813 2.33380 2.33983 2.38909 2.41990 2.56816 2.58372 2.60137 2.60315 2.61600 2.62974 2.64617 2.67182 2.74512 2.77032 2.77664 2.83003 2.85470 3.09706 3.11641 3.13020 3.13674 3.16151 3.16592 3.18067 3.18358 3.25965 3.26371 3.27293 3.27481 3.28262 3.28621 3.29751 3.30254 3.46185 3.49149 3.49427 3.63457 3.67161 3.68351 3.77284 3.78340 3.80343 3.80520 3.81553 3.83182 3.83657 3.84001 3.86066 3.87329 3.87830 3.88029 3.89117 3.89495 3.92581 3.96455 3.96961 4.10147 4.24080 4.26071 4.38545 4.65337 4.66052 4.93321 4.93984 4.96090 5.00531 5.10114 5.13536 5.25523 5.32861 5.36047 5.39146 5.52827 5.58093 5.58247 5.58742 5.66313 5.68002 5.79949 5.86262 6.29661 6.31154 6.39084 6.41237 6.44597 6.48039 6.55682 6.58190 6.60770 14.55860 49.83614 49.84097 49.86737 49.88345 49.89096 49.93544 66.82664 66.83687 66.84448 1-A. -3.3753 3.4034 -1.9573 5.1775 -18.1232 -43.5368 -45.5152 -4.3936 -9.2994 -0.0705 17.6018 -7.8117 -9.7901 -4.3936 -9.2994 -0.0705 -70.0951 15.2086 -21.1518 14.9988 -14.0234 -45.2757 -17.9562 9.6117 14.1610 37.5798 -1724.3723 -509.6656 -300.6660 -163.5453 -146.6419 66.9014 28.4448 -15.4846 -4.3056 -402.2917 -204.6981 -120.4179 -15.2365 4.1458 -64.4010 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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; 0.000000 1.416279 0.000000 1.422846 2.299612 0.000000 1.433277 2.318762 2.313833 0.000000 1.447011 2.375946 2.380358 2.317982 0.000000 2.831447 3.181918 3.118394 1.832917 4.063093 0.000000 2.413558 3.670151 2.869090 2.775850 1.445803 4.488016 0.000000 4.358867 5.645522 4.401330 3.456492 4.504716 3.969719 3.588486 0.000000 4.275516 3.329103 4.635317 4.198329 5.556379 3.328782 6.636792 7.237895 0.000000 4.172008 5.033421 3.275314 3.805688 5.170515 3.190217 4.963713 3.678666 5.670361 0.000000 3.302306 4.638504 3.535135 3.386185 2.496646 4.946572 1.054911 3.064473 7.438181 4.992994 0.000000 3.813948 5.131296 3.753602 4.121870 2.996958 5.608458 1.648865 3.618782 8.014390 5.184512 0.970587 0.000000 3.488982 3.656347 3.482949 2.730171 4.831850 0.980964 5.289181 4.608376 3.044828 3.014380 5.736605 6.316272 0.000000 3.422038 3.190763 3.474012 2.990855 4.837654 1.591025 5.552243 5.455470 2.063111 3.689846 6.154305 6.709167 1.038541 0.000000 3.271474 4.675118 3.356454 3.026961 2.904522 4.328235 1.669602 2.083549 7.124281 4.166387 1.032368 1.627277 5.077209 5.629209 0.000000 3.489885 3.878568 3.076803 2.941552 4.818187 1.586680 5.119667 4.356356 3.712879 2.051123 5.482187 5.931296 1.036521 1.673264 4.774132 0.000000 3.638730 2.826989 3.789474 3.688228 5.000476 2.858001 6.019805 6.661033 0.966997 4.853534 6.798679 7.305857 2.533230 1.502383 6.466890 3.000461 0.000000 2.876735 1.888650 3.216139 3.165184 4.159224 2.855008 5.286453 6.386795 1.546942 4.931624 6.140478 6.644356 2.841849 1.952759 5.929003 3.249350 0.974238 0.000000 3.593118 4.925686 3.486590 2.899301 3.804456 3.557966 2.943164 0.967032 6.708654 3.079621 2.546108 3.036628 4.181752 4.939250 1.519872 3.818386 6.053040 5.728807 0.000000 2.945507 4.175783 3.015555 2.034989 3.419976 2.615099 2.918249 1.542367 5.778322 2.867180 2.858041 3.492540 3.310181 4.044844 1.964517 3.085985 5.163932 4.857596 0.970731 0.000000 3.759212 4.407085 2.805067 3.574064 4.923219 2.851723 4.984836 4.293517 4.875983 0.967377 5.211081 5.424495 2.537690 2.995881 4.500169 1.511308 4.015380 4.123733 3.602107 3.189591 0.000000 2.976109 3.721130 1.873769 3.071027 4.072123 2.851598 4.180258 4.146525 4.813550 1.542085 4.494593 4.668863 2.796858 3.099393 3.911886 1.924497 3.905392 3.786720 3.313860 2.906950 0.974170 0.000000 2.024397 2.593036 2.668047 3.182202 0.966234 4.827490 1.999142 5.344710 5.914920 5.737980 3.009644 3.260560 5.512407 5.394998 3.582550 5.441846 5.341850 4.442989 4.593290 4.279354 5.418829 4.500803 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:-.2165,-1.1087,.101;.8863,-1.9966,.0647;-.1137,-.321,1.2814;-.1447,-.2319,-1.0305;-1.4816,-1.8066,.0212;1.2972,.8828,-1.2254;-2.621,-.9166,.0203;-2.3725,2.3918,-1.3473;3.964,-1.0623,-.7945;.3655,2.911,1.054;-3.3858,-.1934,-.0507;-3.8321,-.122,.8082;2.0854,1.3332,-.8536;2.7022,.5525,-.556;-2.9169,.7035,-.2543;1.7249,1.7897,.0043;3.3937,-.7016,-.1018;2.6494,-1.3252,-.0225;-2.0474,1.9079,-.5757;-1.2212,1.4869,-.863;1.0292,2.2406,1.2679;.5215,1.4324,1.463;-1.5787,-2.4766,.7105; 1.1067249 0.6723646 0.5051757 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.32793377e+00 1.33901752e+00 -7.70065589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005828678 -0.003863866 -0.003313831 -0.009001729 -0.002786468 -0.003187276 -0.001183533 0.009569686 0.002278155 0.000091465 -0.001143015 0.008092928 0.000517361 -0.001696809 -0.001701320 0.002255029 -0.000899700 -0.001149590 -0.001022833 0.000051169 0.000453256 0.002057596 -0.002000132 0.001292323 -0.001476181 -0.002137031 0.001186219 0.000382634 0.001592494 0.001762962 0.002037402 0.000858654 0.001048653 0.000791714 0.000618953 -0.000902532 -0.000162577 0.000046002 -0.000078785 0.001611930 0.000949586 0.001733751 -0.000111150 0.000376103 -0.002549385 -0.000586674 -0.002558755 0.000251218 -0.001365810 0.000216292 0.000417943 0.001580712 0.000694109 -0.003703812 0.000377632 0.000469659 0.001314238 -0.002881943 0.000577773 0.000708748 -0.000853112 0.001391063 0.001181617 0.002373340 -0.000558503 -0.004563912 -0.001259950 0.000232738 -0.000571568 0.009569686 0.002562150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018572654990 -784.018573198657 -0.000000543667 -784.018573194156 0.000000004501 -784.018573207778 -0.000000013622 -784.018573207811 -0.000000000033 -784.018573208 5 7.814114447508e+02 -3.255717458634e+03 9.844530095717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33765.400S Thu Jun 29 14:54:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.048846 -0.468610 -0.466324 -0.482826 -0.827692 0.387480 0.599257 0.339942 0.340054 0.339425 -0.654833 0.360248 -0.653644 0.550919 0.540273 0.534193 -0.621992 0.345036 -0.620223 0.343511 -0.623469 0.349098 0.341329 1.00000 -24.66341 -24.65598 -24.65359 -19.19774 -19.19646 -19.15522 -19.15279 -19.15223 -19.13981 -6.87052 -1.21251 -1.17158 -1.16550 -1.10070 -1.09873 -1.04224 -1.04126 -1.03651 -1.02570 -0.59976 -0.59685 -0.58528 -0.58490 -0.57864 -0.55836 -0.55713 -0.55545 -0.53959 -0.51209 -0.51071 -0.45401 -0.45026 -0.44098 -0.43731 -0.42805 -0.41679 -0.41445 -0.41008 -0.40197 -0.39999 -0.38424 -0.37713 -0.35523 -0.35279 -0.34681 -0.33982 -0.01154 0.01389 0.01662 0.03189 0.05828 0.07005 0.08424 0.08808 0.10122 0.11360 0.12146 0.13473 0.14221 0.14629 0.14782 0.14916 0.15611 0.16253 0.16440 0.17214 0.17936 0.18522 0.19136 0.20406 0.21257 0.21795 0.22063 0.22969 0.23209 0.24070 0.24676 0.25025 0.25987 0.26676 0.26749 0.27240 0.27553 0.28572 0.29351 0.30196 0.30994 0.32182 0.33213 0.33863 0.34828 0.35789 0.36950 0.38432 0.40386 0.41014 0.41548 0.43731 0.46011 0.47077 0.48056 0.48550 0.49532 0.49959 0.50722 0.51120 0.52145 0.53448 0.53861 0.54765 0.55714 0.56913 0.58627 0.60812 0.62581 0.63341 0.65456 0.67141 0.67277 0.76855 0.89078 0.91556 0.92633 0.93651 0.93959 0.95037 0.96515 0.97831 0.99364 1.00926 1.01314 1.02523 1.02936 1.03800 1.06195 1.08035 1.08290 1.08669 1.10754 1.15197 1.18514 1.20294 1.20616 1.22537 1.25239 1.27722 1.28490 1.29896 1.31108 1.32507 1.33088 1.35605 1.36468 1.37450 1.39316 1.40395 1.41829 1.42381 1.42945 1.43461 1.45864 1.46686 1.48430 1.50013 1.50408 1.54281 1.56558 1.58956 1.59716 1.59853 1.62979 1.64215 1.65569 1.68880 1.69584 1.70194 1.72671 1.73563 1.78546 1.82086 1.83272 1.85252 1.92894 1.94765 1.98440 1.99003 2.00278 2.00816 2.01205 2.04559 2.09278 2.13201 2.17080 2.18710 2.20393 2.23052 2.25917 2.28738 2.35197 2.36172 2.38771 2.43278 2.43597 2.55686 2.59097 2.63425 2.64580 2.65487 2.68497 2.70197 2.71486 2.74732 2.75267 2.78598 2.81068 2.87894 3.08796 3.11148 3.11315 3.12332 3.14140 3.15040 3.15795 3.20129 3.21173 3.25195 3.25350 3.27996 3.28618 3.29190 3.31467 3.32070 3.44163 3.47653 3.50807 3.65713 3.67921 3.68885 3.76834 3.77476 3.79861 3.80338 3.81173 3.82266 3.82583 3.84300 3.85064 3.86747 3.87739 3.88211 3.90027 3.90665 3.91694 3.94297 3.95683 4.08316 4.20434 4.22516 4.35585 4.64284 4.65289 4.95049 4.95664 4.98169 5.01006 5.10557 5.15561 5.26185 5.33449 5.36068 5.38386 5.52848 5.59358 5.60195 5.61134 5.62279 5.64891 5.71523 5.76482 6.29126 6.36792 6.38835 6.41982 6.46832 6.51071 6.58897 6.60442 6.63128 14.53398 49.83226 49.84062 49.87536 49.88162 49.90116 49.93777 66.82442 66.82892 66.84576 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 1.037411 -0.469989 -0.475443 -0.466735 -0.781621 0.360039 0.554915 0.347428 0.343488 0.327774 -0.575463 0.364912 -0.532333 0.506049 0.530607 0.490687 -0.662348 0.353421 -0.665174 0.358533 -0.630613 0.345268 0.339186 1.00000 -2.15833424e+00 1.56137844e+00 -8.10501541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4859 3.9686 -2.0601 7.0774 -19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172 20.9014 -4.7415 -16.1598 -7.0296 -14.4840 -8.3172 -47.0236 23.2558 -11.0712 -22.9423 -15.7279 -11.3801 -14.7250 3.6879 -2.6811 25.4411 -927.6310 -663.9948 -254.0750 -124.4742 -222.2439 -26.1953 -51.0424 -14.2676 -26.7606 -308.8902 -232.5546 -155.4677 -22.2012 -5.6197 -39.1309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0185732 9.823E-9 1.325E-5 13.0466631,-13.6284314,0.5817682,13.5046114,-3.3991714,-2.9271557 C01 [X(B1F3H13O6)] 2.4811952 0.1567864 1.253918 0.000010146 -0.000008161 -0.000002911 -0.000013460 -0.000011818 0.000002624 -0.000005112 0.000012456 0.000001580 0.000015545 -0.000002792 0.000000883 -0.000049121 0.000003181 0.000005896 -0.000001810 -0.000014064 0.000004264 0.000000616 0.000012379 -0.000007777 0.000015157 0.000009694 -0.000024676 0.000003890 -0.000004855 0.000021488 0.000011062 0.000013571 -0.000003825 0.000002431 0.000010444 -0.000025483 -0.000012171 0.000010808 -0.000023919 0.000019772 0.000011803 0.000017594 0.000000053 -0.000013034 -0.000001185 -0.000008891 0.000006017 -0.000015384 0.000006041 -0.000006197 0.000000925 0.000008838 -0.000015177 0.000037670 -0.000000486 -0.000000286 0.000013036 0.000006147 0.000002057 -0.000009220 0.000001281 0.000004304 -0.000014312 -0.000005884 -0.000019217 0.000022710 -0.000000061 -0.000010863 0.000006805 -0.000003984 0.000009750 -0.000006783 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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF17 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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; Optimization basicity/ CONF17 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/CONF17/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 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4163 1.4228 1.4333 1.447 1.8329 1.4458 0.9662 0.981 1.0549 0.967 0.967 0.9674 0.9706 1.0324 1.0385 1.0365 1.5024 1.5199 1.5113 0.9742 0.9707 0.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1862 108.922 112.1511 108.2168 112.0786 107.176 119.7001 113.092 112.5141 110.3718 150.5685 108.917 106.235 108.6305 103.9297 103.6785 107.4852 111.4849 105.6668 101.9669 111.8917 105.4905 101.8709 109.7326 105.1695 99.1971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 1 1 10 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.5237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9737 172.0709 169.6075 175.1192 179.087 178.3686 180.587 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 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -61.2947 56.103 177.1613 -178.4333 55.6657 59.6442 -66.2568 -58.9417 175.1573 -16.3376 -102.3037 14.0446 25.1618 141.5101 61.1578 -51.1116 128.6538 17.4684 -115.6171 133.1975 88.0386 -22.9637 -164.6015 84.3962 -66.6155 41.623 -173.825 -65.5865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00121 0.00169 0.00234 0.00316 0.00573 0.00682 0.00814 0.01013 0.01162 0.01587 0.01751 0.02005 0.02272 0.02310 0.02525 0.02727 0.02831 0.02944 0.03266 0.03384 0.03931 0.04005 0.04201 0.04492 0.04657 0.04906 0.05254 0.05510 0.06280 0.07197 0.07460 0.07749 0.08133 0.08438 0.08651 0.09218 0.09318 0.09979 0.11578 0.13723 0.17011 0.20005 0.24338 0.25747 0.28102 0.31321 0.32016 0.34655 0.34919 0.38641 0.42457 0.46176 0.48297 0.48933 0.50231 0.50831 0.51933 0.52126 0.52243 0.52299 0.54547 0.80227 Angle between quadratic step and forces= 75.26 degrees. 1 2 3 0.00596758 0.00002379 0.00000000 0.00001158 0.00000023 0.00000023 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 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 D28 2.67638 2.68879 2.70850 2.73445 3.46371 2.73217 1.82592 1.85375 1.99349 1.82742 1.82736 1.82808 1.83414 1.95089 1.96256 1.95874 2.83909 2.87214 2.85596 1.84104 1.83442 1.84091 1.88820 1.90105 1.95741 1.88874 1.95614 1.87057 2.08916 1.97383 1.96374 1.92635 2.62792 1.90096 1.85415 1.89596 1.81392 1.80953 1.87597 1.94578 1.84423 1.77966 1.95288 1.84116 1.77798 1.91519 1.83555 1.73132 3.06347 2.98405 3.00320 2.96021 3.05641 3.12566 3.11312 3.15184 -1.06979 0.97918 3.09205 -3.11425 0.97155 1.04099 -1.15640 -1.02873 3.05707 -0.28515 -1.78554 0.24512 0.43916 2.46982 1.06741 -0.89207 2.24543 0.30488 -2.01790 2.32473 1.53656 -0.40079 -2.87284 1.47299 -1.16266 0.72646 -3.03382 -1.14470 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00000 0.00020 -0.00018 0.00374 0.00038 0.00002 -0.00015 -0.00016 -0.00001 -0.00001 0.00001 -0.00000 0.00009 0.00015 0.00019 -0.00058 -0.00042 -0.00087 0.00007 0.00015 0.00001 0.00003 -0.00001 -0.00025 -0.00024 0.00017 0.00028 -0.00119 0.00086 -0.00002 -0.00096 -0.00193 -0.00013 -0.00096 0.00023 0.00030 0.00004 -0.00062 0.00037 0.00004 -0.00057 -0.00045 0.00007 -0.00172 0.00100 -0.00005 0.00007 -0.00045 0.00001 -0.00230 0.00037 0.00090 0.00112 -0.00094 -0.00157 0.00431 0.00421 0.00445 -0.00110 -0.00048 -0.00109 -0.00047 -0.00108 -0.00046 -0.01312 0.00000 -0.00049 -0.00031 -0.00080 0.00652 0.00707 -0.00321 -0.00177 -0.00412 -0.00268 0.00002 -0.00001 -0.00003 -0.00007 0.00224 0.00257 0.00201 0.00233 0.00014 -0.00000 0.00020 -0.00018 0.00374 0.00038 0.00002 -0.00015 -0.00016 -0.00001 -0.00001 0.00001 -0.00000 0.00009 0.00015 0.00019 -0.00058 -0.00042 -0.00087 0.00007 0.00015 0.00001 0.00003 -0.00001 -0.00025 -0.00024 0.00017 0.00028 -0.00119 0.00086 -0.00002 -0.00096 -0.00193 -0.00013 -0.00096 0.00023 0.00030 0.00004 -0.00062 0.00037 0.00004 -0.00057 -0.00045 0.00007 -0.00172 0.00100 -0.00005 0.00007 -0.00045 0.00001 -0.00230 0.00037 0.00090 0.00112 -0.00094 -0.00157 0.00431 0.00421 0.00445 -0.00110 -0.00048 -0.00109 -0.00047 -0.00108 -0.00046 -0.01312 0.00000 -0.00049 -0.00031 -0.00080 0.00652 0.00707 -0.00321 -0.00177 -0.00412 -0.00269 0.00002 -0.00001 -0.00003 -0.00007 0.00224 0.00257 0.00201 0.00233 2.67652 2.68879 2.70870 2.73427 3.46745 2.73255 1.82593 1.85360 1.99333 1.82741 1.82735 1.82809 1.83414 1.95098 1.96271 1.95893 2.83851 2.87172 2.85509 1.84111 1.83456 1.84092 1.88824 1.90104 1.95715 1.88850 1.95632 1.87086 2.08797 1.97469 1.96372 1.92539 2.62599 1.90083 1.85319 1.89619 1.81422 1.80957 1.87535 1.94615 1.84427 1.77909 1.95243 1.84123 1.77626 1.91619 1.83550 1.73139 3.06301 2.98406 3.00090 2.96058 3.05730 3.12677 3.11218 3.15027 -1.06549 0.98339 3.09649 -3.11535 0.97106 1.03989 -1.15687 -1.02981 3.05661 -0.29826 -1.78553 0.24464 0.43884 2.46901 1.07392 -0.88499 2.24222 0.30311 -2.02202 2.32205 1.53659 -0.40081 -2.87287 1.47292 -1.16042 0.72902 -3.03181 -1.14237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.016384 0.005969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229110e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 705.8476686381 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) -0.0235403417 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416279 0.000000 1.422846 2.299612 0.000000 1.433277 2.318762 2.313833 0.000000 1.447011 2.375946 2.380358 2.317982 0.000000 2.831447 3.181918 3.118394 1.832917 4.063093 0.000000 2.413558 3.670151 2.869090 2.775850 1.445803 4.488016 0.000000 4.358867 5.645522 4.401330 3.456492 4.504716 3.969719 3.588486 0.000000 4.275516 3.329103 4.635317 4.198329 5.556379 3.328782 6.636792 7.237895 0.000000 4.172008 5.033421 3.275314 3.805688 5.170515 3.190217 4.963713 3.678666 5.670361 0.000000 3.302306 4.638504 3.535135 3.386185 2.496646 4.946572 1.054911 3.064473 7.438181 4.992994 0.000000 3.813948 5.131296 3.753602 4.121870 2.996958 5.608458 1.648865 3.618782 8.014390 5.184512 0.970587 0.000000 3.488982 3.656347 3.482949 2.730171 4.831850 0.980964 5.289181 4.608376 3.044828 3.014380 5.736605 6.316272 0.000000 3.422038 3.190763 3.474012 2.990855 4.837654 1.591025 5.552243 5.455470 2.063111 3.689846 6.154305 6.709167 1.038541 0.000000 3.271474 4.675118 3.356454 3.026961 2.904522 4.328235 1.669602 2.083549 7.124281 4.166387 1.032368 1.627277 5.077209 5.629209 0.000000 3.489885 3.878568 3.076803 2.941552 4.818187 1.586680 5.119667 4.356356 3.712879 2.051123 5.482187 5.931296 1.036521 1.673264 4.774132 0.000000 3.638730 2.826989 3.789474 3.688228 5.000476 2.858001 6.019805 6.661033 0.966997 4.853534 6.798679 7.305857 2.533230 1.502383 6.466890 3.000461 0.000000 2.876735 1.888650 3.216139 3.165184 4.159224 2.855008 5.286453 6.386795 1.546942 4.931624 6.140478 6.644356 2.841849 1.952759 5.929003 3.249350 0.974238 0.000000 3.593118 4.925686 3.486590 2.899301 3.804456 3.557966 2.943164 0.967032 6.708654 3.079621 2.546108 3.036628 4.181752 4.939250 1.519872 3.818386 6.053040 5.728807 0.000000 2.945507 4.175783 3.015555 2.034989 3.419976 2.615099 2.918249 1.542367 5.778322 2.867180 2.858041 3.492540 3.310181 4.044844 1.964517 3.085985 5.163932 4.857596 0.970731 0.000000 3.759212 4.407085 2.805067 3.574064 4.923219 2.851723 4.984836 4.293517 4.875983 0.967377 5.211081 5.424495 2.537690 2.995881 4.500169 1.511308 4.015380 4.123733 3.602107 3.189591 0.000000 2.976109 3.721130 1.873769 3.071027 4.072123 2.851598 4.180258 4.146525 4.813550 1.542085 4.494593 4.668863 2.796858 3.099393 3.911886 1.924497 3.905392 3.786720 3.313860 2.906950 0.974170 0.000000 2.024397 2.593036 2.668047 3.182202 0.966234 4.827490 1.999142 5.344710 5.914920 5.737980 3.009644 3.260560 5.512407 5.394998 3.582550 5.441846 5.341850 4.442989 4.593290 4.279354 5.418829 4.500803 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:-.2165,-1.1087,.101;.8863,-1.9966,.0647;-.1137,-.321,1.2814;-.1447,-.2319,-1.0305;-1.4816,-1.8066,.0212;1.2972,.8828,-1.2254;-2.621,-.9166,.0203;-2.3725,2.3918,-1.3473;3.964,-1.0623,-.7945;.3655,2.911,1.054;-3.3858,-.1934,-.0507;-3.8321,-.122,.8082;2.0854,1.3332,-.8536;2.7022,.5525,-.556;-2.9169,.7035,-.2543;1.7249,1.7897,.0043;3.3937,-.7016,-.1018;2.6494,-1.3252,-.0225;-2.0474,1.9079,-.5757;-1.2212,1.4869,-.863;1.0292,2.2406,1.2679;.5215,1.4324,1.463;-1.5787,-2.4766,.7105; 1.1067249 0.6723646 0.5051757 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018573207835 -784.018573208 1 7.814114301498e+02 -3.255717460360e+03 9.844530258985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D+01 9.08D-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= 1.85D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.47D-02 1.23D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.40D-05 6.98D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-07 2.37D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.44D-10 9.42D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-13 2.91D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.85D-17 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.258 -2.639 82.790 -2.423 -1.162 73.119 76.914 -2.647 78.512 -2.384 -1.654 70.936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3933.900S Thu Jun 29 15:02:23 2023 -24.66341 -24.65598 -24.65359 -19.19774 -19.19646 -19.15522 -19.15279 -19.15223 -19.13981 -6.87052 -1.21251 -1.17158 -1.16550 -1.10070 -1.09873 -1.04224 -1.04126 -1.03651 -1.02570 -0.59976 -0.59685 -0.58528 -0.58490 -0.57864 -0.55836 -0.55713 -0.55545 -0.53959 -0.51209 -0.51071 -0.45401 -0.45026 -0.44098 -0.43731 -0.42805 -0.41679 -0.41445 -0.41008 -0.40197 -0.39999 -0.38424 -0.37713 -0.35523 -0.35279 -0.34681 -0.33982 -0.01154 0.01389 0.01662 0.03189 0.05828 0.07005 0.08424 0.08808 0.10122 0.11360 0.12146 0.13473 0.14221 0.14629 0.14782 0.14916 0.15611 0.16253 0.16440 0.17214 0.17936 0.18522 0.19136 0.20406 0.21257 0.21795 0.22063 0.22969 0.23209 0.24070 0.24676 0.25025 0.25987 0.26676 0.26749 0.27240 0.27553 0.28572 0.29351 0.30196 0.30994 0.32182 0.33213 0.33863 0.34828 0.35789 0.36950 0.38432 0.40386 0.41014 0.41548 0.43731 0.46011 0.47077 0.48056 0.48550 0.49532 0.49959 0.50722 0.51120 0.52145 0.53448 0.53861 0.54765 0.55714 0.56913 0.58627 0.60812 0.62581 0.63341 0.65456 0.67141 0.67277 0.76855 0.89078 0.91556 0.92633 0.93651 0.93959 0.95037 0.96515 0.97831 0.99364 1.00926 1.01314 1.02523 1.02936 1.03800 1.06195 1.08035 1.08290 1.08669 1.10754 1.15197 1.18514 1.20294 1.20616 1.22537 1.25239 1.27722 1.28490 1.29896 1.31108 1.32507 1.33088 1.35605 1.36468 1.37450 1.39316 1.40395 1.41829 1.42381 1.42945 1.43461 1.45864 1.46686 1.48430 1.50013 1.50408 1.54281 1.56558 1.58956 1.59716 1.59853 1.62979 1.64215 1.65569 1.68880 1.69584 1.70194 1.72671 1.73563 1.78546 1.82086 1.83272 1.85252 1.92894 1.94765 1.98440 1.99003 2.00278 2.00816 2.01205 2.04559 2.09278 2.13201 2.17080 2.18710 2.20393 2.23052 2.25917 2.28738 2.35197 2.36172 2.38771 2.43278 2.43597 2.55686 2.59097 2.63425 2.64580 2.65487 2.68497 2.70197 2.71486 2.74732 2.75267 2.78598 2.81068 2.87894 3.08796 3.11148 3.11315 3.12332 3.14140 3.15040 3.15795 3.20129 3.21173 3.25195 3.25350 3.27996 3.28618 3.29190 3.31467 3.32070 3.44163 3.47653 3.50807 3.65713 3.67921 3.68885 3.76834 3.77477 3.79861 3.80338 3.81173 3.82266 3.82583 3.84300 3.85064 3.86747 3.87739 3.88211 3.90027 3.90665 3.91694 3.94297 3.95683 4.08316 4.20434 4.22516 4.35585 4.64284 4.65289 4.95049 4.95664 4.98169 5.01006 5.10557 5.15561 5.26185 5.33449 5.36068 5.38386 5.52848 5.59358 5.60195 5.61134 5.62279 5.64891 5.71523 5.76482 6.29126 6.36792 6.38835 6.41982 6.46832 6.51071 6.58897 6.60442 6.63128 14.53398 49.83226 49.84062 49.87536 49.88162 49.90116 49.93777 66.82442 66.82892 66.84576 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 1.037410 -0.469989 -0.475442 -0.466734 -0.781622 0.360040 0.554915 0.347429 0.343488 0.327774 -0.575462 0.364912 -0.532334 0.506049 0.530607 0.490687 -0.662349 0.353421 -0.665176 0.358534 -0.630611 0.345267 0.339186 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 1.037410 -0.469989 -0.475442 -0.466734 -0.442435 0.874971 0.824442 0.034561 0.040787 0.042429 1.00000 -2.15833424e+00 1.56137874e+00 -8.10501611e-01 8.12582400e+01 -2.63920905e+00 8.27895450e+01 -2.42322180e+00 -1.16249978e+00 7.31194148e+01 -28.3305 -11.7025 -0.0007 0.0003 0.0006 19.8999 40.2188 46.4886 55.7462 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 -784.0185732 7.776E-9 1.324E-5 0.1724814 0.190722 -783.8278512 -783.826907 -783.8925871 13.046666,-13.6284309,0.5817649,13.504599,-3.3991753,-2.9271571 C01 [X(B1F3H13O6)] 2.4811953 0.1567865 1.2539183 2.4602167 0.0139517 -0.1053847 -0.0382809 2.2552443 0.0607676 -0.1345459 0.0609551 2.2771637 -1.3449907 -0.2560953 -0.1167651 -0.2214197 -0.6682357 -0.0990222 -0.1165049 -0.0998402 -0.7109865 -0.6486426 0.1205989 0.0667463 0.1497783 -1.32783 -0.2153049 0.0848367 -0.1987875 -0.7440475 -0.745161 0.0317077 -0.0319654 0.0134823 -0.6953819 0.1950369 -0.024581 0.1874213 -1.3156295 -1.6244571 -0.0999058 0.1566375 -0.0999157 -0.8693662 -0.2204366 0.1691796 -0.1979271 -1.0863481 0.6098854 -0.0985852 -0.1988208 -0.127462 0.4553314 0.0559786 -0.1526528 0.0108846 0.5876144 1.4764318 0.3902639 0.5189674 0.4256656 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0.000010624 -0.000025341 -0.000012220 0.000010653 -0.000023842 0.000019707 0.000011661 0.000017726 -0.000000040 -0.000013050 -0.000001275 -0.000008754 0.000005923 -0.000015757 0.000006118 -0.000005914 0.000000898 0.000008826 -0.000015074 0.000037686 -0.000000415 -0.000000305 0.000013014 0.000006145 0.000002346 -0.000009231 0.000001092 0.000004152 -0.000014399 -0.000005595 -0.000019389 0.000022747 -0.000000123 -0.000010742 0.000006985 -0.000003988 0.000009743 -0.000006808 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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; Gaussian 16 29-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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; 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/ CONF17 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 46 705.8476686381 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) -0.0235403417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416279 0.000000 1.422846 2.299612 0.000000 1.433277 2.318762 2.313833 0.000000 1.447011 2.375946 2.380358 2.317982 0.000000 2.831447 3.181918 3.118394 1.832917 4.063093 0.000000 2.413558 3.670151 2.869090 2.775850 1.445803 4.488016 0.000000 4.358867 5.645522 4.401330 3.456492 4.504716 3.969719 3.588486 0.000000 4.275516 3.329103 4.635317 4.198329 5.556379 3.328782 6.636792 7.237895 0.000000 4.172008 5.033421 3.275314 3.805688 5.170515 3.190217 4.963713 3.678666 5.670361 0.000000 3.302306 4.638504 3.535135 3.386185 2.496646 4.946572 1.054911 3.064473 7.438181 4.992994 0.000000 3.813948 5.131296 3.753602 4.121870 2.996958 5.608458 1.648865 3.618782 8.014390 5.184512 0.970587 0.000000 3.488982 3.656347 3.482949 2.730171 4.831850 0.980964 5.289181 4.608376 3.044828 3.014380 5.736605 6.316272 0.000000 3.422038 3.190763 3.474012 2.990855 4.837654 1.591025 5.552243 5.455470 2.063111 3.689846 6.154305 6.709167 1.038541 0.000000 3.271474 4.675118 3.356454 3.026961 2.904522 4.328235 1.669602 2.083549 7.124281 4.166387 1.032368 1.627277 5.077209 5.629209 0.000000 3.489885 3.878568 3.076803 2.941552 4.818187 1.586680 5.119667 4.356356 3.712879 2.051123 5.482187 5.931296 1.036521 1.673264 4.774132 0.000000 3.638730 2.826989 3.789474 3.688228 5.000476 2.858001 6.019805 6.661033 0.966997 4.853534 6.798679 7.305857 2.533230 1.502383 6.466890 3.000461 0.000000 2.876735 1.888650 3.216139 3.165184 4.159224 2.855008 5.286453 6.386795 1.546942 4.931624 6.140478 6.644356 2.841849 1.952759 5.929003 3.249350 0.974238 0.000000 3.593118 4.925686 3.486590 2.899301 3.804456 3.557966 2.943164 0.967032 6.708654 3.079621 2.546108 3.036628 4.181752 4.939250 1.519872 3.818386 6.053040 5.728807 0.000000 2.945507 4.175783 3.015555 2.034989 3.419976 2.615099 2.918249 1.542367 5.778322 2.867180 2.858041 3.492540 3.310181 4.044844 1.964517 3.085985 5.163932 4.857596 0.970731 0.000000 3.759212 4.407085 2.805067 3.574064 4.923219 2.851723 4.984836 4.293517 4.875983 0.967377 5.211081 5.424495 2.537690 2.995881 4.500169 1.511308 4.015380 4.123733 3.602107 3.189591 0.000000 2.976109 3.721130 1.873769 3.071027 4.072123 2.851598 4.180258 4.146525 4.813550 1.542085 4.494593 4.668863 2.796858 3.099393 3.911886 1.924497 3.905392 3.786720 3.313860 2.906950 0.974170 0.000000 2.024397 2.593036 2.668047 3.182202 0.966234 4.827490 1.999142 5.344710 5.914920 5.737980 3.009644 3.260560 5.512407 5.394998 3.582550 5.441846 5.341850 4.442989 4.593290 4.279354 5.418829 4.500803 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:-.2165,-1.1087,.101;.8863,-1.9966,.0647;-.1137,-.321,1.2814;-.1447,-.2319,-1.0305;-1.4816,-1.8066,.0212;1.2972,.8828,-1.2254;-2.621,-.9166,.0203;-2.3725,2.3918,-1.3473;3.964,-1.0623,-.7945;.3655,2.911,1.054;-3.3858,-.1934,-.0507;-3.8321,-.122,.8082;2.0854,1.3332,-.8536;2.7022,.5525,-.556;-2.9169,.7035,-.2543;1.7249,1.7897,.0043;3.3937,-.7016,-.1018;2.6494,-1.3252,-.0225;-2.0474,1.9079,-.5757;-1.2212,1.4869,-.863;1.0292,2.2406,1.2679;.5215,1.4324,1.463;-1.5787,-2.4766,.7105; 1.1067249 0.6723646 0.5051757 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018573207823 -784.018573207826 -0.000000000003 -784.018573208 2 7.814114395825e+02 -3.255717473566e+03 9.844530296716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT107.400S Thu Jun 29 15:02:37 2023 -24.66341 -24.65598 -24.65359 -19.19774 -19.19646 -19.15522 -19.15279 -19.15223 -19.13981 -6.87052 -1.21251 -1.17158 -1.16550 -1.10070 -1.09873 -1.04224 -1.04126 -1.03651 -1.02570 -0.59976 -0.59685 -0.58528 -0.58490 -0.57864 -0.55836 -0.55713 -0.55545 -0.53959 -0.51209 -0.51071 -0.45401 -0.45026 -0.44098 -0.43731 -0.42805 -0.41679 -0.41445 -0.41008 -0.40197 -0.39999 -0.38424 -0.37713 -0.35523 -0.35279 -0.34681 -0.33982 -0.01154 0.01389 0.01662 0.03189 0.05828 0.07005 0.08424 0.08808 0.10122 0.11360 0.12146 0.13473 0.14221 0.14629 0.14782 0.14916 0.15611 0.16253 0.16440 0.17214 0.17936 0.18522 0.19136 0.20406 0.21257 0.21795 0.22063 0.22969 0.23209 0.24070 0.24676 0.25025 0.25987 0.26676 0.26749 0.27240 0.27553 0.28572 0.29351 0.30196 0.30994 0.32182 0.33213 0.33863 0.34828 0.35789 0.36950 0.38432 0.40386 0.41014 0.41548 0.43731 0.46011 0.47077 0.48056 0.48550 0.49532 0.49959 0.50722 0.51120 0.52145 0.53448 0.53861 0.54765 0.55714 0.56913 0.58627 0.60812 0.62581 0.63341 0.65456 0.67141 0.67277 0.76855 0.89078 0.91556 0.92633 0.93651 0.93959 0.95037 0.96515 0.97831 0.99364 1.00926 1.01314 1.02523 1.02936 1.03800 1.06195 1.08035 1.08290 1.08669 1.10754 1.15197 1.18514 1.20294 1.20616 1.22537 1.25239 1.27722 1.28490 1.29896 1.31108 1.32507 1.33088 1.35605 1.36468 1.37450 1.39316 1.40395 1.41829 1.42381 1.42945 1.43461 1.45864 1.46686 1.48430 1.50013 1.50408 1.54281 1.56558 1.58956 1.59716 1.59853 1.62979 1.64215 1.65569 1.68880 1.69584 1.70194 1.72671 1.73563 1.78546 1.82086 1.83272 1.85252 1.92894 1.94765 1.98440 1.99003 2.00278 2.00816 2.01205 2.04559 2.09278 2.13201 2.17080 2.18710 2.20393 2.23052 2.25917 2.28738 2.35197 2.36172 2.38771 2.43278 2.43597 2.55686 2.59097 2.63425 2.64580 2.65487 2.68497 2.70197 2.71486 2.74732 2.75267 2.78598 2.81068 2.87894 3.08796 3.11148 3.11315 3.12332 3.14140 3.15040 3.15795 3.20129 3.21173 3.25195 3.25350 3.27996 3.28618 3.29190 3.31467 3.32070 3.44163 3.47653 3.50807 3.65713 3.67921 3.68885 3.76834 3.77477 3.79861 3.80338 3.81173 3.82266 3.82583 3.84300 3.85064 3.86747 3.87739 3.88211 3.90027 3.90665 3.91694 3.94297 3.95683 4.08316 4.20434 4.22516 4.35585 4.64284 4.65289 4.95049 4.95664 4.98169 5.01006 5.10557 5.15561 5.26185 5.33449 5.36068 5.38386 5.52848 5.59358 5.60195 5.61134 5.62279 5.64891 5.71523 5.76482 6.29126 6.36792 6.38835 6.41982 6.46832 6.51071 6.58897 6.60442 6.63128 14.53398 49.83226 49.84062 49.87536 49.88162 49.90116 49.93777 66.82442 66.82892 66.84576 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 1.037411 -0.469989 -0.475442 -0.466735 -0.781622 0.360040 0.554915 0.347428 0.343488 0.327774 -0.575462 0.364912 -0.532334 0.506049 0.530607 0.490687 -0.662348 0.353421 -0.665175 0.358534 -0.630612 0.345267 0.339186 1.00000 -5.4859 3.9686 -2.0601 7.0774 -19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172 20.9014 -4.7415 -16.1598 -7.0296 -14.4840 -8.3172 -47.0237 23.2558 -11.0712 -22.9423 -15.7279 -11.3801 -14.7250 3.6879 -2.6811 25.4411 -927.6309 -663.9948 -254.0750 -124.4742 -222.2439 -26.1953 -51.0424 -14.2676 -26.7606 -308.8902 -232.5546 -155.4677 -22.2012 -5.6197 -39.1309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF17 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0185732 RMSD=7.180e-09 Dipole=2.4811952,0.1567863,1.2539181 Quadrupole=13.0466653,-13.6284321,0.5817667,13.5046071,-3.3991728,-2.9271566 PG=C01 [X(B1F3H13O6)] 0 -0.0823790615 -0.4680886559 -1.1407295757 0 -1.2943149366 -0.9871458153 -1.6580667232 0 -0.2400907779 0.9347871814 -0.9630837939 0 0.1654075269 -1.0571310934 0.1422026243 0 1.0506999561 -0.7857197079 -1.982799577 0 -1.0299194291 -0.7968537931 1.5071326655 0 2.3044591883 -0.2961025694 -1.4548693906 0 2.8082173599 0.0377031586 2.0823660064 0 -4.0090697459 -1.5003562784 0.1992568402 0 -0.151482721 2.2220867207 2.0473468763 0 3.1771904768 0.0296050703 -0.9598026768 0 3.4894788355 0.8478374158 -1.3781464494 0 -1.7836009436 -0.3079952031 1.9011787685 0 -2.5568543413 -0.4517762021 1.2229652115 0 2.8963480146 0.2417796695 0.0107095843 0 -1.4927687231 0.6847517098 1.8360228161 0 -3.5034464265 -0.6847840436 0.0798009343 0 -2.8908779075 -0.8605520002 -0.6570875647 0 2.2929961241 0.4692134185 1.3870271014 0 1.4649912275 -0.0339844533 1.327712745 0 -0.9396060596 2.0534338874 1.5123367397 0 -0.6053213656 1.8778807395 0.6143159142 0 0.9298477256 -0.4872178107 -2.8937879301 Gaussian 16 29-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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; 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/ CONF17 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 46 705.8476686381 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) -0.0235403417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416279 0.000000 1.422846 2.299612 0.000000 1.433277 2.318762 2.313833 0.000000 1.447011 2.375946 2.380358 2.317982 0.000000 2.831447 3.181918 3.118394 1.832917 4.063093 0.000000 2.413558 3.670151 2.869090 2.775850 1.445803 4.488016 0.000000 4.358867 5.645522 4.401330 3.456492 4.504716 3.969719 3.588486 0.000000 4.275516 3.329103 4.635317 4.198329 5.556379 3.328782 6.636792 7.237895 0.000000 4.172008 5.033421 3.275314 3.805688 5.170515 3.190217 4.963713 3.678666 5.670361 0.000000 3.302306 4.638504 3.535135 3.386185 2.496646 4.946572 1.054911 3.064473 7.438181 4.992994 0.000000 3.813948 5.131296 3.753602 4.121870 2.996958 5.608458 1.648865 3.618782 8.014390 5.184512 0.970587 0.000000 3.488982 3.656347 3.482949 2.730171 4.831850 0.980964 5.289181 4.608376 3.044828 3.014380 5.736605 6.316272 0.000000 3.422038 3.190763 3.474012 2.990855 4.837654 1.591025 5.552243 5.455470 2.063111 3.689846 6.154305 6.709167 1.038541 0.000000 3.271474 4.675118 3.356454 3.026961 2.904522 4.328235 1.669602 2.083549 7.124281 4.166387 1.032368 1.627277 5.077209 5.629209 0.000000 3.489885 3.878568 3.076803 2.941552 4.818187 1.586680 5.119667 4.356356 3.712879 2.051123 5.482187 5.931296 1.036521 1.673264 4.774132 0.000000 3.638730 2.826989 3.789474 3.688228 5.000476 2.858001 6.019805 6.661033 0.966997 4.853534 6.798679 7.305857 2.533230 1.502383 6.466890 3.000461 0.000000 2.876735 1.888650 3.216139 3.165184 4.159224 2.855008 5.286453 6.386795 1.546942 4.931624 6.140478 6.644356 2.841849 1.952759 5.929003 3.249350 0.974238 0.000000 3.593118 4.925686 3.486590 2.899301 3.804456 3.557966 2.943164 0.967032 6.708654 3.079621 2.546108 3.036628 4.181752 4.939250 1.519872 3.818386 6.053040 5.728807 0.000000 2.945507 4.175783 3.015555 2.034989 3.419976 2.615099 2.918249 1.542367 5.778322 2.867180 2.858041 3.492540 3.310181 4.044844 1.964517 3.085985 5.163932 4.857596 0.970731 0.000000 3.759212 4.407085 2.805067 3.574064 4.923219 2.851723 4.984836 4.293517 4.875983 0.967377 5.211081 5.424495 2.537690 2.995881 4.500169 1.511308 4.015380 4.123733 3.602107 3.189591 0.000000 2.976109 3.721130 1.873769 3.071027 4.072123 2.851598 4.180258 4.146525 4.813550 1.542085 4.494593 4.668863 2.796858 3.099393 3.911886 1.924497 3.905392 3.786720 3.313860 2.906950 0.974170 0.000000 2.024397 2.593036 2.668047 3.182202 0.966234 4.827490 1.999142 5.344710 5.914920 5.737980 3.009644 3.260560 5.512407 5.394998 3.582550 5.441846 5.341850 4.442989 4.593290 4.279354 5.418829 4.500803 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:-.2165,-1.1087,.101;.8863,-1.9966,.0647;-.1137,-.321,1.2814;-.1447,-.2319,-1.0305;-1.4816,-1.8066,.0212;1.2972,.8828,-1.2254;-2.621,-.9166,.0203;-2.3725,2.3918,-1.3473;3.964,-1.0623,-.7945;.3655,2.911,1.054;-3.3858,-.1934,-.0507;-3.8321,-.122,.8082;2.0854,1.3332,-.8536;2.7022,.5525,-.556;-2.9169,.7035,-.2543;1.7249,1.7897,.0043;3.3937,-.7016,-.1018;2.6494,-1.3252,-.0225;-2.0474,1.9079,-.5757;-1.2212,1.4869,-.863;1.0292,2.2406,1.2679;.5215,1.4324,1.463;-1.5787,-2.4766,.7105; 1.1067249 0.6723646 0.5051757 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018573207823 -784.018573207820 0.000000000004 -784.018573208 2 7.814114395825e+02 -3.255717473566e+03 9.844530296716e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1403.500S Thu Jun 29 15:05:56 2023 -24.66341 -24.65598 -24.65359 -19.19774 -19.19646 -19.15522 -19.15279 -19.15223 -19.13981 -6.87052 -1.21251 -1.17158 -1.16550 -1.10070 -1.09873 -1.04224 -1.04126 -1.03651 -1.02570 -0.59976 -0.59685 -0.58528 -0.58490 -0.57864 -0.55836 -0.55713 -0.55545 -0.53959 -0.51209 -0.51071 -0.45401 -0.45026 -0.44098 -0.43731 -0.42805 -0.41679 -0.41445 -0.41008 -0.40197 -0.39999 -0.38424 -0.37713 -0.35523 -0.35279 -0.34681 -0.33982 -0.01154 0.01389 0.01662 0.03189 0.05828 0.07005 0.08424 0.08808 0.10122 0.11360 0.12146 0.13473 0.14221 0.14629 0.14782 0.14916 0.15611 0.16253 0.16440 0.17214 0.17936 0.18522 0.19136 0.20406 0.21257 0.21795 0.22063 0.22969 0.23209 0.24070 0.24676 0.25025 0.25987 0.26676 0.26749 0.27240 0.27553 0.28572 0.29351 0.30196 0.30994 0.32182 0.33213 0.33863 0.34828 0.35789 0.36950 0.38432 0.40386 0.41014 0.41548 0.43731 0.46011 0.47077 0.48056 0.48550 0.49532 0.49959 0.50722 0.51120 0.52145 0.53448 0.53861 0.54765 0.55714 0.56913 0.58627 0.60812 0.62581 0.63341 0.65456 0.67141 0.67277 0.76855 0.89078 0.91556 0.92633 0.93651 0.93959 0.95037 0.96515 0.97831 0.99364 1.00926 1.01314 1.02523 1.02936 1.03800 1.06195 1.08035 1.08290 1.08669 1.10754 1.15197 1.18514 1.20294 1.20616 1.22537 1.25239 1.27722 1.28490 1.29896 1.31108 1.32507 1.33088 1.35605 1.36468 1.37450 1.39316 1.40395 1.41829 1.42381 1.42945 1.43461 1.45864 1.46686 1.48430 1.50013 1.50408 1.54281 1.56558 1.58956 1.59716 1.59853 1.62979 1.64215 1.65569 1.68880 1.69584 1.70194 1.72671 1.73563 1.78546 1.82086 1.83272 1.85252 1.92894 1.94765 1.98440 1.99003 2.00278 2.00816 2.01205 2.04559 2.09278 2.13201 2.17080 2.18710 2.20393 2.23052 2.25917 2.28738 2.35197 2.36172 2.38771 2.43278 2.43597 2.55686 2.59097 2.63425 2.64580 2.65487 2.68497 2.70197 2.71486 2.74732 2.75267 2.78598 2.81068 2.87894 3.08796 3.11148 3.11315 3.12332 3.14140 3.15040 3.15795 3.20129 3.21173 3.25195 3.25350 3.27996 3.28618 3.29190 3.31467 3.32070 3.44163 3.47653 3.50807 3.65713 3.67921 3.68885 3.76834 3.77477 3.79861 3.80338 3.81173 3.82266 3.82583 3.84300 3.85064 3.86747 3.87739 3.88211 3.90027 3.90665 3.91694 3.94297 3.95683 4.08316 4.20434 4.22516 4.35585 4.64284 4.65289 4.95049 4.95664 4.98169 5.01006 5.10557 5.15561 5.26185 5.33449 5.36068 5.38386 5.52848 5.59358 5.60195 5.61134 5.62279 5.64891 5.71523 5.76482 6.29126 6.36792 6.38835 6.41982 6.46832 6.51071 6.58897 6.60442 6.63128 14.53398 49.83226 49.84062 49.87536 49.88162 49.90116 49.93777 66.82442 66.82892 66.84576 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 1.037411 -0.469989 -0.475442 -0.466735 -0.781622 0.360040 0.554915 0.347428 0.343488 0.327774 -0.575462 0.364912 -0.532334 0.506049 0.530607 0.490687 -0.662348 0.353421 -0.665175 0.358534 -0.630612 0.345267 0.339186 1.00000 -5.4859 3.9686 -2.0601 7.0774 -19.8938 -45.5367 -56.9550 -7.0296 -14.4840 -8.3172 20.9014 -4.7415 -16.1598 -7.0296 -14.4840 -8.3172 -47.0237 23.2558 -11.0712 -22.9423 -15.7279 -11.3801 -14.7250 3.6879 -2.6811 25.4411 -927.6309 -663.9948 -254.0750 -124.4742 -222.2439 -26.1953 -51.0424 -14.2676 -26.7606 -308.8902 -232.5546 -155.4677 -22.2012 -5.6197 -39.1309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF17 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0185732 RMSD=7.180e-09 Dipole=2.4811952,0.1567863,1.2539181 Quadrupole=13.0466653,-13.6284321,0.5817667,13.5046071,-3.3991728,-2.9271566 PG=C01 [X(B1F3H13O6)] 0 -0.0823790615 -0.4680886559 -1.1407295757 0 -1.2943149366 -0.9871458153 -1.6580667232 0 -0.2400907779 0.9347871814 -0.9630837939 0 0.1654075269 -1.0571310934 0.1422026243 0 1.0506999561 -0.7857197079 -1.982799577 0 -1.0299194291 -0.7968537931 1.5071326655 0 2.3044591883 -0.2961025694 -1.4548693906 0 2.8082173599 0.0377031586 2.0823660064 0 -4.0090697459 -1.5003562784 0.1992568402 0 -0.151482721 2.2220867207 2.0473468763 0 3.1771904768 0.0296050703 -0.9598026768 0 3.4894788355 0.8478374158 -1.3781464494 0 -1.7836009436 -0.3079952031 1.9011787685 0 -2.5568543413 -0.4517762021 1.2229652115 0 2.8963480146 0.2417796695 0.0107095843 0 -1.4927687231 0.6847517098 1.8360228161 0 -3.5034464265 -0.6847840436 0.0798009343 0 -2.8908779075 -0.8605520002 -0.6570875647 0 2.2929961241 0.4692134185 1.3870271014 0 1.4649912275 -0.0339844533 1.327712745 0 -0.9396060596 2.0534338874 1.5123367397 0 -0.6053213656 1.8778807395 0.6143159142 0 0.9298477256 -0.4872178107 -2.8937879301 Gaussian 16 29-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:-.0824,-.4681,-1.1407;-1.2943,-.9871,-1.6581;-.2401,.9348,-.9631;.1654,-1.0571,.1422;1.0507,-.7857,-1.9828;-1.0299,-.7969,1.5071;2.3045,-.2961,-1.4549;2.8082,.0377,2.0824;-4.0091,-1.5004,.1993;-.1515,2.2221,2.0473;3.1772,.0296,-.9598;3.4895,.8478,-1.3781;-1.7836,-.308,1.9012;-2.5569,-.4518,1.223;2.8963,.2418,.0107;-1.4928,.6848,1.836;-3.5034,-.6848,.0798;-2.8909,-.8606,-.6571;2.293,.4692,1.387;1.465,-.034,1.3277;-.9396,2.0534,1.5123;-.6053,1.8779,.6143;.9298,-.4872,-2.8938; 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/ CONF17 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 46 705.8476686381 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) -0.0235403417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416279 0.000000 1.422846 2.299612 0.000000 1.433277 2.318762 2.313833 0.000000 1.447011 2.375946 2.380358 2.317982 0.000000 2.831447 3.181918 3.118394 1.832917 4.063093 0.000000 2.413558 3.670151 2.869090 2.775850 1.445803 4.488016 0.000000 4.358867 5.645522 4.401330 3.456492 4.504716 3.969719 3.588486 0.000000 4.275516 3.329103 4.635317 4.198329 5.556379 3.328782 6.636792 7.237895 0.000000 4.172008 5.033421 3.275314 3.805688 5.170515 3.190217 4.963713 3.678666 5.670361 0.000000 3.302306 4.638504 3.535135 3.386185 2.496646 4.946572 1.054911 3.064473 7.438181 4.992994 0.000000 3.813948 5.131296 3.753602 4.121870 2.996958 5.608458 1.648865 3.618782 8.014390 5.184512 0.970587 0.000000 3.488982 3.656347 3.482949 2.730171 4.831850 0.980964 5.289181 4.608376 3.044828 3.014380 5.736605 6.316272 0.000000 3.422038 3.190763 3.474012 2.990855 4.837654 1.591025 5.552243 5.455470 2.063111 3.689846 6.154305 6.709167 1.038541 0.000000 3.271474 4.675118 3.356454 3.026961 2.904522 4.328235 1.669602 2.083549 7.124281 4.166387 1.032368 1.627277 5.077209 5.629209 0.000000 3.489885 3.878568 3.076803 2.941552 4.818187 1.586680 5.119667 4.356356 3.712879 2.051123 5.482187 5.931296 1.036521 1.673264 4.774132 0.000000 3.638730 2.826989 3.789474 3.688228 5.000476 2.858001 6.019805 6.661033 0.966997 4.853534 6.798679 7.305857 2.533230 1.502383 6.466890 3.000461 0.000000 2.876735 1.888650 3.216139 3.165184 4.159224 2.855008 5.286453 6.386795 1.546942 4.931624 6.140478 6.644356 2.841849 1.952759 5.929003 3.249350 0.974238 0.000000 3.593118 4.925686 3.486590 2.899301 3.804456 3.557966 2.943164 0.967032 6.708654 3.079621 2.546108 3.036628 4.181752 4.939250 1.519872 3.818386 6.053040 5.728807 0.000000 2.945507 4.175783 3.015555 2.034989 3.419976 2.615099 2.918249 1.542367 5.778322 2.867180 2.858041 3.492540 3.310181 4.044844 1.964517 3.085985 5.163932 4.857596 0.970731 0.000000 3.759212 4.407085 2.805067 3.574064 4.923219 2.851723 4.984836 4.293517 4.875983 0.967377 5.211081 5.424495 2.537690 2.995881 4.500169 1.511308 4.015380 4.123733 3.602107 3.189591 0.000000 2.976109 3.721130 1.873769 3.071027 4.072123 2.851598 4.180258 4.146525 4.813550 1.542085 4.494593 4.668863 2.796858 3.099393 3.911886 1.924497 3.905392 3.786720 3.313860 2.906950 0.974170 0.000000 2.024397 2.593036 2.668047 3.182202 0.966234 4.827490 1.999142 5.344710 5.914920 5.737980 3.009644 3.260560 5.512407 5.394998 3.582550 5.441846 5.341850 4.442989 4.593290 4.279354 5.418829 4.500803 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:-.2165,-1.1087,.101;.8863,-1.9966,.0647;-.1137,-.321,1.2814;-.1447,-.2319,-1.0305;-1.4816,-1.8066,.0212;1.2972,.8828,-1.2254;-2.621,-.9166,.0203;-2.3725,2.3918,-1.3473;3.964,-1.0623,-.7945;.3655,2.911,1.054;-3.3858,-.1934,-.0507;-3.8321,-.122,.8082;2.0854,1.3332,-.8536;2.7022,.5525,-.556;-2.9169,.7035,-.2543;1.7249,1.7897,.0043;3.3937,-.7016,-.1018;2.6494,-1.3252,-.0225;-2.0474,1.9079,-.5757;-1.2212,1.4869,-.863;1.0292,2.2406,1.2679;.5215,1.4324,1.463;-1.5787,-2.4766,.7105; 1.1067249 0.6723646 0.5051757 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.73D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023428506739 -784.057040540005 -0.033612033266 -784.057189584552 -0.000149044547 -784.057338585647 -0.000149001095 -784.057346087155 -0.000007501508 -784.057346864902 -0.000000777747 -784.057346884721 -0.000000019819 -784.057346892262 -0.000000007540 -784.057346892295 -0.000000000034 -784.057346892 9 7.812961310271e+02 -3.255959744694e+03 9.847718356702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1382.200S Thu Jun 29 15:08:49 2023 -24.66142 -24.65414 -24.65157 -19.19716 -19.19586 -19.15494 -19.15249 -19.15192 -19.13807 -6.86039 -1.20875 -1.16861 -1.16250 -1.09944 -1.09758 -1.04103 -1.04005 -1.03524 -1.02310 -0.59747 -0.59488 -0.58407 -0.58364 -0.57686 -0.55697 -0.55573 -0.55385 -0.53662 -0.50916 -0.50774 -0.45370 -0.44932 -0.43994 -0.43666 -0.42702 -0.41649 -0.41412 -0.40977 -0.40122 -0.39938 -0.38342 -0.37603 -0.35541 -0.35299 -0.34691 -0.33927 -0.01221 0.01356 0.01577 0.03110 0.05647 0.06841 0.08187 0.08568 0.09926 0.11106 0.11971 0.13211 0.14013 0.14345 0.14363 0.14671 0.15420 0.15972 0.16200 0.16902 0.17490 0.18025 0.18599 0.19779 0.20759 0.21349 0.21450 0.22011 0.22659 0.22955 0.23745 0.24627 0.25385 0.25619 0.26315 0.26454 0.27062 0.28000 0.28314 0.28935 0.30291 0.30894 0.32123 0.33011 0.33479 0.34552 0.34592 0.37035 0.37660 0.38977 0.39819 0.39977 0.42175 0.43452 0.44929 0.45668 0.47185 0.47601 0.48763 0.48977 0.49614 0.49945 0.50625 0.51370 0.52122 0.52784 0.53745 0.54556 0.55069 0.56096 0.57824 0.59269 0.59803 0.61542 0.62825 0.63221 0.64285 0.65762 0.66728 0.67269 0.67417 0.69936 0.72059 0.73498 0.74607 0.76086 0.77307 0.78476 0.79368 0.80628 0.80964 0.82189 0.82646 0.83346 0.84907 0.85856 0.86672 0.88165 0.88528 0.90259 0.91520 0.93498 0.94319 0.95042 0.95932 0.96968 0.98562 0.98996 1.00479 1.00727 1.02612 1.02870 1.03182 1.04254 1.06249 1.06650 1.07592 1.08834 1.09604 1.10742 1.10999 1.12236 1.13460 1.14134 1.15871 1.16315 1.17528 1.18370 1.19020 1.19690 1.21400 1.21784 1.23710 1.24179 1.25031 1.27004 1.27764 1.29044 1.29632 1.30818 1.32260 1.32853 1.33612 1.33995 1.35179 1.36574 1.38436 1.38846 1.39134 1.41273 1.41586 1.43203 1.43809 1.46030 1.47381 1.47784 1.48598 1.50050 1.51960 1.52535 1.53526 1.54288 1.54823 1.56470 1.57599 1.58413 1.60618 1.61082 1.61793 1.63401 1.64624 1.66271 1.67016 1.68091 1.70688 1.71187 1.74249 1.75897 1.77284 1.77767 1.80090 1.80628 1.81774 1.83417 1.86067 1.89703 1.94422 1.95967 1.96844 1.98572 2.00106 2.04525 2.08683 2.09304 2.17404 2.21059 2.23237 2.24707 2.25879 2.28274 2.29132 2.31868 2.33287 2.37048 2.49079 2.56631 2.59030 2.64630 2.69504 2.72018 2.73353 2.73761 2.75060 2.75737 2.78711 2.78866 2.79428 2.82714 2.85746 2.89632 2.91321 2.95972 2.99334 3.01679 3.06233 3.11679 3.14403 3.15743 3.17170 3.19493 3.22900 3.23309 3.26866 3.28317 3.30434 3.31035 3.33384 3.35054 3.36334 3.36911 3.39075 3.39951 3.41917 3.42511 3.42809 3.45671 3.46411 3.46829 3.48749 3.49826 3.52442 3.53029 3.55021 3.57388 3.63527 3.71239 3.72091 3.73870 3.76391 3.78290 3.84830 3.87394 3.90430 4.00028 4.00847 4.02327 4.07007 4.08490 4.09152 4.09657 4.12301 4.12907 4.14228 4.14591 4.20334 4.22971 4.27409 4.27909 4.30075 4.31339 4.33050 4.34854 4.38254 4.53765 4.57292 4.57908 4.60275 4.63899 4.64925 4.67181 4.68953 4.71080 4.71379 4.73897 4.75985 4.77180 4.77971 4.79739 4.83564 4.83859 4.84571 4.87382 4.89398 4.90099 4.92515 4.94645 4.95416 4.95760 5.00870 5.01266 5.03945 5.05106 5.06863 5.07772 5.09242 5.09471 5.10473 5.12163 5.13041 5.16007 5.16543 5.17428 5.19513 5.20438 5.23842 5.25409 5.26349 5.26972 5.28060 5.29002 5.29314 5.29992 5.35155 5.36186 5.39773 5.40790 5.41115 5.42176 5.43628 5.44085 5.47919 5.49030 5.52916 5.55279 5.57216 5.58831 5.59465 5.60936 5.62939 5.63877 5.64260 5.68496 5.71472 5.73363 5.73450 5.74228 5.78210 5.80557 5.85041 5.90926 5.92915 5.94365 6.15750 6.40401 6.47609 6.50563 6.51463 6.57583 6.59413 6.64284 6.64648 6.65080 6.66435 6.67735 6.69033 6.69336 6.70283 6.72179 6.74284 6.78264 6.78972 6.81066 6.84822 6.86777 6.92232 6.95299 6.97454 6.98651 6.99268 7.01977 7.03005 7.05533 7.06657 7.08084 7.10519 7.13002 7.16246 7.21156 7.32248 7.35434 7.37905 7.43820 7.46894 7.66526 8.04324 8.07109 14.35514 14.36507 14.37310 14.38450 14.38892 14.39226 14.39484 14.39681 14.40639 14.41246 14.41948 14.43218 14.44172 14.44863 14.45675 14.46453 14.48103 14.53025 14.65707 14.66212 14.66570 14.66903 14.80940 14.81868 14.90921 14.94859 14.96899 15.04534 15.05163 15.05704 16.02295 19.34004 19.35205 19.36098 19.38005 19.39283 19.39588 19.42902 19.44042 19.49621 19.51667 19.55014 19.55263 19.59279 19.61926 19.63492 49.95489 49.95907 50.01380 50.02562 50.04470 50.16020 66.98183 67.05704 67.06925 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 1.283105 -0.455296 -0.482111 -0.456097 -1.074977 0.353398 0.712077 0.309400 0.306686 0.294531 -0.695836 0.314760 -0.641197 0.620765 0.652516 0.597116 -0.724897 0.402727 -0.715582 0.391908 -0.690188 0.391956 0.305238 1.00000 -5.3572 4.0677 -2.0005 7.0177 -18.8881 -45.0265 -56.5124 -6.5594 -13.9869 -8.0447 21.2542 -4.8841 -16.3701 -6.5594 -13.9869 -8.0447 -45.9325 24.1811 -10.7957 -22.4075 -14.1522 -11.0339 -14.0970 3.8481 -2.3439 24.9184 -909.7359 -659.7574 -252.7141 -119.9504 -216.0196 -24.3343 -49.1471 -13.5885 -26.2257 -306.5646 -230.4053 -154.3164 -21.4776 -4.9103 -37.2402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF17 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0573469 RMSD=6.889e-09 Dipole=2.4344671,0.1925105,1.2881726 Quadrupole=13.2818858,-13.6665614,0.3846756,13.0711036,-3.6568083,-2.7035728 PG=C01 [X(B1F3H13O6)] 0 -0.0823790615 -0.4680886559 -1.1407295757 0 -1.2943149366 -0.9871458153 -1.6580667232 0 -0.2400907779 0.9347871814 -0.9630837939 0 0.1654075269 -1.0571310934 0.1422026243 0 1.0506999561 -0.7857197079 -1.982799577 0 -1.0299194291 -0.7968537931 1.5071326655 0 2.3044591883 -0.2961025694 -1.4548693906 0 2.8082173599 0.0377031586 2.0823660064 0 -4.0090697459 -1.5003562784 0.1992568402 0 -0.151482721 2.2220867207 2.0473468763 0 3.1771904768 0.0296050703 -0.9598026768 0 3.4894788355 0.8478374158 -1.3781464494 0 -1.7836009436 -0.3079952031 1.9011787685 0 -2.5568543413 -0.4517762021 1.2229652115 0 2.8963480146 0.2417796695 0.0107095843 0 -1.4927687231 0.6847517098 1.8360228161 0 -3.5034464265 -0.6847840436 0.0798009343 0 -2.8908779075 -0.8605520002 -0.6570875647 0 2.2929961241 0.4692134185 1.3870271014 0 1.4649912275 -0.0339844533 1.327712745 0 -0.9396060596 2.0534338874 1.5123367397 0 -0.6053213656 1.8778807395 0.6143159142 0 0.9298477256 -0.4872178107 -2.8937879301