Gaussian 16 GINC-CIBELES2-096 LAMSABHI Optimization basicity/ CONF61 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7792,1.4007,-1.7417;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8907,-.2308;-1.6541,2.055,.7876;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8869;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141948/Gau-2832.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141948/" 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/ CONF61 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 1.3982 1.3978 1.4202 1.4637 1.7644 1.3932 0.965 0.9828 1.0677 0.965 0.9651 0.9653 0.9701 1.0411 1.0432 1.0448 1.4667 1.4671 1.4599 0.9662 0.9655 0.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 109.1492 109.1138 112.2353 109.1069 111.0228 106.1218 119.1258 121.1851 113.0165 108.9448 162.5977 107.9429 109.0283 107.5835 105.0237 105.7848 107.7958 108.0146 104.54 105.7125 108.6595 104.6937 106.8357 108.8566 104.6992 105.427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 180.3363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8699 178.4957 176.9346 180.6158 178.6883 178.7113 179.286 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 -70.0712 49.1026 168.7939 -73.9283 58.0958 163.6079 -64.368 45.1758 177.1999 16.3083 -133.8156 -17.3242 92.2655 -151.2431 45.8693 -68.0039 -123.8153 -11.2145 -6.8371 105.7637 -131.6227 -20.5824 -20.0727 90.9676 -80.8971 30.6291 168.0271 -80.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 668.1281894958 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= 1.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 55 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00127 0.00211 0.00318 0.00444 0.00645 0.00859 0.01708 0.01911 0.02985 0.03077 0.03468 0.03521 0.04081 0.04286 0.04665 0.04750 0.05170 0.05546 0.05934 0.06315 0.06464 0.07093 0.08064 0.09190 0.09568 0.10237 0.10865 0.11587 0.11788 0.12602 0.12869 0.13966 0.14747 0.15131 0.15572 0.15744 0.16195 0.16454 0.16814 0.19600 0.20961 0.27517 0.31654 0.33878 0.36995 0.40414 0.41600 0.42495 0.42885 0.45308 0.47156 0.52743 0.53279 0.54402 0.54440 0.54477 0.54581 0.55414 0.55724 0.57885 0.77372 1.17121 -4.12568955e-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 2.69091 2.67911 2.70227 2.73595 3.63941 2.72244 1.82561 1.84921 1.99490 1.82721 1.82713 1.82719 1.83471 1.95408 1.96892 1.96244 2.81635 2.86000 2.83191 1.84210 1.83669 1.84058 1.88811 1.88906 1.95670 1.90213 1.94881 1.87761 2.12311 2.03283 1.96525 1.94211 2.54080 1.89568 1.84489 1.89303 1.82190 1.82645 1.86051 1.94778 1.84355 1.77101 1.95319 1.84507 1.76352 1.95352 1.84553 1.76688 3.03789 3.00416 2.98485 3.00473 3.12550 3.09945 3.10605 3.10046 -1.06652 0.98312 3.09891 -1.19287 1.08071 2.96833 -1.04127 0.88203 -3.12757 -0.00553 -2.25718 -0.24571 1.75012 -2.52159 0.95740 -0.99443 -2.21027 -0.26409 -0.19834 1.74785 -2.59491 -0.65428 -0.69897 1.24166 -1.34122 0.60173 3.05292 -1.28732 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00007 0.00000 -0.00003 -0.00000 0.00008 0.00033 -0.00001 0.00000 -0.00012 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00011 0.00005 0.00028 -0.00018 -0.00014 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00008 0.00005 0.00010 0.00000 0.00013 -0.00021 -0.00004 0.00005 0.00001 0.00012 0.00003 0.00011 0.00004 -0.00001 -0.00003 -0.00013 -0.00001 -0.00017 -0.00004 0.00001 -0.00006 0.00000 0.00008 -0.00000 -0.00007 -0.00007 -0.00005 0.00002 -0.00006 -0.00026 -0.00029 -0.00026 -0.00062 -0.00033 -0.00058 -0.00029 -0.00059 -0.00030 0.00041 0.00022 0.00026 0.00003 0.00007 -0.00032 -0.00051 0.00083 0.00065 0.00081 0.00062 -0.00015 -0.00013 -0.00002 -0.00000 0.00023 0.00018 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00026 0.00012 0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00006 0.00000 -0.00010 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00004 -0.00016 0.00021 0.00003 -0.00011 -0.00000 -0.00004 -0.00006 -0.00009 -0.00003 0.00000 0.00002 0.00000 -0.00000 0.00009 0.00003 0.00001 -0.00015 -0.00001 -0.00011 0.00012 0.00008 -0.00001 0.00005 -0.00002 0.00004 -0.00012 -0.00010 -0.00011 0.00011 -0.00012 0.00012 -0.00011 0.00011 -0.00012 0.00044 -0.00010 -0.00014 0.00007 0.00003 -0.00019 -0.00005 -0.00008 -0.00002 -0.00007 -0.00001 0.00018 0.00016 0.00004 0.00003 -0.00014 -0.00019 -0.00007 -0.00012 0.00008 0.00003 -0.00004 -0.00001 -0.00018 0.00046 -0.00000 0.00001 -0.00016 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00012 0.00009 0.00033 -0.00018 -0.00025 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00000 0.00006 0.00004 0.00013 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00008 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00012 -0.00002 -0.00009 -0.00001 0.00001 -0.00021 -0.00000 -0.00003 0.00012 0.00001 -0.00008 -0.00000 -0.00001 -0.00002 -0.00038 -0.00039 -0.00037 -0.00051 -0.00045 -0.00046 -0.00040 -0.00048 -0.00042 0.00085 0.00012 0.00012 0.00011 0.00010 -0.00051 -0.00056 0.00075 0.00063 0.00073 0.00061 0.00003 0.00002 0.00003 0.00002 0.00009 -0.00001 -0.00000 -0.00010 2.69099 2.67915 2.70223 2.73593 3.63924 2.72290 1.82561 1.84922 1.99474 1.82722 1.82713 1.82720 1.83471 1.95415 1.96880 1.96253 2.81669 2.85982 2.83167 1.84209 1.83671 1.84060 1.88810 1.88908 1.95665 1.90211 1.94881 1.87767 2.12315 2.03296 1.96522 1.94208 2.54080 1.89567 1.84484 1.89303 1.82199 1.82642 1.86054 1.94780 1.84355 1.77101 1.95307 1.84505 1.76343 1.95350 1.84555 1.76667 3.03789 3.00413 2.98497 3.00474 3.12542 3.09945 3.10604 3.10044 -1.06689 0.98273 3.09854 -1.19338 1.08026 2.96787 -1.04167 0.88155 -3.12799 -0.00468 -2.25706 -0.24559 1.75023 -2.52149 0.95689 -0.99499 -2.20952 -0.26346 -0.19761 1.74846 -2.59488 -0.65426 -0.69894 1.24168 -1.34113 0.60172 3.05291 -1.28742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001327 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.044192e-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 1.424 1.4177 1.43 1.4478 1.9259 1.4407 0.9661 0.9786 1.0557 0.9669 0.9669 0.9669 0.9709 1.0341 1.0419 1.0385 1.4903 1.5134 1.4986 0.9748 0.9719 0.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.1806 108.2354 112.1106 108.9839 111.6586 107.5793 121.645 116.4723 112.6004 111.2748 145.5772 108.6146 105.7045 108.4624 104.3874 104.6476 106.5995 111.5998 105.6276 101.4716 111.9095 105.7146 101.0421 111.9282 105.7413 101.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 174.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1257 171.0195 172.1584 179.0781 177.5855 177.9635 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 -61.1069 56.3286 177.5545 -68.3467 61.9202 170.0725 -59.6605 50.5364 -179.1967 -0.3169 -129.3271 -14.0781 100.2746 -144.4763 54.8549 -56.9769 -126.6394 -15.1311 -11.3639 100.1444 -148.6774 -37.4876 -40.0479 71.1419 -76.8461 34.4765 174.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201460494 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:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7791,1.4007,-1.7418;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8908,-.2308;-1.6541,2.055,.7877;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8868;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; 0.000000 1.398171 0.000000 1.397832 2.278382 0.000000 1.420155 2.296102 2.295729 0.000000 1.463693 2.376156 2.358875 2.305136 0.000000 2.751199 3.197282 2.990459 1.764386 3.976914 0.000000 2.488993 3.099695 3.650244 2.764559 1.393166 4.517760 0.000000 4.910304 5.310622 6.133879 4.006763 4.651489 4.983814 3.590199 0.000000 4.544695 3.818451 4.575744 4.488944 5.955796 3.482789 6.637281 7.449937 0.000000 4.644767 5.320773 3.719211 4.349844 5.768122 3.299613 6.795360 7.945086 4.805358 0.000000 3.457216 3.915083 4.681087 3.475602 2.460854 5.157870 1.067729 2.971964 7.306072 7.662262 0.000000 4.047365 4.713538 5.131781 3.991877 2.904835 5.671919 1.649069 3.141737 8.096774 7.978305 0.970135 0.000000 3.527150 3.770961 3.537968 2.718128 4.852019 0.982786 5.461404 5.809629 2.966066 2.969205 6.109852 6.648412 0.000000 3.607563 3.448157 3.741335 3.029552 5.007263 1.608004 5.597579 6.028814 1.989550 3.663866 6.232190 6.891764 1.043207 0.000000 3.592061 3.974430 4.896501 3.235104 2.971146 4.740946 1.717211 1.997363 6.965151 7.526715 1.041111 1.623367 5.670840 5.788723 0.000000 3.627970 3.993460 3.225348 3.098048 4.972216 1.617401 5.801674 6.590259 3.169528 1.993505 6.571493 7.061279 1.044752 1.687005 6.269004 0.000000 4.093066 3.402869 4.375395 3.842922 5.463113 2.885560 5.992862 6.532201 0.965098 4.869059 6.580720 7.373267 2.508217 1.466747 6.156281 3.005477 0.000000 3.483674 2.578341 3.925119 3.465867 4.780095 2.973790 5.295290 6.169493 1.527494 5.178841 5.895103 6.732846 2.897111 1.962790 5.554335 3.364469 0.966231 0.000000 4.201756 4.445894 5.499087 3.416137 4.030964 4.478218 3.017332 0.965026 6.687129 7.553093 2.507816 2.964473 5.309743 5.407776 1.467059 6.092205 5.781612 5.340311 0.000000 3.709568 4.014030 4.924835 2.705332 3.837247 3.564670 3.121215 1.528405 5.930535 6.679654 2.930469 3.423209 4.375980 4.523922 1.976058 5.182067 5.021557 4.674019 0.965452 0.000000 4.156079 4.627701 3.257157 3.995416 5.412814 2.907993 6.472303 7.755970 3.914380 0.965333 7.362235 7.783826 2.503712 2.983841 7.228240 1.459877 4.046985 4.332413 7.261679 6.394308 0.000000 3.561073 4.105367 2.467159 3.685765 4.740158 3.025016 5.909605 7.614569 4.113485 1.529024 6.864393 7.275984 2.895223 3.294376 6.855817 1.953020 4.231895 4.303686 7.077335 6.278496 0.965856 0.000000 2.044032 2.620318 2.641164 3.172920 0.964970 4.752939 1.935198 5.445952 6.330594 6.277831 2.920146 3.340589 5.563219 5.629934 3.617607 5.592316 5.936962 5.178897 4.795021 4.691095 5.875599 5.105677 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:.3011,-.9536,.3546;.1233,-.3803,1.6174;-.735,-1.8602,.1127;.2632,.0692,-.6299;1.6071,-1.6003,.2188;-1.2686,.8746,-.973;2.7725,-.85,.0782;3.4796,2.2883,-1.5157;-3.1166,1.6229,1.8827;-3.6829,-1.1117,-2.0278;3.6699,-.2832,-.038;4.1822,-.6792,-.7604;-2.194,1.1983,-.9041;-2.2874,1.5436,.0759;3.4238,.6876,-.3224;-2.7991,.3525,-1.0037;-2.32,1.9839,1.4746;-1.5927,1.5214,1.9115;3.0415,2.056,-.6878;2.1013,2.035,-.9058;-3.592,-.8697,-1.0978;-3.0397,-1.5643,-.7166;1.7565,-2.2907,.8763; 1.0816190 0.4827902 0.4181116 -24.65417 -24.64275 -24.64235 -19.18731 -19.18687 -19.16037 -19.16029 -19.16012 -19.13414 -6.85712 -1.20602 -1.16330 -1.15619 -1.09300 -1.09032 -1.05136 -1.04786 -1.04378 -1.01900 -0.59472 -0.58648 -0.58486 -0.58305 -0.57122 -0.55980 -0.55875 -0.55831 -0.53356 -0.50646 -0.50411 -0.45480 -0.44944 -0.43055 -0.42856 -0.42309 -0.42024 -0.41521 -0.40817 -0.39499 -0.39340 -0.37300 -0.36597 -0.35637 -0.35487 -0.35326 -0.33416 -0.01115 0.00885 0.01836 0.02457 0.06004 0.06398 0.07455 0.08869 0.10321 0.11396 0.12202 0.12622 0.13041 0.13863 0.14349 0.14559 0.15299 0.15959 0.16478 0.17107 0.17297 0.18141 0.18417 0.18773 0.19830 0.20264 0.21115 0.21685 0.22174 0.22904 0.23734 0.24710 0.25594 0.26300 0.26527 0.26923 0.27705 0.28185 0.29718 0.30430 0.31348 0.31531 0.32628 0.33603 0.34691 0.35058 0.35701 0.37511 0.38929 0.41044 0.41788 0.43013 0.43451 0.45106 0.46844 0.47669 0.48367 0.49623 0.50326 0.50837 0.52105 0.52191 0.53409 0.54043 0.55387 0.55818 0.59026 0.59281 0.61120 0.62304 0.64029 0.65698 0.67732 0.75589 0.89089 0.90343 0.91434 0.92604 0.93279 0.95085 0.96371 0.96655 0.97365 0.99625 1.00366 1.00962 1.01298 1.02996 1.03894 1.04500 1.05982 1.07216 1.10355 1.15039 1.15447 1.19750 1.20874 1.23097 1.23919 1.25895 1.28535 1.30879 1.32558 1.33153 1.34096 1.36108 1.36880 1.38256 1.39793 1.40465 1.41760 1.42819 1.44268 1.45170 1.45644 1.47036 1.47501 1.48625 1.49830 1.50269 1.54141 1.56288 1.58794 1.58908 1.62344 1.62855 1.63424 1.64168 1.67120 1.68900 1.72596 1.74812 1.81242 1.82195 1.83321 1.85674 1.91429 1.94774 1.95485 1.97648 1.97796 1.98869 2.02122 2.03254 2.03529 2.04026 2.07972 2.13362 2.18398 2.25489 2.26752 2.30882 2.31809 2.33199 2.35273 2.39763 2.44807 2.56238 2.57935 2.58429 2.59276 2.61623 2.61986 2.65227 2.66163 2.74721 2.76659 2.78788 2.81802 2.86454 3.08398 3.09124 3.13459 3.13839 3.15822 3.17442 3.18002 3.19457 3.24990 3.26303 3.26375 3.27776 3.28065 3.29087 3.29539 3.30127 3.46481 3.49708 3.52589 3.62548 3.64161 3.67398 3.77244 3.79303 3.80356 3.81184 3.81567 3.83094 3.83685 3.84773 3.86299 3.86984 3.87541 3.87935 3.88847 3.90368 3.91498 3.96274 3.97364 4.09980 4.23412 4.26271 4.38643 4.64720 4.66743 4.93174 4.93689 4.95720 5.01379 5.08818 5.15062 5.25987 5.31919 5.35977 5.39606 5.52766 5.57983 5.58417 5.58515 5.67696 5.67933 5.78967 5.85235 6.29531 6.31118 6.38306 6.41076 6.43056 6.47502 6.55305 6.57796 6.63800 14.55947 49.83957 49.84297 49.86938 49.88425 49.89491 49.92999 66.82573 66.83534 66.84414 1-A. 2.3553 1.2536 -5.1334 5.7855 -0.3946 -52.8485 -44.5950 0.9177 -12.5457 -2.2083 32.2181 -20.2358 -11.9823 0.9177 -12.5457 -2.2083 76.7887 -17.1493 -16.9718 22.5765 -9.9432 -68.7485 -18.2013 6.0349 -13.0402 -45.3616 -1275.9783 -718.4097 -289.3731 -11.4305 -231.5514 39.9186 -65.2254 -16.3407 17.2850 -342.2839 -176.6832 -136.1360 11.4501 -19.7430 45.2137 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:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; 0.000000 1.423967 0.000000 1.417726 2.301610 0.000000 1.429980 2.312335 2.318139 0.000000 1.447801 2.382390 2.370904 2.321971 0.000000 2.940017 3.271610 3.235329 1.925895 4.170817 0.000000 2.455840 3.007271 3.684539 2.765245 1.440655 4.628133 0.000000 4.375848 4.563077 5.634582 3.399110 4.481119 4.068351 3.577021 0.000000 4.232084 3.283634 4.343786 4.365259 5.557876 3.559843 6.131071 6.176618 0.000000 4.313008 4.968346 3.329669 4.105883 5.447786 3.328900 6.545414 7.160935 4.925456 0.000000 3.352991 3.705616 4.661838 3.380665 2.492958 5.107677 1.055654 3.075532 6.638103 7.368558 0.000000 3.974573 4.545103 5.181137 3.867002 2.974136 5.611385 1.646613 3.320987 7.483342 7.755924 0.970884 0.000000 3.546103 3.649952 3.590957 2.788517 4.896997 0.978560 5.461524 4.891007 3.047150 3.056012 5.973212 6.531565 0.000000 3.466717 3.159628 3.643552 2.987584 4.862190 1.596817 5.388394 4.935173 2.053508 3.696429 5.878311 6.560438 1.041906 0.000000 3.327201 3.567568 4.706545 2.999845 2.894494 4.489205 1.665719 2.077873 6.145102 7.102500 1.034056 1.627192 5.355543 5.262210 0.000000 3.495739 3.764334 3.129506 3.001723 4.866600 1.596862 5.676737 5.651129 3.278487 2.064678 6.335082 6.867450 1.038480 1.667999 5.856099 0.000000 3.684664 2.791737 4.048001 3.622281 4.989024 2.860081 5.419693 5.215683 0.966873 4.849330 5.854085 6.680002 2.525924 1.490350 5.286729 2.993290 0.000000 2.900193 1.848600 3.390766 3.107179 4.134191 2.899699 4.600413 4.924970 1.546887 4.862407 5.096558 5.952353 2.835136 1.936294 4.644121 3.174928 0.974795 0.000000 3.619235 3.661846 4.943967 2.842144 3.770859 3.706785 2.922758 0.966918 5.463994 6.765962 2.539577 3.043429 4.509791 4.411802 1.513449 5.221153 4.523332 4.121910 0.000000 2.941935 3.138102 4.164863 1.962311 3.366625 2.762257 2.879435 1.545530 4.860008 5.798967 2.841724 3.360331 3.605884 3.601544 1.949016 4.276969 3.923897 3.546419 0.971936 0.000000 3.752105 4.196963 2.815287 3.685949 5.014150 2.893823 6.111823 6.788511 4.001329 0.966908 6.936142 7.427790 2.530804 2.958662 6.654130 1.498583 3.972393 3.971153 6.297084 5.346964 0.000000 2.979494 3.563618 1.885518 3.168111 4.159135 2.923374 5.348756 6.471403 4.085117 1.547437 6.237575 6.725150 2.836426 3.149054 6.069100 1.939888 3.983405 3.743237 5.911791 4.990245 0.973993 0.000000 2.025944 2.640912 2.613584 3.186214 0.966071 4.937215 2.004686 5.327494 5.847869 5.885680 3.007680 3.496106 5.570795 5.441621 3.582866 5.447890 5.398687 4.480108 4.566194 4.230765 5.413522 4.497071 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:.3124,-.9391,.2618;.1742,-.1753,1.4556;-.784,-1.8342,.18;.2649,-.0425,-.8511;1.5786,-1.6388,.2061;-1.2836,1.046,-1.2065;2.757,-.8232,.0582;2.5425,2.4035,-1.4706;-2.4512,1.6908,2.094;-3.5484,-1.3595,-1.6144;3.5521,-.1403,-.0676;4.1105,-.4463,-.8005;-2.1864,1.2852,-.9144;-2.0688,1.5738,.0798;3.112,.7541,-.3424;-2.7056,.3859,-.9028;-1.7158,1.8791,1.4952;-1.0455,1.1957,1.6795;2.2637,1.9683,-.6534;1.4092,1.5517,-.8553;-3.2978,-.9832,-.7596;-2.5239,-1.4946,-.4626;1.682,-2.2772,.9238; 1.1412334 0.5880475 0.4926060 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= 1.97D-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 9.26665466e-01 4.93210365e-01 -2.01965106e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005687566 -0.004253887 -0.003488033 0.001046497 0.003523435 0.008295238 -0.009573600 -0.002765410 -0.001028400 0.001404704 0.007446218 -0.004619082 0.000530176 -0.001538033 -0.000068403 0.000396977 -0.000615530 -0.000064292 -0.001427062 0.000805958 0.000249183 0.001970988 0.001207135 -0.002273646 -0.002637179 0.000611922 0.001945265 -0.001778072 0.000663056 -0.002292495 0.001536281 -0.000409718 -0.001120346 0.000828770 -0.000194932 0.000224938 0.000480971 -0.000205458 0.000233930 -0.000121582 -0.000094933 -0.003020691 -0.000230877 -0.002480893 0.000568023 0.002174582 0.001528691 0.000408102 0.000474289 0.001217908 0.001004507 0.002656936 -0.002479579 0.000310056 0.000608977 0.000940693 0.001135446 -0.003254664 0.000794409 0.001050340 -0.001577806 0.000191162 0.000296777 0.001803402 -0.003283080 0.001450284 -0.001000275 -0.000609133 0.000803299 0.009573600 0.002525015 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018229333200 -784.018229967748 -0.000000634547 -784.018229969932 -0.000000002184 -784.018229974616 -0.000000004685 -784.018229974728 -0.000000000112 -784.018229975 5 7.814108246384e+02 -3.237842575577e+03 9.758533076177e+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) PT23684.800S Wed Jun 28 21:31:44 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 1.051972 -0.453451 -0.477717 -0.489788 -0.837107 0.391247 0.598308 0.336889 0.332570 0.339687 -0.657629 0.364946 -0.657789 0.538436 0.556693 0.537864 -0.602318 0.337335 -0.614374 0.342662 -0.622010 0.348365 0.335209 1.00000 -24.66214 -24.65467 -24.65388 -19.19678 -19.19617 -19.15380 -19.15316 -19.15270 -19.13939 -6.87024 -1.21162 -1.17050 -1.16508 -1.10006 -1.09793 -1.04193 -1.04066 -1.03694 -1.02502 -0.59838 -0.59680 -0.58518 -0.58424 -0.57906 -0.55924 -0.55754 -0.55556 -0.53936 -0.51143 -0.50966 -0.45376 -0.45165 -0.43931 -0.43026 -0.42558 -0.42231 -0.41395 -0.41076 -0.40337 -0.40001 -0.38363 -0.37476 -0.35182 -0.35121 -0.34954 -0.34036 -0.01067 0.01261 0.01912 0.02748 0.06418 0.06674 0.07900 0.09287 0.10139 0.11321 0.12436 0.13184 0.13360 0.14271 0.14672 0.15430 0.15963 0.16125 0.16410 0.17548 0.17867 0.17985 0.18685 0.19795 0.20708 0.21185 0.21616 0.22071 0.22598 0.23339 0.24055 0.24756 0.25965 0.26278 0.26932 0.28019 0.28438 0.28631 0.29142 0.30032 0.30628 0.32003 0.33154 0.33612 0.34161 0.34434 0.36948 0.38921 0.40923 0.41151 0.43496 0.44537 0.45972 0.47377 0.48147 0.48573 0.49233 0.49760 0.50438 0.50673 0.52271 0.52876 0.53316 0.54421 0.55092 0.56941 0.58890 0.60318 0.62090 0.63700 0.65594 0.66998 0.67928 0.77169 0.90131 0.91614 0.92076 0.93391 0.95069 0.95243 0.96494 0.97812 0.98047 0.99108 1.01935 1.02653 1.03115 1.04747 1.06521 1.07805 1.08570 1.09553 1.12007 1.16337 1.16755 1.19358 1.20739 1.22657 1.25475 1.25988 1.28223 1.29660 1.31509 1.32636 1.34610 1.36167 1.37020 1.37945 1.38664 1.41284 1.41931 1.42664 1.43121 1.44170 1.44660 1.45737 1.46885 1.48669 1.50026 1.51123 1.53239 1.57737 1.59509 1.60239 1.61505 1.62691 1.63410 1.64416 1.69299 1.70367 1.73896 1.76260 1.81121 1.81385 1.82703 1.84540 1.92571 1.93837 1.97455 1.99641 1.99698 2.00329 2.01676 2.04931 2.07779 2.12242 2.16946 2.18840 2.21839 2.23380 2.26849 2.28053 2.34590 2.35734 2.37798 2.40698 2.42450 2.57616 2.58647 2.61392 2.62713 2.65229 2.67340 2.68500 2.71251 2.74059 2.75607 2.78414 2.78986 2.87300 3.09032 3.11331 3.11850 3.12252 3.13883 3.15503 3.16285 3.19858 3.21486 3.24732 3.25485 3.27841 3.28463 3.28881 3.31444 3.31856 3.45239 3.48259 3.52162 3.64304 3.65911 3.68378 3.76750 3.79403 3.79533 3.80717 3.81483 3.82785 3.83324 3.83695 3.85303 3.85600 3.86268 3.88290 3.89771 3.91041 3.92317 3.94338 3.95863 4.08308 4.20728 4.22510 4.36094 4.64224 4.65849 4.94535 4.95038 4.96295 5.01785 5.09651 5.15570 5.25970 5.32944 5.35833 5.38317 5.52234 5.59477 5.60379 5.61071 5.63687 5.65105 5.72888 5.77080 6.30072 6.34092 6.38519 6.42457 6.46995 6.52018 6.58197 6.60790 6.62968 14.53128 49.83341 49.84394 49.87452 49.88280 49.89831 49.93501 66.81860 66.83228 66.84424 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 1.056473 -0.488089 -0.480278 -0.465100 -0.778381 0.366661 0.561972 0.338684 0.336507 0.345893 -0.594815 0.369588 -0.552611 0.509098 0.534233 0.511217 -0.645371 0.346158 -0.641528 0.342685 -0.667525 0.361981 0.332549 1.00000 1.25012707e+00 2.98126814e-01 -1.97306712e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1775 0.7578 -5.0150 5.9851 -11.6817 -54.3846 -45.8184 -1.9496 -9.0931 -4.3828 25.6132 -17.0897 -8.5235 -1.9496 -9.0931 -4.3828 81.8459 -14.9062 -8.0094 15.3499 -9.9985 -56.2063 -14.2088 5.8526 -13.0297 -40.8548 -1057.6643 -689.5408 -271.8031 -24.5412 -136.3383 26.0571 -63.5419 -30.2088 5.9418 -294.1243 -171.2744 -126.0025 36.7700 -12.2287 24.1932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.01823 9.847E-9 1.934E-5 13.1561358,-7.9581273,-5.1980086,-9.422163,-10.946542,-0.4617111 C01 [X(B1F3H13O6)] 1.1275511 0.2539187 -2.051547 0.000004645 0.000005266 -0.000005961 0.000001665 0.000001655 0.000007126 0.000002218 -0.000017765 -0.000002812 0.000015028 -0.000005221 0.000013112 -0.000014522 0.000013052 0.000008254 -0.000017487 -0.000019158 -0.000017496 0.000057227 0.000028529 0.000018816 0.000001296 0.000017939 0.000012301 -0.000032385 -0.000000058 -0.000018247 0.000004777 -0.000037045 -0.000027922 0.000004667 0.000002664 0.000034281 0.000023320 0.000021955 0.000030974 0.000005891 0.000009101 -0.000015326 -0.000025709 -0.000008237 -0.000029968 -0.000001469 0.000021708 0.000019601 -0.000014417 -0.000050527 -0.000015419 -0.000026049 -0.000000381 -0.000009678 -0.000021559 0.000009094 -0.000006298 -0.000003215 0.000018845 0.000015813 -0.000008596 0.000011253 0.000008301 -0.000008060 -0.000011708 -0.000028596 0.000021386 -0.000020075 -0.000014969 0.000031349 0.000009114 0.000024114 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:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; Gaussian 16 GINC-CIBELES2-096 LAMSABHI Optimization basicity/ CONF61 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:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; Optimization basicity/ CONF61 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/CONF61/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 1.424 1.4177 1.43 1.4478 1.9259 1.4407 0.9661 0.9786 1.0557 0.9669 0.9669 0.9669 0.9709 1.0341 1.0419 1.0385 1.4903 1.5134 1.4986 0.9748 0.9719 0.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.1806 108.2354 112.1106 108.9839 111.6586 107.5793 121.645 116.4723 112.6004 111.2748 145.5772 108.6146 105.7045 108.4624 104.3874 104.6476 106.5995 111.5998 105.6276 101.4716 111.9095 105.7146 101.0421 111.9282 105.7413 101.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 174.0585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1257 171.0195 172.1584 179.0781 177.5855 177.9635 177.6433 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 -61.1069 56.3286 177.5545 -68.3467 61.9202 170.0725 -59.6605 50.5364 -179.1967 -0.3169 -129.3271 -14.0781 100.2746 -144.4763 54.8549 -56.9769 -126.6394 -15.1311 -11.3639 100.1444 -148.6774 -37.4876 -40.0479 71.1419 -76.8461 34.4765 174.9192 -73.7582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00069 0.00143 0.00157 0.00322 0.00492 0.00687 0.00764 0.01019 0.01095 0.01602 0.01875 0.02031 0.02112 0.02355 0.02540 0.02651 0.02780 0.02811 0.03247 0.03789 0.03957 0.04251 0.04433 0.04638 0.04679 0.05254 0.05288 0.05449 0.05796 0.07270 0.07642 0.08008 0.08459 0.08752 0.09114 0.09276 0.09985 0.10558 0.11144 0.13784 0.15879 0.19338 0.24069 0.26588 0.28395 0.31152 0.32008 0.34640 0.34996 0.38750 0.40615 0.46532 0.48201 0.49118 0.49840 0.50888 0.52107 0.52111 0.52230 0.52255 0.71919 0.89845 Angle between quadratic step and forces= 76.86 degrees. 1 2 3 0.00139262 0.00000533 0.00000000 0.00000144 0.00000003 0.00000003 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 2.69091 2.67911 2.70227 2.73595 3.63941 2.72244 1.82561 1.84921 1.99490 1.82721 1.82713 1.82719 1.83471 1.95408 1.96892 1.96244 2.81635 2.86000 2.83191 1.84210 1.83669 1.84058 1.88811 1.88906 1.95670 1.90213 1.94881 1.87761 2.12311 2.03283 1.96525 1.94211 2.54080 1.89568 1.84489 1.89303 1.82190 1.82645 1.86051 1.94778 1.84355 1.77101 1.95319 1.84507 1.76352 1.95352 1.84553 1.76688 3.03789 3.00416 2.98485 3.00473 3.12550 3.09945 3.10605 3.10046 -1.06652 0.98312 3.09891 -1.19287 1.08071 2.96833 -1.04127 0.88203 -3.12757 -0.00553 -2.25718 -0.24571 1.75012 -2.52159 0.95740 -0.99443 -2.21027 -0.26409 -0.19834 1.74785 -2.59491 -0.65428 -0.69897 1.24166 -1.34122 0.60173 3.05292 -1.28732 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 0.00008 -0.00015 -0.00263 0.00180 0.00000 0.00006 -0.00064 0.00001 -0.00000 0.00001 0.00001 0.00023 -0.00023 0.00022 0.00080 -0.00069 -0.00071 -0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00009 -0.00004 0.00010 -0.00006 0.00031 0.00006 -0.00004 -0.00056 0.00085 -0.00001 -0.00010 0.00006 -0.00014 -0.00018 -0.00011 -0.00002 -0.00005 0.00008 -0.00002 0.00006 0.00025 0.00015 0.00001 -0.00053 -0.00010 -0.00022 0.00020 0.00002 -0.00026 0.00013 -0.00012 0.00016 -0.00256 -0.00266 -0.00261 -0.00079 -0.00160 -0.00086 -0.00167 -0.00083 -0.00164 0.00563 0.00040 0.00044 0.00105 0.00109 -0.00336 -0.00311 -0.00043 -0.00017 -0.00040 -0.00014 0.00083 0.00075 0.00050 0.00042 -0.00055 -0.00079 -0.00032 -0.00056 0.00002 0.00010 0.00008 -0.00015 -0.00263 0.00180 0.00000 0.00006 -0.00064 0.00001 -0.00000 0.00001 0.00001 0.00023 -0.00023 0.00022 0.00080 -0.00069 -0.00071 -0.00001 0.00001 0.00003 -0.00005 -0.00004 0.00009 -0.00004 0.00010 -0.00006 0.00031 0.00006 -0.00004 -0.00056 0.00085 -0.00001 -0.00010 0.00006 -0.00014 -0.00018 -0.00011 -0.00002 -0.00005 0.00008 -0.00002 0.00006 0.00025 0.00015 0.00001 -0.00053 -0.00010 -0.00022 0.00020 0.00002 -0.00026 0.00013 -0.00012 0.00016 -0.00256 -0.00266 -0.00261 -0.00079 -0.00160 -0.00086 -0.00167 -0.00083 -0.00164 0.00563 0.00040 0.00044 0.00105 0.00109 -0.00336 -0.00311 -0.00043 -0.00017 -0.00040 -0.00014 0.00083 0.00075 0.00050 0.00042 -0.00055 -0.00079 -0.00032 -0.00056 2.69093 2.67921 2.70235 2.73580 3.63678 2.72424 1.82561 1.84927 1.99425 1.82722 1.82712 1.82720 1.83472 1.95431 1.96869 1.96267 2.81715 2.85932 2.83120 1.84208 1.83671 1.84061 1.88806 1.88903 1.95679 1.90208 1.94891 1.87755 2.12342 2.03288 1.96521 1.94155 2.54165 1.89567 1.84479 1.89309 1.82176 1.82627 1.86040 1.94776 1.84350 1.77110 1.95317 1.84513 1.76377 1.95366 1.84555 1.76635 3.03780 3.00394 2.98505 3.00475 3.12524 3.09958 3.10593 3.10063 -1.06907 0.98046 3.09630 -1.19367 1.07911 2.96746 -1.04294 0.88120 -3.12921 0.00010 -2.25678 -0.24526 1.75118 -2.52049 0.95404 -0.99755 -2.21070 -0.26426 -0.19874 1.74771 -2.59408 -0.65353 -0.69847 1.24208 -1.34177 0.60094 3.05260 -1.28788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.004310 0.001393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.703607e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 696.5720220196 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) -0.0225055896 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423967 0.000000 1.417726 2.301610 0.000000 1.429980 2.312335 2.318139 0.000000 1.447801 2.382390 2.370904 2.321971 0.000000 2.940017 3.271610 3.235329 1.925895 4.170817 0.000000 2.455840 3.007271 3.684539 2.765245 1.440655 4.628133 0.000000 4.375848 4.563077 5.634582 3.399110 4.481119 4.068351 3.577021 0.000000 4.232084 3.283634 4.343786 4.365259 5.557876 3.559843 6.131071 6.176618 0.000000 4.313008 4.968346 3.329669 4.105883 5.447786 3.328900 6.545414 7.160935 4.925456 0.000000 3.352991 3.705616 4.661838 3.380665 2.492958 5.107677 1.055654 3.075532 6.638103 7.368558 0.000000 3.974573 4.545103 5.181137 3.867002 2.974136 5.611385 1.646613 3.320987 7.483342 7.755924 0.970884 0.000000 3.546103 3.649952 3.590957 2.788517 4.896997 0.978560 5.461524 4.891007 3.047150 3.056012 5.973212 6.531565 0.000000 3.466717 3.159628 3.643552 2.987584 4.862190 1.596817 5.388394 4.935173 2.053508 3.696429 5.878311 6.560438 1.041906 0.000000 3.327201 3.567568 4.706545 2.999845 2.894494 4.489205 1.665719 2.077873 6.145102 7.102500 1.034056 1.627192 5.355543 5.262210 0.000000 3.495739 3.764334 3.129506 3.001723 4.866600 1.596862 5.676737 5.651129 3.278487 2.064678 6.335082 6.867450 1.038480 1.667999 5.856099 0.000000 3.684664 2.791737 4.048001 3.622281 4.989024 2.860081 5.419693 5.215683 0.966873 4.849330 5.854085 6.680002 2.525924 1.490350 5.286729 2.993290 0.000000 2.900193 1.848600 3.390766 3.107179 4.134191 2.899699 4.600413 4.924970 1.546887 4.862407 5.096558 5.952353 2.835136 1.936294 4.644121 3.174928 0.974795 0.000000 3.619235 3.661846 4.943967 2.842144 3.770859 3.706785 2.922758 0.966918 5.463994 6.765962 2.539577 3.043429 4.509791 4.411802 1.513449 5.221153 4.523332 4.121910 0.000000 2.941935 3.138102 4.164863 1.962311 3.366625 2.762257 2.879435 1.545530 4.860008 5.798967 2.841724 3.360331 3.605884 3.601544 1.949016 4.276969 3.923897 3.546419 0.971936 0.000000 3.752105 4.196963 2.815287 3.685949 5.014150 2.893823 6.111823 6.788511 4.001329 0.966908 6.936142 7.427790 2.530804 2.958662 6.654130 1.498583 3.972393 3.971153 6.297084 5.346964 0.000000 2.979494 3.563618 1.885518 3.168111 4.159135 2.923374 5.348756 6.471403 4.085117 1.547437 6.237575 6.725150 2.836426 3.149054 6.069100 1.939888 3.983405 3.743237 5.911791 4.990245 0.973993 0.000000 2.025944 2.640912 2.613584 3.186214 0.966071 4.937215 2.004686 5.327494 5.847869 5.885680 3.007680 3.496106 5.570795 5.441621 3.582866 5.447890 5.398687 4.480108 4.566194 4.230765 5.413522 4.497071 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:.3124,-.9391,.2618;.1742,-.1753,1.4556;-.784,-1.8342,.18;.2649,-.0425,-.8511;1.5786,-1.6388,.2061;-1.2836,1.046,-1.2065;2.757,-.8232,.0582;2.5425,2.4035,-1.4706;-2.4512,1.6908,2.094;-3.5484,-1.3595,-1.6144;3.5521,-.1403,-.0676;4.1105,-.4463,-.8005;-2.1864,1.2852,-.9144;-2.0688,1.5738,.0798;3.112,.7541,-.3424;-2.7056,.3859,-.9028;-1.7158,1.8791,1.4952;-1.0455,1.1957,1.6795;2.2637,1.9683,-.6534;1.4092,1.5517,-.8553;-3.2978,-.9832,-.7596;-2.5239,-1.4946,-.4626;1.682,-2.2772,.9238; 1.1412334 0.5880475 0.4926060 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 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 -784.018229974714 -784.018229975 1 7.814108790689e+02 -3.237842560792e+03 9.758532384019e+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= 2.87D+01 8.79D-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= 1.75D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.41D-02 1.48D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.33D-05 5.39D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.78D-08 2.47D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.52D-11 9.11D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.74D-14 2.43D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.14D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.494 1.140 80.831 -0.018 -0.678 74.926 76.449 1.025 76.213 -0.319 -1.238 72.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3513.400S Wed Jun 28 21:39:05 2023 -24.66214 -24.65467 -24.65388 -19.19678 -19.19617 -19.15380 -19.15316 -19.15270 -19.13940 -6.87024 -1.21162 -1.17050 -1.16508 -1.10006 -1.09793 -1.04193 -1.04066 -1.03694 -1.02502 -0.59838 -0.59680 -0.58518 -0.58424 -0.57906 -0.55924 -0.55754 -0.55556 -0.53936 -0.51143 -0.50966 -0.45376 -0.45165 -0.43931 -0.43026 -0.42558 -0.42231 -0.41395 -0.41076 -0.40337 -0.40001 -0.38363 -0.37476 -0.35182 -0.35121 -0.34954 -0.34036 -0.01067 0.01261 0.01912 0.02748 0.06418 0.06674 0.07900 0.09287 0.10139 0.11321 0.12436 0.13184 0.13360 0.14271 0.14672 0.15430 0.15963 0.16125 0.16410 0.17548 0.17867 0.17985 0.18685 0.19795 0.20708 0.21185 0.21616 0.22071 0.22598 0.23339 0.24055 0.24756 0.25965 0.26278 0.26932 0.28019 0.28438 0.28631 0.29142 0.30032 0.30628 0.32003 0.33154 0.33612 0.34161 0.34434 0.36948 0.38921 0.40923 0.41151 0.43496 0.44537 0.45972 0.47377 0.48147 0.48573 0.49233 0.49760 0.50438 0.50673 0.52271 0.52876 0.53316 0.54421 0.55092 0.56941 0.58890 0.60318 0.62090 0.63700 0.65594 0.66998 0.67928 0.77169 0.90131 0.91613 0.92076 0.93391 0.95069 0.95243 0.96494 0.97812 0.98047 0.99108 1.01935 1.02653 1.03115 1.04747 1.06521 1.07805 1.08570 1.09553 1.12007 1.16337 1.16755 1.19358 1.20739 1.22657 1.25475 1.25988 1.28223 1.29659 1.31509 1.32636 1.34610 1.36167 1.37020 1.37945 1.38664 1.41284 1.41931 1.42664 1.43121 1.44170 1.44660 1.45737 1.46885 1.48669 1.50026 1.51123 1.53239 1.57737 1.59509 1.60239 1.61505 1.62691 1.63410 1.64416 1.69299 1.70367 1.73896 1.76260 1.81121 1.81385 1.82703 1.84540 1.92571 1.93837 1.97455 1.99641 1.99698 2.00329 2.01676 2.04931 2.07779 2.12242 2.16946 2.18840 2.21839 2.23380 2.26849 2.28053 2.34590 2.35734 2.37798 2.40698 2.42450 2.57616 2.58647 2.61392 2.62713 2.65229 2.67340 2.68500 2.71251 2.74059 2.75607 2.78414 2.78986 2.87300 3.09032 3.11331 3.11850 3.12252 3.13883 3.15503 3.16285 3.19858 3.21486 3.24732 3.25485 3.27841 3.28463 3.28881 3.31444 3.31856 3.45239 3.48259 3.52162 3.64304 3.65911 3.68378 3.76750 3.79403 3.79533 3.80717 3.81483 3.82785 3.83324 3.83695 3.85303 3.85600 3.86268 3.88290 3.89771 3.91041 3.92317 3.94338 3.95863 4.08308 4.20728 4.22510 4.36093 4.64224 4.65849 4.94535 4.95038 4.96295 5.01785 5.09651 5.15570 5.25970 5.32943 5.35833 5.38317 5.52234 5.59477 5.60379 5.61070 5.63687 5.65105 5.72888 5.77080 6.30072 6.34092 6.38519 6.42457 6.46995 6.52018 6.58197 6.60790 6.62968 14.53128 49.83341 49.84394 49.87451 49.88280 49.89831 49.93500 66.81860 66.83228 66.84424 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 1.056474 -0.488090 -0.480278 -0.465100 -0.778382 0.366662 0.561972 0.338685 0.336507 0.345893 -0.594815 0.369588 -0.552612 0.509098 0.534233 0.511217 -0.645372 0.346158 -0.641529 0.342686 -0.667527 0.361982 0.332549 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 1.056474 -0.488090 -0.480278 -0.465100 -0.445833 0.870978 0.834365 0.037294 0.039842 0.040349 1.00000 1.25012778e+00 2.98125140e-01 -1.97306775e+00 8.04940902e+01 1.14049690e+00 8.08309418e+01 -1.75562885e-02 -6.77974833e-01 7.49259130e+01 -11.0149 -0.0013 -0.0012 -0.0001 14.4076 23.1996 30.9801 41.5223 46.6894 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 -784.01823 7.404E-9 1.936E-5 0.1723938 0.1906542 -783.8275758 -783.8266316 -783.8926513 13.1561353,-7.9581312,-5.1980041,-9.4221534,-10.9465456,-0.4617156 C01 [X(B1F3H13O6)] 1.1275511 0.2539171 -2.0515479 2.4240146 -0.0975146 0.0009485 -0.1431642 2.3390989 0.0997706 -0.075355 0.0841772 2.2554625 -0.6388067 0.0436422 -0.0510834 0.0634612 -0.8778303 -0.3392029 -0.0141712 -0.3532669 -1.214474 -1.4592833 -0.1068514 -0.0700396 -0.1050733 -0.6992388 -0.0133628 -0.05162 -0.0009425 -0.5847671 -0.7508916 -0.036531 0.0655461 -0.0363911 -1.1390297 0.3365687 0.0603072 0.3386722 -0.8549572 -1.6103069 0.1625268 0.1506704 0.1946544 -1.2037604 -0.1218829 0.1471677 -0.1370124 -0.7774449 0.5577722 -0.1581177 -0.0650729 -0.1256823 0.5714383 -0.0228186 -0.0940961 0.0237426 0.4521594 1.699788 0.4384927 -0.2711902 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0.000034336 0.000023321 0.000021945 0.000030939 0.000005790 0.000009326 -0.000015380 -0.000025683 -0.000008268 -0.000029810 -0.000001482 0.000021694 0.000019583 -0.000014516 -0.000050655 -0.000015423 -0.000026002 -0.000000268 -0.000009754 -0.000021520 0.000008988 -0.000006322 -0.000002963 0.000018888 0.000015960 -0.000008898 0.000011189 0.000008255 -0.000008150 -0.000011524 -0.000028408 0.000021585 -0.000020240 -0.000014940 0.000031370 0.000008981 0.000024199 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:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; 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/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 696.5720220196 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) -0.0225055896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423967 0.000000 1.417726 2.301610 0.000000 1.429980 2.312335 2.318139 0.000000 1.447801 2.382390 2.370904 2.321971 0.000000 2.940017 3.271610 3.235329 1.925895 4.170817 0.000000 2.455840 3.007271 3.684539 2.765245 1.440655 4.628133 0.000000 4.375848 4.563077 5.634582 3.399110 4.481119 4.068351 3.577021 0.000000 4.232084 3.283634 4.343786 4.365259 5.557876 3.559843 6.131071 6.176618 0.000000 4.313008 4.968346 3.329669 4.105883 5.447786 3.328900 6.545414 7.160935 4.925456 0.000000 3.352991 3.705616 4.661838 3.380665 2.492958 5.107677 1.055654 3.075532 6.638103 7.368558 0.000000 3.974573 4.545103 5.181137 3.867002 2.974136 5.611385 1.646613 3.320987 7.483342 7.755924 0.970884 0.000000 3.546103 3.649952 3.590957 2.788517 4.896997 0.978560 5.461524 4.891007 3.047150 3.056012 5.973212 6.531565 0.000000 3.466717 3.159628 3.643552 2.987584 4.862190 1.596817 5.388394 4.935173 2.053508 3.696429 5.878311 6.560438 1.041906 0.000000 3.327201 3.567568 4.706545 2.999845 2.894494 4.489205 1.665719 2.077873 6.145102 7.102500 1.034056 1.627192 5.355543 5.262210 0.000000 3.495739 3.764334 3.129506 3.001723 4.866600 1.596862 5.676737 5.651129 3.278487 2.064678 6.335082 6.867450 1.038480 1.667999 5.856099 0.000000 3.684664 2.791737 4.048001 3.622281 4.989024 2.860081 5.419693 5.215683 0.966873 4.849330 5.854085 6.680002 2.525924 1.490350 5.286729 2.993290 0.000000 2.900193 1.848600 3.390766 3.107179 4.134191 2.899699 4.600413 4.924970 1.546887 4.862407 5.096558 5.952353 2.835136 1.936294 4.644121 3.174928 0.974795 0.000000 3.619235 3.661846 4.943967 2.842144 3.770859 3.706785 2.922758 0.966918 5.463994 6.765962 2.539577 3.043429 4.509791 4.411802 1.513449 5.221153 4.523332 4.121910 0.000000 2.941935 3.138102 4.164863 1.962311 3.366625 2.762257 2.879435 1.545530 4.860008 5.798967 2.841724 3.360331 3.605884 3.601544 1.949016 4.276969 3.923897 3.546419 0.971936 0.000000 3.752105 4.196963 2.815287 3.685949 5.014150 2.893823 6.111823 6.788511 4.001329 0.966908 6.936142 7.427790 2.530804 2.958662 6.654130 1.498583 3.972393 3.971153 6.297084 5.346964 0.000000 2.979494 3.563618 1.885518 3.168111 4.159135 2.923374 5.348756 6.471403 4.085117 1.547437 6.237575 6.725150 2.836426 3.149054 6.069100 1.939888 3.983405 3.743237 5.911791 4.990245 0.973993 0.000000 2.025944 2.640912 2.613584 3.186214 0.966071 4.937215 2.004686 5.327494 5.847869 5.885680 3.007680 3.496106 5.570795 5.441621 3.582866 5.447890 5.398687 4.480108 4.566194 4.230765 5.413522 4.497071 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:.3124,-.9391,.2618;.1742,-.1753,1.4556;-.784,-1.8342,.18;.2649,-.0425,-.8511;1.5786,-1.6388,.2061;-1.2836,1.046,-1.2065;2.757,-.8232,.0582;2.5425,2.4035,-1.4706;-2.4512,1.6908,2.094;-3.5484,-1.3595,-1.6144;3.5521,-.1403,-.0676;4.1105,-.4463,-.8005;-2.1864,1.2852,-.9144;-2.0688,1.5738,.0798;3.112,.7541,-.3424;-2.7056,.3859,-.9028;-1.7158,1.8791,1.4952;-1.0455,1.1957,1.6795;2.2637,1.9683,-.6534;1.4092,1.5517,-.8553;-3.2978,-.9832,-.7596;-2.5239,-1.4946,-.4626;1.682,-2.2772,.9238; 1.1412334 0.5880475 0.4926060 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 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 -784.018229974706 -784.018229974715 -0.000000000009 -784.018229975 2 7.814108454018e+02 -3.237842504912e+03 9.758532161890e+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. PT99.900S Wed Jun 28 21:39:18 2023 -24.66214 -24.65467 -24.65388 -19.19678 -19.19617 -19.15380 -19.15316 -19.15270 -19.13939 -6.87024 -1.21162 -1.17050 -1.16508 -1.10006 -1.09793 -1.04193 -1.04066 -1.03694 -1.02502 -0.59838 -0.59680 -0.58518 -0.58424 -0.57906 -0.55924 -0.55754 -0.55556 -0.53936 -0.51143 -0.50966 -0.45376 -0.45165 -0.43931 -0.43026 -0.42558 -0.42231 -0.41395 -0.41076 -0.40337 -0.40001 -0.38363 -0.37476 -0.35182 -0.35121 -0.34954 -0.34036 -0.01067 0.01261 0.01912 0.02748 0.06418 0.06674 0.07900 0.09287 0.10139 0.11321 0.12436 0.13184 0.13360 0.14271 0.14672 0.15430 0.15963 0.16125 0.16410 0.17548 0.17867 0.17985 0.18685 0.19795 0.20708 0.21185 0.21616 0.22071 0.22598 0.23339 0.24055 0.24756 0.25965 0.26278 0.26932 0.28019 0.28438 0.28631 0.29142 0.30032 0.30628 0.32003 0.33154 0.33612 0.34161 0.34434 0.36948 0.38921 0.40923 0.41151 0.43496 0.44537 0.45972 0.47377 0.48147 0.48573 0.49233 0.49760 0.50438 0.50673 0.52271 0.52876 0.53316 0.54421 0.55092 0.56941 0.58890 0.60318 0.62090 0.63700 0.65594 0.66998 0.67928 0.77169 0.90131 0.91614 0.92076 0.93391 0.95069 0.95243 0.96494 0.97812 0.98047 0.99108 1.01935 1.02653 1.03115 1.04747 1.06521 1.07805 1.08570 1.09553 1.12007 1.16337 1.16755 1.19358 1.20739 1.22657 1.25475 1.25988 1.28223 1.29660 1.31509 1.32636 1.34610 1.36167 1.37020 1.37945 1.38664 1.41284 1.41931 1.42664 1.43121 1.44170 1.44660 1.45737 1.46885 1.48669 1.50026 1.51123 1.53239 1.57737 1.59509 1.60239 1.61505 1.62691 1.63410 1.64416 1.69299 1.70367 1.73896 1.76260 1.81121 1.81385 1.82703 1.84540 1.92571 1.93837 1.97455 1.99641 1.99698 2.00329 2.01676 2.04931 2.07779 2.12242 2.16946 2.18840 2.21839 2.23380 2.26849 2.28053 2.34590 2.35734 2.37798 2.40698 2.42450 2.57616 2.58647 2.61392 2.62713 2.65229 2.67340 2.68500 2.71251 2.74059 2.75607 2.78414 2.78986 2.87300 3.09032 3.11331 3.11850 3.12252 3.13883 3.15503 3.16285 3.19858 3.21486 3.24732 3.25485 3.27841 3.28463 3.28881 3.31444 3.31856 3.45239 3.48259 3.52162 3.64304 3.65911 3.68378 3.76750 3.79403 3.79533 3.80717 3.81483 3.82785 3.83324 3.83695 3.85303 3.85600 3.86268 3.88290 3.89771 3.91041 3.92317 3.94338 3.95863 4.08308 4.20728 4.22510 4.36094 4.64224 4.65849 4.94535 4.95038 4.96295 5.01785 5.09651 5.15570 5.25970 5.32944 5.35833 5.38317 5.52234 5.59477 5.60379 5.61071 5.63687 5.65105 5.72888 5.77080 6.30072 6.34092 6.38519 6.42457 6.46995 6.52018 6.58197 6.60790 6.62968 14.53128 49.83341 49.84394 49.87452 49.88280 49.89831 49.93500 66.81860 66.83228 66.84424 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 1.056473 -0.488089 -0.480278 -0.465100 -0.778381 0.366661 0.561972 0.338685 0.336507 0.345893 -0.594815 0.369588 -0.552612 0.509098 0.534233 0.511217 -0.645371 0.346158 -0.641529 0.342686 -0.667526 0.361982 0.332549 1.00000 3.1775 0.7578 -5.0150 5.9851 -11.6817 -54.3846 -45.8184 -1.9496 -9.0931 -4.3828 25.6132 -17.0897 -8.5235 -1.9496 -9.0931 -4.3828 81.8459 -14.9062 -8.0094 15.3499 -9.9985 -56.2063 -14.2088 5.8527 -13.0297 -40.8548 -1057.6638 -689.5406 -271.8031 -24.5412 -136.3383 26.0571 -63.5419 -30.2088 5.9418 -294.1242 -171.2743 -126.0025 36.7700 -12.2287 24.1932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF61 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.01823 RMSD=6.369e-09 Dipole=1.1275512,0.2539182,-2.0515474 Quadrupole=13.1561376,-7.9581295,-5.1980081,-9.4221587,-10.9465438,-0.4617137 PG=C01 [X(B1F3H13O6)] 0 -0.0256428932 -1.0428487679 0.1113264567 0 0.1944486176 -0.5217025431 1.4180963508 0 -1.3650695126 -1.5016356931 0.0378629587 0 0.1548326656 0.018436252 -0.8299196479 0 0.9168363876 -2.0895318226 -0.2238076134 0 -0.9492333367 1.5961179496 -0.7978141965 0 2.2888505731 -1.6864271562 -0.3986530311 0 3.0798342789 1.6677536498 -1.3572414435 0 -1.5787424079 1.9320402182 2.6897857296 0 -3.9241398862 0.1791712444 -1.2708556749 0 3.2581389939 -1.2865542426 -0.5210776679 0 3.6223813572 -1.6086126957 -1.3614480095 0 -1.691406682 2.0530510148 -0.3528757811 0 -1.4091617101 2.0899595572 0.6493938049 0 3.1318313175 -0.2625534149 -0.5899297785 0 -2.4847545832 1.385676459 -0.4132937677 0 -0.8696069101 1.9845791746 2.0346440058 0 -0.4621307266 1.0992078126 2.0171575917 0 2.7300220475 1.1965816184 -0.5887628276 0 1.7720397028 1.1259809134 -0.7369042178 0 -3.4975813686 0.2811779378 -0.4091404353 0 -2.9258315657 -0.5001890454 -0.303171873 0 0.8480312871 -2.8531973326 0.3638780166 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; 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/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 696.5720220196 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) -0.0225055896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423967 0.000000 1.417726 2.301610 0.000000 1.429980 2.312335 2.318139 0.000000 1.447801 2.382390 2.370904 2.321971 0.000000 2.940017 3.271610 3.235329 1.925895 4.170817 0.000000 2.455840 3.007271 3.684539 2.765245 1.440655 4.628133 0.000000 4.375848 4.563077 5.634582 3.399110 4.481119 4.068351 3.577021 0.000000 4.232084 3.283634 4.343786 4.365259 5.557876 3.559843 6.131071 6.176618 0.000000 4.313008 4.968346 3.329669 4.105883 5.447786 3.328900 6.545414 7.160935 4.925456 0.000000 3.352991 3.705616 4.661838 3.380665 2.492958 5.107677 1.055654 3.075532 6.638103 7.368558 0.000000 3.974573 4.545103 5.181137 3.867002 2.974136 5.611385 1.646613 3.320987 7.483342 7.755924 0.970884 0.000000 3.546103 3.649952 3.590957 2.788517 4.896997 0.978560 5.461524 4.891007 3.047150 3.056012 5.973212 6.531565 0.000000 3.466717 3.159628 3.643552 2.987584 4.862190 1.596817 5.388394 4.935173 2.053508 3.696429 5.878311 6.560438 1.041906 0.000000 3.327201 3.567568 4.706545 2.999845 2.894494 4.489205 1.665719 2.077873 6.145102 7.102500 1.034056 1.627192 5.355543 5.262210 0.000000 3.495739 3.764334 3.129506 3.001723 4.866600 1.596862 5.676737 5.651129 3.278487 2.064678 6.335082 6.867450 1.038480 1.667999 5.856099 0.000000 3.684664 2.791737 4.048001 3.622281 4.989024 2.860081 5.419693 5.215683 0.966873 4.849330 5.854085 6.680002 2.525924 1.490350 5.286729 2.993290 0.000000 2.900193 1.848600 3.390766 3.107179 4.134191 2.899699 4.600413 4.924970 1.546887 4.862407 5.096558 5.952353 2.835136 1.936294 4.644121 3.174928 0.974795 0.000000 3.619235 3.661846 4.943967 2.842144 3.770859 3.706785 2.922758 0.966918 5.463994 6.765962 2.539577 3.043429 4.509791 4.411802 1.513449 5.221153 4.523332 4.121910 0.000000 2.941935 3.138102 4.164863 1.962311 3.366625 2.762257 2.879435 1.545530 4.860008 5.798967 2.841724 3.360331 3.605884 3.601544 1.949016 4.276969 3.923897 3.546419 0.971936 0.000000 3.752105 4.196963 2.815287 3.685949 5.014150 2.893823 6.111823 6.788511 4.001329 0.966908 6.936142 7.427790 2.530804 2.958662 6.654130 1.498583 3.972393 3.971153 6.297084 5.346964 0.000000 2.979494 3.563618 1.885518 3.168111 4.159135 2.923374 5.348756 6.471403 4.085117 1.547437 6.237575 6.725150 2.836426 3.149054 6.069100 1.939888 3.983405 3.743237 5.911791 4.990245 0.973993 0.000000 2.025944 2.640912 2.613584 3.186214 0.966071 4.937215 2.004686 5.327494 5.847869 5.885680 3.007680 3.496106 5.570795 5.441621 3.582866 5.447890 5.398687 4.480108 4.566194 4.230765 5.413522 4.497071 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:.3124,-.9391,.2618;.1742,-.1753,1.4556;-.784,-1.8342,.18;.2649,-.0425,-.8511;1.5786,-1.6388,.2061;-1.2836,1.046,-1.2065;2.757,-.8232,.0582;2.5425,2.4035,-1.4706;-2.4512,1.6908,2.094;-3.5484,-1.3595,-1.6144;3.5521,-.1403,-.0676;4.1105,-.4463,-.8005;-2.1864,1.2852,-.9144;-2.0688,1.5738,.0798;3.112,.7541,-.3424;-2.7056,.3859,-.9028;-1.7158,1.8791,1.4952;-1.0455,1.1957,1.6795;2.2637,1.9683,-.6534;1.4092,1.5517,-.8553;-3.2978,-.9832,-.7596;-2.5239,-1.4946,-.4626;1.682,-2.2772,.9238; 1.1412334 0.5880475 0.4926060 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 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 -784.018229974705 -784.018229974728 -0.000000000023 -784.018229975 2 7.814108454018e+02 -3.237842504912e+03 9.758532161890e+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. PT1235.200S Wed Jun 28 21:42:13 2023 -24.66214 -24.65467 -24.65388 -19.19678 -19.19617 -19.15380 -19.15316 -19.15270 -19.13939 -6.87024 -1.21162 -1.17050 -1.16508 -1.10006 -1.09793 -1.04193 -1.04066 -1.03694 -1.02502 -0.59838 -0.59680 -0.58518 -0.58424 -0.57906 -0.55924 -0.55754 -0.55556 -0.53936 -0.51143 -0.50966 -0.45376 -0.45165 -0.43931 -0.43026 -0.42558 -0.42231 -0.41395 -0.41076 -0.40337 -0.40001 -0.38363 -0.37476 -0.35182 -0.35121 -0.34954 -0.34036 -0.01067 0.01261 0.01912 0.02748 0.06418 0.06674 0.07900 0.09287 0.10139 0.11321 0.12436 0.13184 0.13360 0.14271 0.14672 0.15430 0.15963 0.16125 0.16410 0.17548 0.17867 0.17985 0.18685 0.19795 0.20708 0.21185 0.21616 0.22071 0.22598 0.23339 0.24055 0.24756 0.25965 0.26278 0.26932 0.28019 0.28438 0.28631 0.29142 0.30032 0.30628 0.32003 0.33154 0.33612 0.34161 0.34434 0.36948 0.38921 0.40923 0.41151 0.43496 0.44537 0.45972 0.47377 0.48147 0.48573 0.49233 0.49760 0.50438 0.50673 0.52271 0.52876 0.53316 0.54421 0.55092 0.56941 0.58890 0.60318 0.62090 0.63700 0.65594 0.66998 0.67928 0.77169 0.90131 0.91614 0.92076 0.93391 0.95069 0.95243 0.96494 0.97812 0.98047 0.99108 1.01935 1.02653 1.03115 1.04747 1.06521 1.07805 1.08570 1.09553 1.12007 1.16337 1.16755 1.19358 1.20739 1.22657 1.25475 1.25988 1.28223 1.29660 1.31509 1.32636 1.34610 1.36167 1.37020 1.37945 1.38664 1.41284 1.41931 1.42664 1.43121 1.44170 1.44660 1.45737 1.46885 1.48669 1.50026 1.51123 1.53239 1.57737 1.59509 1.60239 1.61505 1.62691 1.63410 1.64416 1.69299 1.70367 1.73896 1.76260 1.81121 1.81385 1.82703 1.84540 1.92571 1.93837 1.97455 1.99641 1.99698 2.00329 2.01676 2.04931 2.07779 2.12242 2.16946 2.18840 2.21839 2.23380 2.26849 2.28053 2.34590 2.35734 2.37798 2.40698 2.42450 2.57616 2.58647 2.61392 2.62713 2.65229 2.67340 2.68500 2.71251 2.74059 2.75607 2.78414 2.78986 2.87300 3.09032 3.11331 3.11850 3.12252 3.13883 3.15503 3.16285 3.19858 3.21486 3.24732 3.25485 3.27841 3.28463 3.28881 3.31444 3.31856 3.45239 3.48259 3.52162 3.64304 3.65911 3.68378 3.76750 3.79403 3.79533 3.80717 3.81483 3.82785 3.83324 3.83695 3.85303 3.85600 3.86268 3.88290 3.89771 3.91041 3.92317 3.94338 3.95863 4.08308 4.20728 4.22510 4.36094 4.64224 4.65849 4.94535 4.95038 4.96295 5.01785 5.09651 5.15570 5.25970 5.32944 5.35833 5.38317 5.52234 5.59477 5.60379 5.61071 5.63687 5.65105 5.72888 5.77080 6.30072 6.34092 6.38519 6.42457 6.46995 6.52018 6.58197 6.60790 6.62968 14.53128 49.83341 49.84394 49.87452 49.88280 49.89831 49.93500 66.81860 66.83228 66.84424 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 1.056473 -0.488089 -0.480278 -0.465100 -0.778381 0.366661 0.561972 0.338685 0.336507 0.345893 -0.594815 0.369588 -0.552612 0.509098 0.534233 0.511217 -0.645371 0.346158 -0.641529 0.342686 -0.667526 0.361982 0.332549 1.00000 3.1775 0.7578 -5.0150 5.9851 -11.6817 -54.3846 -45.8184 -1.9496 -9.0931 -4.3828 25.6132 -17.0897 -8.5235 -1.9496 -9.0931 -4.3828 81.8459 -14.9062 -8.0094 15.3499 -9.9985 -56.2063 -14.2088 5.8527 -13.0297 -40.8548 -1057.6638 -689.5406 -271.8031 -24.5412 -136.3383 26.0571 -63.5419 -30.2088 5.9418 -294.1242 -171.2743 -126.0025 36.7700 -12.2287 24.1932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF61 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.01823 RMSD=6.369e-09 Dipole=1.1275512,0.2539182,-2.0515474 Quadrupole=13.1561376,-7.9581295,-5.1980081,-9.4221587,-10.9465438,-0.4617137 PG=C01 [X(B1F3H13O6)] 0 -0.0256428932 -1.0428487679 0.1113264567 0 0.1944486176 -0.5217025431 1.4180963508 0 -1.3650695126 -1.5016356931 0.0378629587 0 0.1548326656 0.018436252 -0.8299196479 0 0.9168363876 -2.0895318226 -0.2238076134 0 -0.9492333367 1.5961179496 -0.7978141965 0 2.2888505731 -1.6864271562 -0.3986530311 0 3.0798342789 1.6677536498 -1.3572414435 0 -1.5787424079 1.9320402182 2.6897857296 0 -3.9241398862 0.1791712444 -1.2708556749 0 3.2581389939 -1.2865542426 -0.5210776679 0 3.6223813572 -1.6086126957 -1.3614480095 0 -1.691406682 2.0530510148 -0.3528757811 0 -1.4091617101 2.0899595572 0.6493938049 0 3.1318313175 -0.2625534149 -0.5899297785 0 -2.4847545832 1.385676459 -0.4132937677 0 -0.8696069101 1.9845791746 2.0346440058 0 -0.4621307266 1.0992078126 2.0171575917 0 2.7300220475 1.1965816184 -0.5887628276 0 1.7720397028 1.1259809134 -0.7369042178 0 -3.4975813686 0.2811779378 -0.4091404353 0 -2.9258315657 -0.5001890454 -0.303171873 0 0.8480312871 -2.8531973326 0.3638780166 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0256,-1.0428,.1113;.1944,-.5217,1.4181;-1.3651,-1.5016,.0379;.1548,.0184,-.8299;.9168,-2.0895,-.2238;-.9492,1.5961,-.7978;2.2889,-1.6864,-.3987;3.0798,1.6678,-1.3572;-1.5787,1.932,2.6898;-3.9241,.1792,-1.2709;3.2581,-1.2866,-.5211;3.6224,-1.6086,-1.3614;-1.6914,2.0531,-.3529;-1.4092,2.09,.6494;3.1318,-.2626,-.5899;-2.4848,1.3857,-.4133;-.8696,1.9846,2.0346;-.4621,1.0992,2.0172;2.73,1.1966,-.5888;1.772,1.126,-.7369;-3.4976,.2812,-.4091;-2.9258,-.5002,-.3032;.848,-2.8532,.3639; 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/ CONF61 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 696.5720220196 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) -0.0225055896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423967 0.000000 1.417726 2.301610 0.000000 1.429980 2.312335 2.318139 0.000000 1.447801 2.382390 2.370904 2.321971 0.000000 2.940017 3.271610 3.235329 1.925895 4.170817 0.000000 2.455840 3.007271 3.684539 2.765245 1.440655 4.628133 0.000000 4.375848 4.563077 5.634582 3.399110 4.481119 4.068351 3.577021 0.000000 4.232084 3.283634 4.343786 4.365259 5.557876 3.559843 6.131071 6.176618 0.000000 4.313008 4.968346 3.329669 4.105883 5.447786 3.328900 6.545414 7.160935 4.925456 0.000000 3.352991 3.705616 4.661838 3.380665 2.492958 5.107677 1.055654 3.075532 6.638103 7.368558 0.000000 3.974573 4.545103 5.181137 3.867002 2.974136 5.611385 1.646613 3.320987 7.483342 7.755924 0.970884 0.000000 3.546103 3.649952 3.590957 2.788517 4.896997 0.978560 5.461524 4.891007 3.047150 3.056012 5.973212 6.531565 0.000000 3.466717 3.159628 3.643552 2.987584 4.862190 1.596817 5.388394 4.935173 2.053508 3.696429 5.878311 6.560438 1.041906 0.000000 3.327201 3.567568 4.706545 2.999845 2.894494 4.489205 1.665719 2.077873 6.145102 7.102500 1.034056 1.627192 5.355543 5.262210 0.000000 3.495739 3.764334 3.129506 3.001723 4.866600 1.596862 5.676737 5.651129 3.278487 2.064678 6.335082 6.867450 1.038480 1.667999 5.856099 0.000000 3.684664 2.791737 4.048001 3.622281 4.989024 2.860081 5.419693 5.215683 0.966873 4.849330 5.854085 6.680002 2.525924 1.490350 5.286729 2.993290 0.000000 2.900193 1.848600 3.390766 3.107179 4.134191 2.899699 4.600413 4.924970 1.546887 4.862407 5.096558 5.952353 2.835136 1.936294 4.644121 3.174928 0.974795 0.000000 3.619235 3.661846 4.943967 2.842144 3.770859 3.706785 2.922758 0.966918 5.463994 6.765962 2.539577 3.043429 4.509791 4.411802 1.513449 5.221153 4.523332 4.121910 0.000000 2.941935 3.138102 4.164863 1.962311 3.366625 2.762257 2.879435 1.545530 4.860008 5.798967 2.841724 3.360331 3.605884 3.601544 1.949016 4.276969 3.923897 3.546419 0.971936 0.000000 3.752105 4.196963 2.815287 3.685949 5.014150 2.893823 6.111823 6.788511 4.001329 0.966908 6.936142 7.427790 2.530804 2.958662 6.654130 1.498583 3.972393 3.971153 6.297084 5.346964 0.000000 2.979494 3.563618 1.885518 3.168111 4.159135 2.923374 5.348756 6.471403 4.085117 1.547437 6.237575 6.725150 2.836426 3.149054 6.069100 1.939888 3.983405 3.743237 5.911791 4.990245 0.973993 0.000000 2.025944 2.640912 2.613584 3.186214 0.966071 4.937215 2.004686 5.327494 5.847869 5.885680 3.007680 3.496106 5.570795 5.441621 3.582866 5.447890 5.398687 4.480108 4.566194 4.230765 5.413522 4.497071 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:.3124,-.9391,.2618;.1742,-.1753,1.4556;-.784,-1.8342,.18;.2649,-.0425,-.8511;1.5786,-1.6388,.2061;-1.2836,1.046,-1.2065;2.757,-.8232,.0582;2.5425,2.4035,-1.4706;-2.4512,1.6908,2.094;-3.5484,-1.3595,-1.6144;3.5521,-.1403,-.0676;4.1105,-.4463,-.8005;-2.1864,1.2852,-.9144;-2.0688,1.5738,.0798;3.112,.7541,-.3424;-2.7056,.3859,-.9028;-1.7158,1.8791,1.4952;-1.0455,1.1957,1.6795;2.2637,1.9683,-.6534;1.4092,1.5517,-.8553;-3.2978,-.9832,-.7596;-2.5239,-1.4946,-.4626;1.682,-2.2772,.9238; 1.1412334 0.5880475 0.4926060 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= 5.74D-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 -784.023116661437 -784.056562759957 -0.033446098519 -784.056708820733 -0.000146060776 -784.056855155861 -0.000146335128 -784.056862600941 -0.000007445081 -784.056863382792 -0.000000781851 -784.056863402551 -0.000000019759 -784.056863410152 -0.000000007601 -784.056863410140 0.000000000012 -784.056863410 9 7.812948583463e+02 -3.238066590277e+03 9.761546551739e+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. PT1284.200S Wed Jun 28 21:44:55 2023 -24.66019 -24.65285 -24.65200 -19.19624 -19.19562 -19.15356 -19.15287 -19.15239 -19.13770 -6.86009 -1.20791 -1.16758 -1.16215 -1.09889 -1.09679 -1.04074 -1.03948 -1.03569 -1.02248 -0.59584 -0.59517 -0.58400 -0.58302 -0.57738 -0.55776 -0.55610 -0.55406 -0.53644 -0.50855 -0.50670 -0.45310 -0.45094 -0.43827 -0.42989 -0.42449 -0.42228 -0.41355 -0.41073 -0.40254 -0.39922 -0.38287 -0.37368 -0.35201 -0.35140 -0.34966 -0.33986 -0.01142 0.01226 0.01822 0.02651 0.06212 0.06512 0.07721 0.09055 0.09895 0.11053 0.12231 0.12987 0.13172 0.13813 0.14331 0.14861 0.15684 0.15918 0.16191 0.17089 0.17697 0.17741 0.18384 0.19094 0.20112 0.20543 0.21275 0.21361 0.22177 0.22885 0.23076 0.24085 0.25147 0.25265 0.26454 0.27246 0.27476 0.28092 0.28803 0.28905 0.29653 0.30951 0.31506 0.32204 0.33486 0.33724 0.36254 0.36619 0.38343 0.39117 0.39809 0.40605 0.42585 0.43669 0.45323 0.46328 0.46711 0.47258 0.47798 0.48147 0.48743 0.49626 0.50519 0.51283 0.52136 0.52712 0.53516 0.54163 0.55122 0.56348 0.57342 0.59291 0.60734 0.61645 0.62554 0.63449 0.63977 0.64639 0.65315 0.67215 0.67521 0.69333 0.70628 0.71625 0.73134 0.74543 0.77467 0.78993 0.80055 0.81513 0.81825 0.81923 0.82999 0.83858 0.83962 0.85135 0.86970 0.89505 0.89662 0.90181 0.91542 0.91990 0.92382 0.94386 0.96052 0.96527 0.97984 0.98715 1.00289 1.00506 1.01253 1.01763 1.03472 1.03839 1.04976 1.06497 1.07189 1.08417 1.09036 1.09561 1.11335 1.12366 1.12885 1.13712 1.15179 1.15741 1.16803 1.17843 1.19052 1.20270 1.22294 1.22822 1.23153 1.24130 1.24626 1.25479 1.26735 1.28291 1.29251 1.30435 1.31084 1.32238 1.33005 1.34479 1.35001 1.36592 1.37309 1.39167 1.39670 1.40182 1.41233 1.42184 1.42761 1.44569 1.46080 1.47548 1.49200 1.49563 1.50553 1.50887 1.52654 1.53277 1.54925 1.56198 1.57890 1.58828 1.59394 1.61566 1.62179 1.63026 1.65028 1.65390 1.66084 1.68740 1.68934 1.71083 1.72918 1.74351 1.75897 1.76997 1.78339 1.81485 1.81959 1.86190 1.86953 1.90511 1.91702 1.92300 1.95407 1.98393 2.00873 2.03335 2.06407 2.12035 2.14058 2.19158 2.22826 2.25538 2.26439 2.28292 2.28854 2.31579 2.33150 2.36781 2.48697 2.55835 2.58263 2.65910 2.68250 2.70960 2.72875 2.74741 2.75343 2.75779 2.77265 2.78914 2.81624 2.82535 2.85074 2.89711 2.92956 2.93398 2.98381 3.01825 3.04016 3.10780 3.13158 3.13985 3.14603 3.18457 3.20091 3.23624 3.26388 3.27579 3.29473 3.30743 3.32510 3.35048 3.35982 3.36485 3.37430 3.38611 3.41050 3.41680 3.42613 3.43576 3.46241 3.47115 3.48533 3.49782 3.51751 3.52822 3.55010 3.55917 3.61665 3.69555 3.70715 3.73864 3.74227 3.82515 3.84927 3.88952 3.89455 3.99843 4.00701 4.02071 4.04586 4.05895 4.06933 4.08994 4.11274 4.12579 4.13232 4.14759 4.16295 4.22441 4.25633 4.29122 4.30267 4.31146 4.32608 4.36278 4.37845 4.52868 4.55861 4.58938 4.60889 4.62740 4.65272 4.66039 4.68792 4.70155 4.72108 4.73185 4.75316 4.75722 4.77351 4.80450 4.82501 4.83737 4.84188 4.86153 4.89135 4.90734 4.92779 4.94889 4.95370 4.97539 4.99639 5.01734 5.02882 5.03536 5.04432 5.06272 5.08628 5.09370 5.12187 5.12740 5.13454 5.14457 5.15922 5.18087 5.19956 5.21061 5.23078 5.24064 5.26235 5.27581 5.28226 5.28773 5.29805 5.30889 5.35027 5.35474 5.38864 5.40187 5.41517 5.41969 5.44077 5.44405 5.47421 5.48104 5.52705 5.55772 5.57814 5.58172 5.59804 5.61124 5.62500 5.63407 5.64264 5.66796 5.72287 5.73517 5.73698 5.73895 5.78026 5.83367 5.83880 5.90883 5.92470 5.94514 6.16166 6.41316 6.46095 6.48379 6.52853 6.56905 6.58646 6.64076 6.64321 6.64792 6.66187 6.67618 6.68990 6.69667 6.70805 6.72550 6.73251 6.77288 6.78339 6.80198 6.85445 6.86499 6.91932 6.95094 6.97772 6.98134 6.99279 7.00610 7.02227 7.05373 7.08046 7.08350 7.11302 7.13641 7.15119 7.20756 7.32098 7.35444 7.37245 7.44597 7.45510 7.66621 8.03854 8.06720 14.35620 14.36105 14.37134 14.37705 14.38711 14.38961 14.39038 14.39598 14.40510 14.40845 14.42032 14.43018 14.43979 14.44670 14.45199 14.46867 14.47113 14.53688 14.65511 14.66217 14.66513 14.66643 14.80935 14.81702 14.90975 14.94186 14.96767 15.04526 15.04616 15.04903 16.01232 19.34184 19.34438 19.35149 19.37432 19.38347 19.39163 19.41825 19.43039 19.50307 19.51794 19.56228 19.57205 19.58818 19.62355 19.62756 49.95419 49.95633 50.00661 50.02909 50.04597 50.16103 66.98112 67.05689 67.06827 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 1.357000 -0.526089 -0.500804 -0.460916 -1.064488 0.358210 0.712586 0.298268 0.298512 0.307843 -0.697475 0.314865 -0.663849 0.631881 0.645733 0.629559 -0.719231 0.404712 -0.696210 0.388622 -0.748321 0.425886 0.303706 1.00000 3.1339 0.9669 -4.8827 5.8819 -10.7354 -53.5768 -45.7517 -2.0505 -8.6398 -4.2466 25.9526 -16.8889 -9.0637 -2.0505 -8.6398 -4.2466 80.0956 -12.7803 -8.0408 14.9610 -8.6355 -54.9467 -14.0348 5.8949 -12.3240 -39.8409 -1035.6323 -682.5765 -272.5304 -23.4959 -130.7644 24.3018 -61.5453 -28.9152 5.4864 -291.4195 -171.3170 -125.4490 36.1312 -12.1537 22.9969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-096 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF61 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0568634 RMSD=6.871e-09 Dipole=1.1434883,0.3256196,-1.9853223 Quadrupole=13.3963975,-7.767886,-5.6285115,-9.5712283,-10.666262,-0.3488529 PG=C01 [X(B1F3H13O6)] 0 -0.0256428932 -1.0428487679 0.1113264567 0 0.1944486176 -0.5217025431 1.4180963508 0 -1.3650695126 -1.5016356931 0.0378629587 0 0.1548326656 0.018436252 -0.8299196479 0 0.9168363876 -2.0895318226 -0.2238076134 0 -0.9492333367 1.5961179496 -0.7978141965 0 2.2888505731 -1.6864271562 -0.3986530311 0 3.0798342789 1.6677536498 -1.3572414435 0 -1.5787424079 1.9320402182 2.6897857296 0 -3.9241398862 0.1791712444 -1.2708556749 0 3.2581389939 -1.2865542426 -0.5210776679 0 3.6223813572 -1.6086126957 -1.3614480095 0 -1.691406682 2.0530510148 -0.3528757811 0 -1.4091617101 2.0899595572 0.6493938049 0 3.1318313175 -0.2625534149 -0.5899297785 0 -2.4847545832 1.385676459 -0.4132937677 0 -0.8696069101 1.9845791746 2.0346440058 0 -0.4621307266 1.0992078126 2.0171575917 0 2.7300220475 1.1965816184 -0.5887628276 0 1.7720397028 1.1259809134 -0.7369042178 0 -3.4975813686 0.2811779378 -0.4091404353 0 -2.9258315657 -0.5001890454 -0.303171873 0 0.8480312871 -2.8531973326 0.3638780166