Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF24 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:-.6128,.0508,.0396;-.7205,-1.0192,-.839;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7034,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8152,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141977/Gau-19492.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141977/" 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/ CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3887 1.3952 1.4311 1.46 1.6469 1.3828 0.9651 1.0684 0.9876 0.965 0.9651 0.9653 1.0376 1.0361 1.4733 1.041 0.9689 1.4637 1.4804 0.9648 0.9655 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.2926 108.8706 108.3046 108.0915 112.5003 108.7138 126.277 123.949 113.6907 110.4376 108.2686 106.5206 110.0598 108.3984 108.0864 107.6753 108.6855 104.7107 108.8691 108.8102 104.6377 105.7267 108.6838 104.6784 106.2408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.075 179.8127 178.2591 176.8233 181.016 182.8816 181.6013 179.1303 180.2134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -71.6266 48.1909 170.5842 36.5728 175.6043 -85.5965 53.435 154.7205 -66.248 -154.0463 -37.1614 -19.1794 -135.348 -159.7511 84.0803 -86.6757 159.8896 157.0018 43.5671 111.639 0.1871 -131.7503 116.7978 104.4698 -7.2829 -138.8278 109.4195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 637.6322938845 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= 3.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00182 0.00229 0.00271 0.00537 0.00572 0.00808 0.01219 0.01841 0.02023 0.02189 0.02704 0.03105 0.03481 0.03677 0.03824 0.04336 0.04861 0.05036 0.05453 0.05874 0.06012 0.06600 0.06935 0.07335 0.08993 0.10019 0.10388 0.10862 0.11089 0.11550 0.12340 0.12849 0.14141 0.14549 0.15459 0.15852 0.16011 0.16132 0.16671 0.17083 0.17744 0.22317 0.26288 0.32146 0.36567 0.38374 0.39133 0.41065 0.41305 0.46414 0.48068 0.49254 0.53953 0.54078 0.54364 0.54426 0.54481 0.54601 0.54831 0.59874 0.82043 1.63857 -2.94509773e-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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67009 2.68970 2.71222 2.73214 3.22852 2.72978 1.82535 1.98928 1.86423 1.82700 1.82782 1.82751 1.94202 1.95428 2.88137 1.95823 1.83397 2.83798 2.85448 1.82776 1.84088 1.83910 1.89807 1.89085 1.90368 1.87750 1.96153 1.93066 2.04942 2.07444 1.96933 1.95017 1.89773 1.83557 1.92462 1.84214 1.90106 1.89458 1.93156 1.83686 1.94781 1.94100 1.84327 1.76783 1.95558 1.84554 1.75406 3.04683 2.89492 3.13484 2.97849 3.00643 3.12599 3.12758 3.15823 3.16747 3.17524 -0.99585 1.05316 -3.08164 0.77913 3.11256 -1.32717 1.00626 2.85717 -1.09259 -2.48064 -0.46981 -0.29487 -2.31200 -2.62902 1.63703 -1.34449 2.89914 2.93394 0.89438 1.95469 0.02265 -2.31611 2.03504 1.92463 -0.00241 -2.35562 2.00053 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00012 0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00000 0.00010 0.00014 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00009 0.00002 0.00012 -0.00007 -0.00008 0.00002 0.00004 -0.00000 0.00001 0.00004 0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00013 0.00013 0.00022 0.00002 -0.00004 -0.00020 -0.00010 -0.00005 -0.00004 0.00009 0.00010 -0.00018 -0.00015 -0.00019 -0.00045 -0.00038 -0.00042 -0.00036 -0.00045 -0.00038 0.00027 0.00035 0.00034 0.00025 0.00023 0.00014 -0.00020 -0.00017 -0.00019 -0.00017 -0.00030 -0.00025 -0.00043 -0.00038 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00013 0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00010 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00020 0.00005 -0.00009 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00001 0.00002 -0.00004 0.00015 0.00002 0.00003 -0.00004 0.00015 0.00013 0.00013 -0.00008 -0.00015 -0.00010 -0.00017 -0.00008 -0.00015 -0.00013 -0.00019 0.00000 -0.00000 0.00012 0.00012 0.00016 0.00017 0.00018 0.00019 0.00000 0.00001 0.00001 0.00002 0.00006 0.00011 0.00006 0.00011 -0.00002 0.00006 -0.00001 -0.00001 -0.00014 0.00018 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00002 0.00000 0.00009 0.00023 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00006 0.00005 -0.00029 0.00007 0.00004 -0.00008 -0.00008 0.00002 -0.00000 -0.00000 0.00001 0.00004 0.00000 0.00001 -0.00007 -0.00007 -0.00001 -0.00000 -0.00001 -0.00002 -0.00019 0.00009 0.00029 -0.00000 -0.00003 -0.00018 -0.00014 0.00010 -0.00002 0.00012 0.00006 -0.00002 -0.00002 -0.00006 -0.00053 -0.00053 -0.00053 -0.00053 -0.00053 -0.00053 0.00013 0.00017 0.00034 0.00025 0.00035 0.00026 -0.00003 -0.00000 -0.00001 0.00002 -0.00029 -0.00024 -0.00042 -0.00037 0.00003 0.00014 0.00002 0.00013 2.67007 2.68976 2.71221 2.73214 3.22838 2.72996 1.82533 1.98923 1.86426 1.82700 1.82782 1.82752 1.94202 1.95421 2.88140 1.95821 1.83397 2.83807 2.85471 1.82776 1.84089 1.83911 1.89808 1.89082 1.90370 1.87750 1.96147 1.93071 2.04913 2.07451 1.96937 1.95009 1.89765 1.83559 1.92462 1.84213 1.90107 1.89462 1.93156 1.83686 1.94774 1.94092 1.84326 1.76783 1.95557 1.84553 1.75386 3.04693 2.89522 3.13484 2.97846 3.00625 3.12585 3.12768 3.15821 3.16759 3.17530 -0.99587 1.05315 -3.08169 0.77860 3.11202 -1.32769 1.00573 2.85664 -1.09312 -2.48051 -0.46964 -0.29452 -2.31175 -2.62867 1.63729 -1.34452 2.89914 2.93393 0.89440 1.95439 0.02241 -2.31653 2.03467 1.92466 -0.00226 -2.35560 2.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.000896 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.427475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.413 1.4233 1.4352 1.4458 1.7085 1.4445 0.9659 1.0527 0.9865 0.9668 0.9672 0.9671 1.0277 1.0342 1.5248 1.0363 0.9705 1.5018 1.5105 0.9672 0.9742 0.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.7511 108.3378 109.073 107.5726 112.3872 110.6188 117.4231 118.8565 112.8343 111.7366 108.7319 105.1704 110.2725 105.5466 108.9225 108.5517 110.6701 105.2441 111.6011 111.211 105.6114 101.2892 112.0465 105.7418 100.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.8669 179.6132 170.6551 172.2556 179.1061 179.1969 180.9534 181.4829 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -57.0582 60.3419 -176.5647 44.641 178.3363 -76.0411 57.6542 163.7037 -62.601 -142.1305 -26.9181 -16.8946 -132.4678 -150.6316 93.7952 -77.0334 166.1087 168.1022 51.2442 111.9952 1.2976 -132.7031 116.5993 110.2731 -0.1379 -134.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185414962 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:-.6128,.0508,.0396;-.7204,-1.0192,-.8391;-.1047,-.3793,1.2659;.2985,1.0091,-.5074;-1.9271,.6737,.1669;-3.1178,-.0293,.17;1.9321,.8407,-.6303;3.7584,-1.3068,1.3548;3.9747,3.3252,-1.621;-3.5728,-3.47,-.1399;2.9157,.7517,-.6218;3.3286,1.7035,-.6384;-4.041,-.567,.1555;-3.8702,-1.5017,-.2698;3.1606,.2734,.2641;-4.6578,-.0902,-.4199;3.9008,3.0599,-.6961;4.8107,3.0286,-.3767;3.43,-.4193,1.5443;2.5664,-.5606,1.9522;-3.5845,-2.8153,-.849;-2.6726,-2.779,-1.1635;-1.9563,1.3887,.8144; 0.000000 1.388742 0.000000 1.395236 2.284575 0.000000 1.431078 2.293941 2.287959 0.000000 1.460013 2.309511 2.374329 2.349543 0.000000 2.509695 2.783026 3.225206 3.634296 1.382768 0.000000 2.747617 3.246393 3.038556 1.646920 3.944257 5.186459 0.000000 4.762287 4.995531 3.973879 4.560914 6.136586 7.093459 3.447813 0.000000 5.875773 6.444377 6.220887 4.485459 6.712583 8.047649 3.365461 5.509747 0.000000 4.603299 3.825111 4.853490 5.931660 4.469112 3.484444 7.009113 7.788445 10.263262 0.000000 3.657696 4.050252 3.737028 2.632339 4.907210 6.135131 0.987608 2.975591 2.956881 7.756001 0.000000 4.327320 4.883454 4.444335 3.111465 5.415872 6.724032 1.641515 3.635767 2.003264 8.639646 1.037649 0.000000 3.485366 3.495659 4.094162 4.664169 2.451124 1.068441 6.186879 7.925614 9.086096 2.955331 7.123090 7.752204 0.000000 3.621756 3.236967 4.218661 4.872239 2.949397 1.710986 6.267730 7.802095 9.309584 1.994883 7.158924 7.888765 1.041046 0.000000 3.786547 4.236729 3.477331 3.054179 5.104302 6.286357 1.621965 2.010968 3.678292 7.714586 1.036080 1.699320 7.251232 7.271042 0.000000 4.073454 4.067090 4.863664 5.077448 2.895589 1.650181 6.658668 8.686801 9.360989 3.560695 7.622780 8.188270 0.968899 1.623284 7.856603 0.000000 5.474339 6.165670 5.632204 4.149484 6.356350 7.717145 2.967283 4.826412 0.965050 9.940046 2.510785 1.473332 8.772216 9.021036 3.038825 9.124080 0.000000 6.201200 6.869663 6.202698 4.945288 7.158156 8.515353 3.624554 4.785497 1.528120 10.609998 2.972505 2.005271 9.568924 9.792552 3.274866 9.969011 0.964848 0.000000 4.339262 4.823546 3.545946 4.007070 5.638320 6.701856 2.925800 0.965019 4.933287 7.821958 2.515505 3.046401 7.600435 7.599757 1.480365 8.329381 4.164856 4.181477 0.000000 3.760171 4.336451 2.763861 3.695598 4.990225 5.980694 3.005931 1.527888 5.463629 7.108536 2.910299 3.523982 6.847311 6.874094 1.974484 7.618167 4.680025 4.831521 0.965535 0.000000 4.223158 3.380617 4.745034 5.460737 3.993973 3.002908 6.621706 7.813426 9.769482 0.965300 7.417985 8.261605 2.504427 1.463728 7.501618 2.960053 9.516843 10.239778 7.789207 7.124853 0.000000 3.701142 2.648243 4.272540 4.858772 3.774539 3.088236 5.881368 7.061628 9.036482 1.528314 6.632347 7.508872 2.916406 1.965840 6.736544 3.423981 8.804618 9.505144 7.081132 6.486608 0.965263 0.000000 2.048224 3.171616 2.599585 2.641041 0.965052 1.943017 4.184159 6.341509 6.697604 5.208768 5.119032 5.489983 2.933430 3.632271 5.265809 3.317933 6.275323 7.063989 5.728355 5.054620 4.805352 4.668552 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:-.569,-.204,-.1891;-1.1103,.3319,.9721;-.2327,.8148,-1.0812;.6269,-.9161,.1435;-1.5329,-1.1446,-.7528;-2.9027,-.9583,-.7215;2.0619,-.2505,.6019;2.9656,2.9875,-.1637;4.8804,-2.0428,1.014;-4.6699,1.7004,.6748;2.933,.1717,.7977;3.6832,-.5033,.5561;-3.9623,-.8267,-.6842;-4.1814,-.1338,.0612;2.9983,1.0081,.1897;-4.3615,-1.6713,-.4273;4.7362,-1.4841,.2403;5.5711,-1.0167,.1166;3.0143,2.1888,-.7031;2.1761,2.1663,-1.1819;-4.4465,.863,1.0998;-3.6021,1.0282,1.5373;-1.2625,-1.5146,-1.6021; 1.5657190 0.3229113 0.3012603 -24.65427 -24.64438 -24.64260 -19.18626 -19.18399 -19.15998 -19.15935 -19.15878 -19.13443 -6.85747 -1.20704 -1.16389 -1.15842 -1.09014 -1.08977 -1.05001 -1.04763 -1.04269 -1.01969 -0.59941 -0.58623 -0.58579 -0.58203 -0.57374 -0.55927 -0.55803 -0.55798 -0.53529 -0.50976 -0.50299 -0.45748 -0.45109 -0.43077 -0.42686 -0.42309 -0.41982 -0.40786 -0.39869 -0.39743 -0.38931 -0.37401 -0.36782 -0.36107 -0.35629 -0.35127 -0.33522 -0.00891 0.00682 0.02176 0.02794 0.04543 0.06110 0.07798 0.09214 0.10411 0.10906 0.11964 0.12484 0.13005 0.13593 0.14118 0.14278 0.15110 0.15593 0.15897 0.17255 0.17505 0.18000 0.18481 0.18680 0.19928 0.20137 0.20394 0.21139 0.22296 0.22896 0.24057 0.24529 0.25280 0.26108 0.26276 0.27448 0.27747 0.28509 0.28868 0.29517 0.30066 0.30207 0.31305 0.32674 0.33539 0.34552 0.35358 0.36168 0.36635 0.38227 0.40051 0.41168 0.42499 0.44342 0.46896 0.47582 0.48028 0.48667 0.49352 0.50195 0.50495 0.52105 0.52759 0.53368 0.53882 0.54522 0.58893 0.59904 0.60570 0.61132 0.64127 0.65827 0.67890 0.75860 0.89020 0.89237 0.89499 0.91350 0.92384 0.93472 0.95502 0.96541 0.97468 0.98659 1.00152 1.00940 1.00988 1.01536 1.03418 1.05910 1.07117 1.08616 1.10126 1.16232 1.16666 1.18653 1.20465 1.23381 1.25419 1.25918 1.26348 1.28438 1.29390 1.30831 1.32435 1.34443 1.35704 1.35939 1.38147 1.38570 1.41330 1.41595 1.42439 1.43211 1.44387 1.44592 1.45346 1.46201 1.48166 1.49524 1.51383 1.54840 1.59316 1.59964 1.61747 1.63473 1.63899 1.64619 1.67305 1.67677 1.74230 1.76856 1.79805 1.84184 1.87049 1.87742 1.92152 1.94752 1.95753 1.96153 1.98057 1.99180 2.00115 2.02278 2.02772 2.05299 2.06175 2.10511 2.12720 2.22521 2.25194 2.28308 2.31060 2.33072 2.34480 2.38865 2.46325 2.54724 2.55530 2.58235 2.59156 2.59564 2.61463 2.64842 2.66516 2.73258 2.76215 2.78336 2.78667 2.82282 3.09626 3.10347 3.11558 3.13682 3.15795 3.16001 3.17678 3.19844 3.25175 3.26020 3.26911 3.27725 3.28227 3.28604 3.29623 3.30181 3.46494 3.49828 3.50088 3.64188 3.68226 3.71211 3.77131 3.78794 3.80005 3.81255 3.81495 3.82084 3.83237 3.84757 3.85540 3.86425 3.86810 3.87679 3.88522 3.90599 3.91390 3.97287 4.00504 4.09696 4.23582 4.26192 4.38356 4.64741 4.66392 4.94063 4.94508 4.95201 5.00411 5.07216 5.10192 5.26603 5.32594 5.35804 5.37689 5.52558 5.57754 5.57934 5.58031 5.68777 5.73320 5.80494 5.86704 6.28249 6.29962 6.34531 6.39390 6.42759 6.44045 6.52823 6.57398 6.65115 14.56227 49.82949 49.83870 49.86173 49.88344 49.89584 49.92974 66.82635 66.83137 66.83515 1-A. 2.5612 0.6396 0.5969 2.7065 42.9706 -34.7591 -58.7627 0.0943 12.0981 2.1634 59.8210 -17.9086 -41.9123 0.0943 12.0981 2.1634 135.3407 35.1926 -3.9018 -0.7607 -46.9490 51.3817 7.6792 -10.6088 7.0835 -31.3300 -818.5201 -324.9632 -250.0615 -301.2114 325.7953 63.5939 0.3093 12.2056 7.5273 -244.3668 -593.6396 -103.2270 -43.7701 56.5863 -23.5562 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6261;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; 0.000000 1.412951 0.000000 1.423328 2.305484 0.000000 1.435245 2.309201 2.306362 0.000000 1.445788 2.328479 2.384046 2.368902 0.000000 2.488548 2.786384 3.120705 3.698844 1.444535 0.000000 2.690237 2.999568 3.022678 1.708457 3.960695 5.152481 0.000000 4.025223 3.744967 3.325332 4.309612 5.383670 5.911509 3.454037 0.000000 5.940358 6.393294 6.028489 4.688514 7.027718 8.366364 3.399360 5.692851 0.000000 4.142958 3.366019 4.116816 5.479643 4.326860 3.477979 6.100128 4.907308 9.432685 0.000000 3.490631 3.605943 3.575277 2.675908 4.844328 5.955474 0.986508 3.044350 3.028134 6.464331 0.000000 4.223024 4.541244 4.207021 3.222844 5.499157 6.710328 1.637211 3.705304 2.074035 7.414551 1.027673 0.000000 3.396698 3.410637 3.867823 4.682835 2.494409 1.052679 6.044509 6.394762 9.326565 3.048010 6.789992 7.596988 0.000000 3.391894 3.022377 3.802329 4.745703 2.899362 1.663335 5.887229 5.839053 9.258655 2.069043 6.531029 7.415633 1.036250 0.000000 3.398267 3.478992 3.119048 2.971198 4.824363 5.795672 1.605193 2.067156 3.751364 5.924439 1.034161 1.691766 6.551691 6.221630 0.000000 4.027890 3.956587 4.700993 5.186062 2.979774 1.646996 6.610343 7.205355 9.864396 3.657691 7.397970 8.209535 0.970496 1.629604 7.256221 0.000000 5.482686 5.981763 5.375567 4.357906 6.640185 7.938828 3.012052 4.935151 0.967243 8.858623 2.552358 1.524758 8.874759 8.783271 3.074869 9.485362 0.000000 6.177738 6.589458 5.933067 5.159278 7.406038 8.650856 3.702166 4.990937 1.537208 9.285863 3.048384 2.084758 9.548728 9.392511 3.378028 10.201190 0.967208 0.000000 3.616086 3.670831 2.809806 3.735698 4.984486 5.692194 2.885476 0.966804 5.046381 5.262150 2.538732 3.076710 6.297254 5.886432 1.510523 7.122381 4.235193 4.366156 0.000000 2.849331 3.056731 1.883349 3.233666 4.138983 4.792361 2.854113 1.546151 5.460908 4.595709 2.843834 3.469345 5.397096 5.046410 1.951093 6.247029 4.675839 4.963546 0.974150 0.000000 3.689613 2.811245 3.989859 4.985193 3.757349 2.903058 5.733950 5.096367 9.119425 0.967078 6.194244 7.162446 2.529692 1.501796 5.797232 3.014058 8.624211 9.127081 5.375442 4.688706 0.000000 2.938267 1.910258 3.306993 4.154353 3.303420 2.825012 4.788458 4.306444 8.165264 1.546952 5.230892 6.207445 2.813526 1.932672 4.862326 3.377794 7.680689 8.183470 4.551233 3.901728 0.973209 0.000000 2.026629 3.187708 2.617887 2.628098 0.965932 2.013255 4.269567 5.847915 7.052484 5.077816 5.173287 5.682851 3.013555 3.605477 5.168463 3.479997 6.655635 7.448089 5.320874 4.461948 4.592910 4.185511 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:-.5375,-.6509,-.0775;-.8946,.2529,.9482;-.2326,.0897,-1.2541;.6565,-1.3393,.3228;-1.6207,-1.5865,-.281;-2.9742,-1.0849,-.3361;2.025,-.3879,.6982;1.4538,2.8308,-.4172;5.3283,-1.1905,.6902;-3.4003,2.3381,.1093;2.7062,.3222,.7687;3.6092,-.0543,.4542;-3.9234,-.6297,-.348;-3.788,.306,.0763;2.3865,1.0685,.1281;-4.5246,-1.1409,.2168;4.9446,-.6328,-.0007;5.5984,.0623,-.1588;1.7629,2.0278,-.858;.9578,1.5423,-1.1132;-3.3565,1.5913,.7222;-2.4088,1.4137,.8547;-1.4435,-2.2164,-.9915; 1.6018549 0.3917534 0.3526963 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.00766089e+00 2.51656372e-01 2.34855031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006977785 0.004311245 0.000385632 -0.001343116 -0.008211449 -0.006609321 0.004179039 -0.002067927 0.008216829 0.004582169 0.005293600 -0.002914901 -0.000841237 0.002197924 0.000845487 0.000683478 0.000115602 -0.000133918 -0.000273330 -0.000059606 -0.000279225 0.001863367 -0.002314502 -0.000092866 -0.000566801 0.001355295 -0.002648593 -0.000882466 -0.002319440 0.001737736 0.000240811 -0.000300039 0.000011578 -0.001068982 -0.002274017 -0.000483314 -0.001610511 -0.001001107 -0.000817675 -0.000163642 0.001597188 0.001857082 -0.000441708 0.001207665 -0.001683051 -0.001329342 0.000671366 -0.000105962 -0.000450872 0.001275977 0.000813840 0.002841533 0.000425290 0.001811588 0.000773809 0.000304735 0.000843211 -0.002675954 0.000046039 0.001987053 -0.000951505 -0.000903732 -0.000879477 0.003418936 0.000608131 -0.002007904 0.000994108 0.000041762 0.000146168 0.008216829 0.002499430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017095741918 -784.017096033300 -0.000000291381 -784.017096034383 -0.000000001083 -784.017096036087 -0.000000001704 -784.017096036145 -0.000000000058 -784.017096036 5 7.814112884796e+02 -3.174877089327e+03 9.451232758724e+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) PT25179.800S Wed Jun 28 21:53:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.061489 -0.475418 -0.427229 -0.487551 -0.871925 0.619505 0.385010 0.338265 0.343228 0.339034 -0.654928 0.551731 -0.645133 0.539779 0.525418 0.362180 -0.631410 0.342768 -0.619835 0.345525 -0.616454 0.344998 0.330953 1.00000 -24.65827 -24.65510 -24.65270 -19.19618 -19.19311 -19.15656 -19.15327 -19.15170 -19.13846 -6.86833 -1.21032 -1.16810 -1.16458 -1.09765 -1.09605 -1.04345 -1.04013 -1.03705 -1.02427 -0.60009 -0.59561 -0.59088 -0.58188 -0.58114 -0.55883 -0.55546 -0.55466 -0.53818 -0.51259 -0.50659 -0.45771 -0.44982 -0.43849 -0.42664 -0.42601 -0.41961 -0.41109 -0.40343 -0.40015 -0.39690 -0.38184 -0.37507 -0.35777 -0.35243 -0.34799 -0.33986 -0.00925 0.01068 0.01908 0.03319 0.04439 0.06485 0.08210 0.10110 0.10781 0.11108 0.11892 0.12949 0.13178 0.13977 0.14633 0.15135 0.15306 0.15669 0.15974 0.17085 0.17888 0.18327 0.18731 0.18861 0.19420 0.20087 0.21014 0.21408 0.22312 0.22859 0.24379 0.25291 0.25452 0.25921 0.26421 0.27036 0.27854 0.28289 0.28834 0.29197 0.30249 0.30967 0.31338 0.33277 0.34036 0.34142 0.35248 0.35986 0.38126 0.39329 0.40611 0.42521 0.45505 0.46271 0.47837 0.48341 0.48844 0.49260 0.50296 0.50535 0.50922 0.51653 0.52424 0.52540 0.54147 0.54649 0.58076 0.59881 0.60144 0.63952 0.64263 0.65682 0.68200 0.75071 0.89644 0.90094 0.91467 0.91727 0.92940 0.94238 0.95420 0.96564 0.97991 0.98494 1.00704 1.01180 1.03394 1.03907 1.04544 1.05919 1.07444 1.08607 1.09729 1.17092 1.17666 1.18643 1.20472 1.23434 1.25243 1.25760 1.26708 1.27602 1.29847 1.29987 1.32140 1.34258 1.35528 1.37003 1.37391 1.38380 1.39238 1.40279 1.42211 1.43268 1.43995 1.45387 1.45803 1.46641 1.48301 1.49657 1.52542 1.55048 1.57108 1.59366 1.60321 1.61976 1.64125 1.64598 1.68518 1.72719 1.74380 1.75751 1.79461 1.83046 1.85467 1.87793 1.91031 1.94219 1.96233 1.96961 1.99326 2.00488 2.01658 2.04922 2.05257 2.09818 2.11152 2.17035 2.18202 2.20923 2.24194 2.26259 2.29436 2.36257 2.38250 2.40263 2.43764 2.55625 2.55984 2.56397 2.61825 2.62466 2.64485 2.67629 2.70171 2.71868 2.74601 2.78204 2.79302 2.80840 3.09682 3.10032 3.11702 3.12319 3.13605 3.15136 3.18001 3.18459 3.21885 3.25022 3.25282 3.27690 3.28133 3.28241 3.31436 3.31907 3.46952 3.48579 3.51038 3.65736 3.68152 3.70744 3.76752 3.78823 3.80130 3.81159 3.81554 3.82256 3.82523 3.83840 3.85426 3.85775 3.86129 3.86790 3.88999 3.89618 3.91063 3.94625 3.95773 4.08374 4.20848 4.22191 4.35771 4.63906 4.64743 4.94525 4.95398 4.96086 5.00744 5.08172 5.09139 5.26207 5.33250 5.34820 5.36962 5.51723 5.57903 5.59271 5.60061 5.65825 5.67666 5.75402 5.77423 6.28695 6.31821 6.36601 6.41102 6.44259 6.49042 6.58095 6.58228 6.63382 14.52668 49.82346 49.83267 49.86517 49.88000 49.89241 49.92549 66.82245 66.82921 66.84011 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 1.001738 -0.459953 -0.446595 -0.458981 -0.790592 0.574134 0.374389 0.333823 0.343782 0.339670 -0.619668 0.564633 -0.599109 0.531221 0.519300 0.371063 -0.648740 0.343845 -0.648929 0.346749 -0.647630 0.345054 0.330797 1.00000 5.28541129e-01 7.24034927e-01 1.83843035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3434 1.8403 0.4673 2.3259 34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929 58.2039 -15.8976 -42.3063 4.4403 11.1326 -0.3929 166.1363 32.1059 0.6761 -22.4461 -37.4793 46.3813 5.2397 -12.0522 -8.3772 -2.0486 -130.1762 -372.0067 -229.2945 50.5762 181.0240 -6.3429 17.0361 16.7665 1.6826 -365.6565 -505.2073 -127.0970 -105.0756 54.7557 -1.8879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.017096 6.102E-9 1.214E-5 37.1189824,-7.0272046,-30.0917778,17.1247192,-8.2070623,-7.3023156 C01 [X(B1F3H13O6)] 0.7819452 -0.4686661 -0.0793377 0.000021379 -0.000003079 -0.000005082 -0.000003025 0.000007061 -0.000001784 0.000014092 -0.000005498 0.000012484 -0.000012870 0.000009052 0.000011502 -0.000018580 0.000003651 0.000021581 -0.000010784 -0.000006497 0.000012147 0.000003624 0.000004205 -0.000002147 0.000010081 -0.000007474 -0.000031788 -0.000013878 0.000016644 -0.000002723 0.000011760 -0.000008931 -0.000008511 -0.000017243 0.000001164 -0.000005982 -0.000006279 0.000006339 -0.000004977 0.000001080 -0.000012145 0.000012996 0.000003011 0.000000709 0.000014542 0.000008206 0.000018983 -0.000030263 -0.000000023 -0.000003842 0.000023612 -0.000003442 0.000016213 -0.000002093 -0.000001608 0.000003122 -0.000009530 -0.000000807 -0.000011896 -0.000003700 0.000008133 -0.000004381 -0.000010244 -0.000005178 -0.000017922 -0.000017079 0.000005068 0.000009969 -0.000005270 0.000007283 -0.000015449 0.000032309 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6262;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF24 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6261;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; Optimization basicity/ CONF24 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/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.413 1.4233 1.4352 1.4458 1.7085 1.4445 0.9659 1.0527 0.9865 0.9668 0.9672 0.9671 1.0277 1.0342 1.5248 1.0363 0.9705 1.5018 1.5105 0.9672 0.9742 0.9732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.7511 108.3378 109.073 107.5726 112.3872 110.6188 117.4231 118.8565 112.8343 111.7366 108.7319 105.1704 110.2725 105.5466 108.9225 108.5517 110.6701 105.2441 111.6011 111.211 105.6114 101.2892 112.0465 105.7418 100.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.8669 179.6132 170.6551 172.2556 179.1061 179.1969 180.9534 181.4829 181.9281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -57.0582 60.3419 -176.5647 44.641 178.3363 -76.0411 57.6542 163.7037 -62.601 -142.1305 -26.9181 -16.8946 -132.4678 -150.6316 93.7952 -77.0334 166.1087 168.1022 51.2442 111.9952 1.2976 -132.7031 116.5993 110.2731 -0.1379 -134.9671 114.6219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00122 0.00160 0.00206 0.00276 0.00478 0.00532 0.00797 0.01033 0.01103 0.01150 0.01452 0.01754 0.01804 0.02225 0.02290 0.02379 0.02659 0.02730 0.02849 0.03009 0.03259 0.03462 0.03716 0.03936 0.04144 0.04341 0.04693 0.05119 0.05737 0.06184 0.07283 0.07428 0.07819 0.07899 0.08796 0.08804 0.08996 0.09374 0.09722 0.10586 0.13894 0.16522 0.19303 0.24581 0.25637 0.29522 0.31167 0.34287 0.34522 0.35723 0.38643 0.43924 0.48233 0.49017 0.50949 0.51986 0.52153 0.52172 0.52187 0.52344 0.75095 0.82593 Angle between quadratic step and forces= 71.63 degrees. 1 2 0.00114671 0.00000091 0.00000043 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67009 2.68970 2.71222 2.73214 3.22852 2.72978 1.82535 1.98928 1.86423 1.82700 1.82782 1.82751 1.94202 1.95428 2.88137 1.95823 1.83397 2.83798 2.85448 1.82776 1.84088 1.83910 1.89807 1.89085 1.90368 1.87750 1.96153 1.93066 2.04942 2.07444 1.96933 1.95017 1.89773 1.83557 1.92462 1.84214 1.90106 1.89458 1.93156 1.83686 1.94781 1.94100 1.84327 1.76783 1.95558 1.84554 1.75406 3.04683 2.89492 3.13484 2.97849 3.00643 3.12599 3.12758 3.15823 3.16747 3.17524 -0.99585 1.05316 -3.08164 0.77913 3.11256 -1.32717 1.00626 2.85717 -1.09259 -2.48064 -0.46981 -0.29487 -2.31200 -2.62902 1.63703 -1.34449 2.89914 2.93394 0.89438 1.95469 0.02265 -2.31611 2.03504 1.92463 -0.00241 -2.35562 2.00053 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00005 -0.00038 0.00038 -0.00000 -0.00011 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00024 -0.00001 -0.00007 -0.00000 0.00036 0.00095 0.00001 -0.00002 0.00002 0.00013 -0.00012 0.00005 -0.00007 -0.00008 0.00008 -0.00153 0.00029 -0.00020 -0.00027 -0.00013 0.00012 -0.00014 0.00009 0.00006 0.00005 -0.00001 0.00002 -0.00023 -0.00024 0.00002 -0.00033 0.00000 -0.00005 -0.00037 0.00008 0.00110 -0.00011 -0.00005 -0.00011 -0.00029 0.00061 -0.00015 0.00012 -0.00005 0.00006 0.00011 0.00002 -0.00145 -0.00179 -0.00160 -0.00194 -0.00151 -0.00186 0.00006 0.00007 0.00067 0.00046 0.00110 0.00089 0.00028 0.00036 0.00034 0.00042 -0.00072 -0.00048 -0.00089 -0.00065 0.00009 0.00033 0.00018 0.00042 -0.00001 -0.00001 0.00008 0.00005 -0.00038 0.00038 -0.00000 -0.00011 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00024 -0.00001 -0.00007 -0.00000 0.00036 0.00095 0.00001 -0.00002 0.00002 0.00013 -0.00012 0.00005 -0.00007 -0.00008 0.00008 -0.00153 0.00029 -0.00020 -0.00027 -0.00013 0.00012 -0.00014 0.00009 0.00006 0.00005 -0.00001 0.00002 -0.00023 -0.00024 0.00002 -0.00033 0.00000 -0.00005 -0.00037 0.00008 0.00110 -0.00011 -0.00005 -0.00011 -0.00029 0.00061 -0.00015 0.00012 -0.00005 0.00006 0.00011 0.00002 -0.00145 -0.00179 -0.00160 -0.00194 -0.00151 -0.00186 0.00006 0.00007 0.00067 0.00046 0.00110 0.00089 0.00028 0.00036 0.00034 0.00042 -0.00072 -0.00048 -0.00089 -0.00065 0.00009 0.00033 0.00018 0.00042 2.67008 2.68969 2.71230 2.73219 3.22813 2.73016 1.82534 1.98917 1.86426 1.82700 1.82783 1.82752 1.94206 1.95404 2.88137 1.95816 1.83397 2.83834 2.85542 1.82777 1.84086 1.83912 1.89820 1.89073 1.90373 1.87743 1.96144 1.93075 2.04789 2.07472 1.96913 1.94990 1.89760 1.83569 1.92448 1.84222 1.90111 1.89463 1.93155 1.83688 1.94758 1.94076 1.84329 1.76749 1.95558 1.84549 1.75368 3.04692 2.89603 3.13473 2.97844 3.00632 3.12570 3.12819 3.15808 3.16759 3.17520 -0.99579 1.05328 -3.08162 0.77768 3.11076 -1.32876 1.00432 2.85566 -1.09445 -2.48058 -0.46974 -0.29420 -2.31154 -2.62792 1.63792 -1.34421 2.89950 2.93428 0.89480 1.95397 0.02217 -2.31699 2.03439 1.92472 -0.00208 -2.35544 2.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.003457 0.001147 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.614626e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 664.3341897293 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) -0.0204962668 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412951 0.000000 1.423328 2.305484 0.000000 1.435245 2.309201 2.306362 0.000000 1.445788 2.328479 2.384046 2.368902 0.000000 2.488548 2.786384 3.120705 3.698844 1.444535 0.000000 2.690237 2.999568 3.022678 1.708457 3.960695 5.152481 0.000000 4.025223 3.744967 3.325332 4.309612 5.383670 5.911509 3.454037 0.000000 5.940358 6.393294 6.028489 4.688514 7.027718 8.366364 3.399360 5.692851 0.000000 4.142958 3.366019 4.116816 5.479643 4.326860 3.477979 6.100128 4.907308 9.432685 0.000000 3.490631 3.605943 3.575277 2.675908 4.844328 5.955474 0.986508 3.044350 3.028134 6.464331 0.000000 4.223024 4.541244 4.207021 3.222844 5.499157 6.710328 1.637211 3.705304 2.074035 7.414551 1.027673 0.000000 3.396698 3.410637 3.867823 4.682835 2.494409 1.052679 6.044509 6.394762 9.326565 3.048010 6.789992 7.596988 0.000000 3.391894 3.022377 3.802329 4.745703 2.899362 1.663335 5.887229 5.839053 9.258655 2.069043 6.531029 7.415633 1.036250 0.000000 3.398267 3.478992 3.119048 2.971198 4.824363 5.795672 1.605193 2.067156 3.751364 5.924439 1.034161 1.691766 6.551691 6.221630 0.000000 4.027890 3.956587 4.700993 5.186062 2.979774 1.646996 6.610343 7.205355 9.864396 3.657691 7.397970 8.209535 0.970496 1.629604 7.256221 0.000000 5.482686 5.981763 5.375567 4.357906 6.640185 7.938828 3.012052 4.935151 0.967243 8.858623 2.552358 1.524758 8.874759 8.783271 3.074869 9.485362 0.000000 6.177738 6.589458 5.933067 5.159278 7.406038 8.650856 3.702166 4.990937 1.537208 9.285863 3.048384 2.084758 9.548728 9.392511 3.378028 10.201190 0.967208 0.000000 3.616086 3.670831 2.809806 3.735698 4.984486 5.692194 2.885476 0.966804 5.046381 5.262150 2.538732 3.076710 6.297254 5.886432 1.510523 7.122381 4.235193 4.366156 0.000000 2.849331 3.056731 1.883349 3.233666 4.138983 4.792361 2.854113 1.546151 5.460908 4.595709 2.843834 3.469345 5.397096 5.046410 1.951093 6.247029 4.675839 4.963546 0.974150 0.000000 3.689613 2.811245 3.989859 4.985193 3.757349 2.903058 5.733950 5.096367 9.119425 0.967078 6.194244 7.162446 2.529692 1.501796 5.797232 3.014058 8.624211 9.127081 5.375442 4.688706 0.000000 2.938267 1.910258 3.306993 4.154353 3.303420 2.825012 4.788458 4.306444 8.165264 1.546952 5.230892 6.207445 2.813526 1.932672 4.862326 3.377794 7.680689 8.183470 4.551233 3.901728 0.973209 0.000000 2.026629 3.187708 2.617887 2.628098 0.965932 2.013255 4.269567 5.847915 7.052484 5.077816 5.173287 5.682851 3.013555 3.605477 5.168463 3.479997 6.655635 7.448089 5.320874 4.461948 4.592910 4.185511 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:-.5375,-.6509,-.0775;-.8946,.2529,.9482;-.2326,.0897,-1.2541;.6565,-1.3393,.3228;-1.6207,-1.5865,-.281;-2.9742,-1.0849,-.3361;2.025,-.3879,.6982;1.4538,2.8308,-.4172;5.3283,-1.1905,.6902;-3.4003,2.3381,.1093;2.7062,.3222,.7687;3.6092,-.0543,.4542;-3.9234,-.6297,-.348;-3.788,.306,.0763;2.3865,1.0685,.1281;-4.5246,-1.1409,.2168;4.9446,-.6328,-.0007;5.5984,.0623,-.1588;1.7629,2.0278,-.858;.9578,1.5423,-1.1132;-3.3565,1.5913,.7222;-2.4088,1.4137,.8547;-1.4435,-2.2164,-.9915; 1.6018549 0.3917534 0.3526963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017096036152 -784.017096036 1 7.814113045037e+02 -3.174877082658e+03 9.451232531795e+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= 2.93D+01 9.21D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.02D+00 1.56D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.93D-02 1.76D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.71D-05 8.01D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-07 3.65D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.34D-10 1.25D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.28D-13 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.582 -1.685 80.760 0.459 0.087 70.724 78.188 -1.297 77.322 0.431 -0.169 68.304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6538.500S Wed Jun 28 22:07:42 2023 -24.65827 -24.65510 -24.65270 -19.19618 -19.19311 -19.15656 -19.15327 -19.15170 -19.13846 -6.86833 -1.21032 -1.16810 -1.16458 -1.09765 -1.09605 -1.04345 -1.04013 -1.03705 -1.02427 -0.60009 -0.59561 -0.59088 -0.58188 -0.58114 -0.55883 -0.55546 -0.55466 -0.53818 -0.51259 -0.50659 -0.45771 -0.44982 -0.43849 -0.42664 -0.42601 -0.41961 -0.41109 -0.40343 -0.40015 -0.39690 -0.38184 -0.37508 -0.35777 -0.35243 -0.34799 -0.33986 -0.00925 0.01068 0.01908 0.03319 0.04439 0.06485 0.08210 0.10110 0.10781 0.11108 0.11892 0.12949 0.13178 0.13977 0.14632 0.15135 0.15306 0.15669 0.15974 0.17085 0.17888 0.18327 0.18731 0.18861 0.19420 0.20087 0.21014 0.21408 0.22312 0.22859 0.24379 0.25291 0.25452 0.25921 0.26421 0.27036 0.27854 0.28289 0.28834 0.29197 0.30249 0.30967 0.31338 0.33277 0.34036 0.34142 0.35248 0.35986 0.38126 0.39329 0.40611 0.42521 0.45505 0.46271 0.47837 0.48341 0.48844 0.49260 0.50296 0.50535 0.50922 0.51653 0.52424 0.52540 0.54147 0.54649 0.58076 0.59881 0.60144 0.63952 0.64263 0.65682 0.68200 0.75071 0.89644 0.90094 0.91467 0.91727 0.92940 0.94238 0.95420 0.96564 0.97991 0.98494 1.00704 1.01180 1.03394 1.03907 1.04544 1.05919 1.07444 1.08607 1.09729 1.17092 1.17666 1.18643 1.20472 1.23434 1.25243 1.25760 1.26708 1.27602 1.29847 1.29987 1.32140 1.34258 1.35528 1.37003 1.37391 1.38380 1.39238 1.40279 1.42211 1.43267 1.43995 1.45387 1.45803 1.46641 1.48301 1.49657 1.52542 1.55048 1.57108 1.59366 1.60321 1.61976 1.64125 1.64598 1.68518 1.72719 1.74380 1.75751 1.79461 1.83046 1.85467 1.87793 1.91031 1.94219 1.96233 1.96961 1.99326 2.00488 2.01658 2.04922 2.05257 2.09818 2.11152 2.17035 2.18202 2.20923 2.24194 2.26259 2.29436 2.36257 2.38250 2.40263 2.43764 2.55625 2.55984 2.56397 2.61825 2.62466 2.64485 2.67629 2.70171 2.71868 2.74600 2.78204 2.79302 2.80840 3.09682 3.10032 3.11702 3.12319 3.13605 3.15136 3.18001 3.18459 3.21885 3.25022 3.25282 3.27690 3.28133 3.28241 3.31436 3.31907 3.46952 3.48579 3.51038 3.65736 3.68152 3.70744 3.76752 3.78823 3.80130 3.81159 3.81554 3.82256 3.82523 3.83840 3.85426 3.85775 3.86129 3.86790 3.88999 3.89618 3.91063 3.94625 3.95773 4.08374 4.20848 4.22191 4.35771 4.63905 4.64742 4.94525 4.95398 4.96086 5.00744 5.08172 5.09139 5.26207 5.33250 5.34820 5.36962 5.51723 5.57903 5.59271 5.60061 5.65825 5.67666 5.75402 5.77423 6.28695 6.31821 6.36601 6.41102 6.44259 6.49042 6.58095 6.58228 6.63382 14.52668 49.82347 49.83267 49.86517 49.88000 49.89241 49.92549 66.82245 66.82921 66.84011 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 1.001739 -0.459953 -0.446596 -0.458981 -0.790593 0.574134 0.374389 0.333823 0.343782 0.339670 -0.619668 0.564633 -0.599109 0.531221 0.519300 0.371063 -0.648740 0.343845 -0.648929 0.346749 -0.647630 0.345054 0.330798 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 1.001739 -0.459953 -0.446596 -0.458981 -0.459795 0.838654 0.877309 0.038887 0.031643 0.037094 1.00000 5.28542112e-01 7.24034990e-01 1.83842429e-01 8.35819078e+01 -1.68533369e+00 8.07602994e+01 4.58905590e-01 8.70381264e-02 7.07239444e+01 -16.8375 -7.8342 -0.0009 -0.0006 -0.0003 24.6200 26.3915 32.7162 41.0470 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 -784.017096 4.839E-9 1.215E-5 0.1719114 0.1905103 -783.8265857 -783.8256415 -783.8934389 37.1189824,-7.0272046,-30.0917777,17.1247147,-8.2070629,-7.302315 C01 [X(B1F3H13O6)] 0.7819461 -0.4686656 -0.0793371 2.564714 -0.0215546 -0.0209256 0.0206726 2.2221744 -0.0312445 0.0496788 -0.0099137 2.228965 -0.6537195 -0.0198671 0.0331886 -0.0747429 -1.1546777 -0.3189612 0.0062281 -0.3152355 -0.808992 -0.9295718 0.1482583 -0.2717895 0.1740214 -0.6599536 0.1680195 -0.3103296 0.1599467 -1.1213789 -1.2274369 -0.2942362 0.2182424 -0.2971514 -0.9345487 0.1972386 0.2445135 0.1998871 -0.684508 -1.7220276 -0.0801121 0.1049165 -0.0620992 -1.1051498 0.070258 0.100445 0.0898568 -0.7671261 1.1113407 0.7556825 -0.0649676 0.8012346 1.126081 -0.0523981 -0.0759508 -0.0526938 0.3994105 1.033603 -0.0938904 -0.0326105 -0.1674342 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6262;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6261;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; 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/ CONF24 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 46 664.3341897293 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) -0.0204962668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412951 0.000000 1.423328 2.305484 0.000000 1.435245 2.309201 2.306362 0.000000 1.445788 2.328479 2.384046 2.368902 0.000000 2.488548 2.786384 3.120705 3.698844 1.444535 0.000000 2.690237 2.999568 3.022678 1.708457 3.960695 5.152481 0.000000 4.025223 3.744967 3.325332 4.309612 5.383670 5.911509 3.454037 0.000000 5.940358 6.393294 6.028489 4.688514 7.027718 8.366364 3.399360 5.692851 0.000000 4.142958 3.366019 4.116816 5.479643 4.326860 3.477979 6.100128 4.907308 9.432685 0.000000 3.490631 3.605943 3.575277 2.675908 4.844328 5.955474 0.986508 3.044350 3.028134 6.464331 0.000000 4.223024 4.541244 4.207021 3.222844 5.499157 6.710328 1.637211 3.705304 2.074035 7.414551 1.027673 0.000000 3.396698 3.410637 3.867823 4.682835 2.494409 1.052679 6.044509 6.394762 9.326565 3.048010 6.789992 7.596988 0.000000 3.391894 3.022377 3.802329 4.745703 2.899362 1.663335 5.887229 5.839053 9.258655 2.069043 6.531029 7.415633 1.036250 0.000000 3.398267 3.478992 3.119048 2.971198 4.824363 5.795672 1.605193 2.067156 3.751364 5.924439 1.034161 1.691766 6.551691 6.221630 0.000000 4.027890 3.956587 4.700993 5.186062 2.979774 1.646996 6.610343 7.205355 9.864396 3.657691 7.397970 8.209535 0.970496 1.629604 7.256221 0.000000 5.482686 5.981763 5.375567 4.357906 6.640185 7.938828 3.012052 4.935151 0.967243 8.858623 2.552358 1.524758 8.874759 8.783271 3.074869 9.485362 0.000000 6.177738 6.589458 5.933067 5.159278 7.406038 8.650856 3.702166 4.990937 1.537208 9.285863 3.048384 2.084758 9.548728 9.392511 3.378028 10.201190 0.967208 0.000000 3.616086 3.670831 2.809806 3.735698 4.984486 5.692194 2.885476 0.966804 5.046381 5.262150 2.538732 3.076710 6.297254 5.886432 1.510523 7.122381 4.235193 4.366156 0.000000 2.849331 3.056731 1.883349 3.233666 4.138983 4.792361 2.854113 1.546151 5.460908 4.595709 2.843834 3.469345 5.397096 5.046410 1.951093 6.247029 4.675839 4.963546 0.974150 0.000000 3.689613 2.811245 3.989859 4.985193 3.757349 2.903058 5.733950 5.096367 9.119425 0.967078 6.194244 7.162446 2.529692 1.501796 5.797232 3.014058 8.624211 9.127081 5.375442 4.688706 0.000000 2.938267 1.910258 3.306993 4.154353 3.303420 2.825012 4.788458 4.306444 8.165264 1.546952 5.230892 6.207445 2.813526 1.932672 4.862326 3.377794 7.680689 8.183470 4.551233 3.901728 0.973209 0.000000 2.026629 3.187708 2.617887 2.628098 0.965932 2.013255 4.269567 5.847915 7.052484 5.077816 5.173287 5.682851 3.013555 3.605477 5.168463 3.479997 6.655635 7.448089 5.320874 4.461948 4.592910 4.185511 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:-.5375,-.6509,-.0775;-.8946,.2529,.9482;-.2326,.0897,-1.2541;.6565,-1.3393,.3228;-1.6207,-1.5865,-.281;-2.9742,-1.0849,-.3361;2.025,-.3879,.6982;1.4538,2.8308,-.4172;5.3283,-1.1905,.6902;-3.4003,2.3381,.1093;2.7062,.3222,.7687;3.6092,-.0543,.4542;-3.9234,-.6297,-.348;-3.788,.306,.0763;2.3865,1.0685,.1281;-4.5246,-1.1409,.2168;4.9446,-.6328,-.0007;5.5984,.0623,-.1588;1.7629,2.0278,-.858;.9578,1.5423,-1.1132;-3.3565,1.5913,.7222;-2.4088,1.4137,.8547;-1.4435,-2.2164,-.9915; 1.6018549 0.3917534 0.3526963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017096036155 -784.017096036 1 7.814112827605e+02 -3.174877076459e+03 9.451232687234e+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. PT133.300S Wed Jun 28 22:08:00 2023 -24.65827 -24.65510 -24.65270 -19.19618 -19.19311 -19.15656 -19.15327 -19.15170 -19.13846 -6.86833 -1.21032 -1.16810 -1.16458 -1.09765 -1.09605 -1.04345 -1.04013 -1.03705 -1.02427 -0.60009 -0.59561 -0.59088 -0.58188 -0.58114 -0.55883 -0.55546 -0.55466 -0.53818 -0.51259 -0.50659 -0.45771 -0.44982 -0.43849 -0.42664 -0.42601 -0.41961 -0.41109 -0.40343 -0.40015 -0.39690 -0.38184 -0.37507 -0.35777 -0.35243 -0.34799 -0.33986 -0.00925 0.01068 0.01908 0.03319 0.04439 0.06485 0.08210 0.10110 0.10781 0.11108 0.11892 0.12949 0.13178 0.13977 0.14633 0.15135 0.15306 0.15669 0.15974 0.17085 0.17888 0.18327 0.18731 0.18861 0.19420 0.20087 0.21014 0.21408 0.22312 0.22859 0.24379 0.25291 0.25452 0.25921 0.26421 0.27036 0.27854 0.28289 0.28834 0.29197 0.30249 0.30967 0.31338 0.33277 0.34036 0.34142 0.35248 0.35986 0.38126 0.39329 0.40611 0.42521 0.45505 0.46271 0.47837 0.48341 0.48844 0.49260 0.50296 0.50535 0.50922 0.51653 0.52424 0.52540 0.54147 0.54649 0.58076 0.59881 0.60144 0.63952 0.64263 0.65682 0.68200 0.75071 0.89644 0.90094 0.91467 0.91727 0.92940 0.94238 0.95420 0.96564 0.97991 0.98494 1.00704 1.01180 1.03394 1.03907 1.04544 1.05919 1.07444 1.08607 1.09729 1.17092 1.17666 1.18643 1.20472 1.23434 1.25243 1.25760 1.26708 1.27602 1.29847 1.29987 1.32140 1.34258 1.35528 1.37003 1.37391 1.38380 1.39238 1.40279 1.42211 1.43268 1.43995 1.45387 1.45803 1.46641 1.48301 1.49657 1.52542 1.55048 1.57108 1.59366 1.60321 1.61976 1.64125 1.64598 1.68518 1.72719 1.74380 1.75751 1.79461 1.83046 1.85467 1.87793 1.91031 1.94219 1.96233 1.96961 1.99326 2.00488 2.01658 2.04922 2.05257 2.09818 2.11152 2.17035 2.18202 2.20923 2.24194 2.26259 2.29436 2.36257 2.38250 2.40263 2.43764 2.55625 2.55984 2.56397 2.61825 2.62466 2.64485 2.67629 2.70171 2.71868 2.74600 2.78204 2.79302 2.80840 3.09682 3.10032 3.11702 3.12319 3.13605 3.15136 3.18001 3.18459 3.21885 3.25022 3.25282 3.27690 3.28133 3.28241 3.31436 3.31907 3.46952 3.48579 3.51038 3.65735 3.68152 3.70744 3.76752 3.78823 3.80130 3.81159 3.81554 3.82256 3.82523 3.83840 3.85426 3.85775 3.86129 3.86790 3.88999 3.89618 3.91063 3.94625 3.95773 4.08374 4.20848 4.22191 4.35771 4.63906 4.64743 4.94525 4.95398 4.96086 5.00744 5.08172 5.09139 5.26207 5.33250 5.34820 5.36962 5.51723 5.57903 5.59271 5.60061 5.65825 5.67666 5.75402 5.77423 6.28695 6.31821 6.36601 6.41102 6.44259 6.49042 6.58095 6.58228 6.63382 14.52668 49.82346 49.83267 49.86517 49.88000 49.89241 49.92549 66.82245 66.82921 66.84011 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 1.001738 -0.459953 -0.446595 -0.458981 -0.790591 0.574134 0.374389 0.333824 0.343782 0.339670 -0.619668 0.564633 -0.599109 0.531221 0.519300 0.371063 -0.648740 0.343845 -0.648930 0.346749 -0.647629 0.345053 0.330797 1.00000 1.3434 1.8403 0.4673 2.3259 34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929 58.2039 -15.8976 -42.3063 4.4403 11.1326 -0.3929 166.1363 32.1059 0.6761 -22.4461 -37.4793 46.3813 5.2398 -12.0522 -8.3772 -2.0486 -130.1760 -372.0067 -229.2945 50.5761 181.0241 -6.3429 17.0361 16.7665 1.6825 -365.6564 -505.2073 -127.0970 -105.0756 54.7557 -1.8879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF24 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017096 RMSD=6.866e-09 Dipole=0.7819447,-0.4686662,-0.0793384 Quadrupole=37.1189825,-7.0272046,-30.091778,17.1247199,-8.2070625,-7.3023159 PG=C01 [X(B1F3H13O6)] 0 -0.7603457176 0.5068388651 -0.0691602367 0 -0.6872601569 -0.6242570559 -0.9127901722 0 -0.2213288474 0.1644630349 1.2028861248 0 0.0659744864 1.5397404596 -0.6261500414 0 -2.1355121869 0.9451014469 0.0153758067 0 -3.1716071624 -0.0430446841 0.2070964306 0 1.7139221838 1.1732802817 -0.8884468149 0 2.4561318925 -1.7608449478 0.7760059529 0 4.4083721394 3.2299535015 -1.1447334942 0 -2.1622429831 -3.3676718765 0.3632145334 0 2.6259718204 0.7980603105 -0.8644886337 0 3.2886677692 1.5546606718 -0.6535349075 0 -3.8554699076 -0.8334240268 0.3326574507 0 -3.3393701208 -1.6920010887 0.0675145875 0 2.6142320605 0.107124538 -0.0951006403 0 -4.592968389 -0.7128498371 -0.2865514143 0 4.2602395116 2.6912786485 -0.355148548 0 5.1335771817 2.3574173665 -0.1075422389 0 2.3993477548 -0.8392028396 1.0624699349 0 1.4587245945 -0.6845306668 1.263150843 0 -2.4037988609 -2.7829730417 -0.3682350467 0 -1.6050200572 -2.2632541183 -0.5656693147 0 -2.2517783152 1.7037429703 0.6018652778 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6261;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; 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/ CONF24 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 46 664.3341897293 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) -0.0204962668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412951 0.000000 1.423328 2.305484 0.000000 1.435245 2.309201 2.306362 0.000000 1.445788 2.328479 2.384046 2.368902 0.000000 2.488548 2.786384 3.120705 3.698844 1.444535 0.000000 2.690237 2.999568 3.022678 1.708457 3.960695 5.152481 0.000000 4.025223 3.744967 3.325332 4.309612 5.383670 5.911509 3.454037 0.000000 5.940358 6.393294 6.028489 4.688514 7.027718 8.366364 3.399360 5.692851 0.000000 4.142958 3.366019 4.116816 5.479643 4.326860 3.477979 6.100128 4.907308 9.432685 0.000000 3.490631 3.605943 3.575277 2.675908 4.844328 5.955474 0.986508 3.044350 3.028134 6.464331 0.000000 4.223024 4.541244 4.207021 3.222844 5.499157 6.710328 1.637211 3.705304 2.074035 7.414551 1.027673 0.000000 3.396698 3.410637 3.867823 4.682835 2.494409 1.052679 6.044509 6.394762 9.326565 3.048010 6.789992 7.596988 0.000000 3.391894 3.022377 3.802329 4.745703 2.899362 1.663335 5.887229 5.839053 9.258655 2.069043 6.531029 7.415633 1.036250 0.000000 3.398267 3.478992 3.119048 2.971198 4.824363 5.795672 1.605193 2.067156 3.751364 5.924439 1.034161 1.691766 6.551691 6.221630 0.000000 4.027890 3.956587 4.700993 5.186062 2.979774 1.646996 6.610343 7.205355 9.864396 3.657691 7.397970 8.209535 0.970496 1.629604 7.256221 0.000000 5.482686 5.981763 5.375567 4.357906 6.640185 7.938828 3.012052 4.935151 0.967243 8.858623 2.552358 1.524758 8.874759 8.783271 3.074869 9.485362 0.000000 6.177738 6.589458 5.933067 5.159278 7.406038 8.650856 3.702166 4.990937 1.537208 9.285863 3.048384 2.084758 9.548728 9.392511 3.378028 10.201190 0.967208 0.000000 3.616086 3.670831 2.809806 3.735698 4.984486 5.692194 2.885476 0.966804 5.046381 5.262150 2.538732 3.076710 6.297254 5.886432 1.510523 7.122381 4.235193 4.366156 0.000000 2.849331 3.056731 1.883349 3.233666 4.138983 4.792361 2.854113 1.546151 5.460908 4.595709 2.843834 3.469345 5.397096 5.046410 1.951093 6.247029 4.675839 4.963546 0.974150 0.000000 3.689613 2.811245 3.989859 4.985193 3.757349 2.903058 5.733950 5.096367 9.119425 0.967078 6.194244 7.162446 2.529692 1.501796 5.797232 3.014058 8.624211 9.127081 5.375442 4.688706 0.000000 2.938267 1.910258 3.306993 4.154353 3.303420 2.825012 4.788458 4.306444 8.165264 1.546952 5.230892 6.207445 2.813526 1.932672 4.862326 3.377794 7.680689 8.183470 4.551233 3.901728 0.973209 0.000000 2.026629 3.187708 2.617887 2.628098 0.965932 2.013255 4.269567 5.847915 7.052484 5.077816 5.173287 5.682851 3.013555 3.605477 5.168463 3.479997 6.655635 7.448089 5.320874 4.461948 4.592910 4.185511 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:-.5375,-.6509,-.0775;-.8946,.2529,.9482;-.2326,.0897,-1.2541;.6565,-1.3393,.3228;-1.6207,-1.5865,-.281;-2.9742,-1.0849,-.3361;2.025,-.3879,.6982;1.4538,2.8308,-.4172;5.3283,-1.1905,.6902;-3.4003,2.3381,.1093;2.7062,.3222,.7687;3.6092,-.0543,.4542;-3.9234,-.6297,-.348;-3.788,.306,.0763;2.3865,1.0685,.1281;-4.5246,-1.1409,.2168;4.9446,-.6328,-.0007;5.5984,.0623,-.1588;1.7629,2.0278,-.858;.9578,1.5423,-1.1132;-3.3565,1.5913,.7222;-2.4088,1.4137,.8547;-1.4435,-2.2164,-.9915; 1.6018549 0.3917534 0.3526963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017096036155 -784.017096036 1 7.814112827605e+02 -3.174877076459e+03 9.451232687234e+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. PT1419.600S Wed Jun 28 22:11:22 2023 -24.65827 -24.65510 -24.65270 -19.19618 -19.19311 -19.15656 -19.15327 -19.15170 -19.13846 -6.86833 -1.21032 -1.16810 -1.16458 -1.09765 -1.09605 -1.04345 -1.04013 -1.03705 -1.02427 -0.60009 -0.59561 -0.59088 -0.58188 -0.58114 -0.55883 -0.55546 -0.55466 -0.53818 -0.51259 -0.50659 -0.45771 -0.44982 -0.43849 -0.42664 -0.42601 -0.41961 -0.41109 -0.40343 -0.40015 -0.39690 -0.38184 -0.37507 -0.35777 -0.35243 -0.34799 -0.33986 -0.00925 0.01068 0.01908 0.03319 0.04439 0.06485 0.08210 0.10110 0.10781 0.11108 0.11892 0.12949 0.13178 0.13977 0.14633 0.15135 0.15306 0.15669 0.15974 0.17085 0.17888 0.18327 0.18731 0.18861 0.19420 0.20087 0.21014 0.21408 0.22312 0.22859 0.24379 0.25291 0.25452 0.25921 0.26421 0.27036 0.27854 0.28289 0.28834 0.29197 0.30249 0.30967 0.31338 0.33277 0.34036 0.34142 0.35248 0.35986 0.38126 0.39329 0.40611 0.42521 0.45505 0.46271 0.47837 0.48341 0.48844 0.49260 0.50296 0.50535 0.50922 0.51653 0.52424 0.52540 0.54147 0.54649 0.58076 0.59881 0.60144 0.63952 0.64263 0.65682 0.68200 0.75071 0.89644 0.90094 0.91467 0.91727 0.92940 0.94238 0.95420 0.96564 0.97991 0.98494 1.00704 1.01180 1.03394 1.03907 1.04544 1.05919 1.07444 1.08607 1.09729 1.17092 1.17666 1.18643 1.20472 1.23434 1.25243 1.25760 1.26708 1.27602 1.29847 1.29987 1.32140 1.34258 1.35528 1.37003 1.37391 1.38380 1.39238 1.40279 1.42211 1.43268 1.43995 1.45387 1.45803 1.46641 1.48301 1.49657 1.52542 1.55048 1.57108 1.59366 1.60321 1.61976 1.64125 1.64598 1.68518 1.72719 1.74380 1.75751 1.79461 1.83046 1.85467 1.87793 1.91031 1.94219 1.96233 1.96961 1.99326 2.00488 2.01658 2.04922 2.05257 2.09818 2.11152 2.17035 2.18202 2.20923 2.24194 2.26259 2.29436 2.36257 2.38250 2.40263 2.43764 2.55625 2.55984 2.56397 2.61825 2.62466 2.64485 2.67629 2.70171 2.71868 2.74600 2.78204 2.79302 2.80840 3.09682 3.10032 3.11702 3.12319 3.13605 3.15136 3.18001 3.18459 3.21885 3.25022 3.25282 3.27690 3.28133 3.28241 3.31436 3.31907 3.46952 3.48579 3.51038 3.65735 3.68152 3.70744 3.76752 3.78823 3.80130 3.81159 3.81554 3.82256 3.82523 3.83840 3.85426 3.85775 3.86129 3.86790 3.88999 3.89618 3.91063 3.94625 3.95773 4.08374 4.20848 4.22191 4.35771 4.63906 4.64743 4.94525 4.95398 4.96086 5.00744 5.08172 5.09139 5.26207 5.33250 5.34820 5.36962 5.51723 5.57903 5.59271 5.60061 5.65825 5.67666 5.75402 5.77423 6.28695 6.31821 6.36601 6.41102 6.44259 6.49042 6.58095 6.58228 6.63382 14.52668 49.82346 49.83267 49.86517 49.88000 49.89241 49.92549 66.82245 66.82921 66.84011 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 1.001738 -0.459953 -0.446595 -0.458981 -0.790591 0.574134 0.374389 0.333824 0.343782 0.339670 -0.619668 0.564633 -0.599109 0.531221 0.519300 0.371063 -0.648740 0.343845 -0.648930 0.346749 -0.647629 0.345053 0.330797 1.00000 1.3434 1.8403 0.4673 2.3259 34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929 58.2039 -15.8976 -42.3063 4.4403 11.1326 -0.3929 166.1363 32.1059 0.6761 -22.4461 -37.4793 46.3813 5.2398 -12.0522 -8.3772 -2.0486 -130.1760 -372.0067 -229.2945 50.5761 181.0241 -6.3429 17.0361 16.7665 1.6825 -365.6564 -505.2073 -127.0970 -105.0756 54.7557 -1.8879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF24 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017096 RMSD=6.866e-09 Dipole=0.7819447,-0.4686662,-0.0793384 Quadrupole=37.1189825,-7.0272046,-30.091778,17.1247199,-8.2070625,-7.3023159 PG=C01 [X(B1F3H13O6)] 0 -0.7603457176 0.5068388651 -0.0691602367 0 -0.6872601569 -0.6242570559 -0.9127901722 0 -0.2213288474 0.1644630349 1.2028861248 0 0.0659744864 1.5397404596 -0.6261500414 0 -2.1355121869 0.9451014469 0.0153758067 0 -3.1716071624 -0.0430446841 0.2070964306 0 1.7139221838 1.1732802817 -0.8884468149 0 2.4561318925 -1.7608449478 0.7760059529 0 4.4083721394 3.2299535015 -1.1447334942 0 -2.1622429831 -3.3676718765 0.3632145334 0 2.6259718204 0.7980603105 -0.8644886337 0 3.2886677692 1.5546606718 -0.6535349075 0 -3.8554699076 -0.8334240268 0.3326574507 0 -3.3393701208 -1.6920010887 0.0675145875 0 2.6142320605 0.107124538 -0.0951006403 0 -4.592968389 -0.7128498371 -0.2865514143 0 4.2602395116 2.6912786485 -0.355148548 0 5.1335771817 2.3574173665 -0.1075422389 0 2.3993477548 -0.8392028396 1.0624699349 0 1.4587245945 -0.6845306668 1.263150843 0 -2.4037988609 -2.7829730417 -0.3682350467 0 -1.6050200572 -2.2632541183 -0.5656693147 0 -2.2517783152 1.7037429703 0.6018652778 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:-.7603,.5068,-.0692;-.6873,-.6243,-.9128;-.2213,.1645,1.2029;.066,1.5397,-.6261;-2.1355,.9451,.0154;-3.1716,-.043,.2071;1.7139,1.1733,-.8884;2.4561,-1.7608,.776;4.4084,3.23,-1.1447;-2.1622,-3.3677,.3632;2.626,.7981,-.8645;3.2887,1.5547,-.6535;-3.8555,-.8334,.3327;-3.3394,-1.692,.0675;2.6142,.1071,-.0951;-4.593,-.7128,-.2866;4.2602,2.6913,-.3551;5.1336,2.3574,-.1075;2.3993,-.8392,1.0625;1.4587,-.6845,1.2632;-2.4038,-2.783,-.3682;-1.605,-2.2633,-.5657;-2.2518,1.7037,.6019; 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/ CONF24 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 46 664.3341897293 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) -0.0204962668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412951 0.000000 1.423328 2.305484 0.000000 1.435245 2.309201 2.306362 0.000000 1.445788 2.328479 2.384046 2.368902 0.000000 2.488548 2.786384 3.120705 3.698844 1.444535 0.000000 2.690237 2.999568 3.022678 1.708457 3.960695 5.152481 0.000000 4.025223 3.744967 3.325332 4.309612 5.383670 5.911509 3.454037 0.000000 5.940358 6.393294 6.028489 4.688514 7.027718 8.366364 3.399360 5.692851 0.000000 4.142958 3.366019 4.116816 5.479643 4.326860 3.477979 6.100128 4.907308 9.432685 0.000000 3.490631 3.605943 3.575277 2.675908 4.844328 5.955474 0.986508 3.044350 3.028134 6.464331 0.000000 4.223024 4.541244 4.207021 3.222844 5.499157 6.710328 1.637211 3.705304 2.074035 7.414551 1.027673 0.000000 3.396698 3.410637 3.867823 4.682835 2.494409 1.052679 6.044509 6.394762 9.326565 3.048010 6.789992 7.596988 0.000000 3.391894 3.022377 3.802329 4.745703 2.899362 1.663335 5.887229 5.839053 9.258655 2.069043 6.531029 7.415633 1.036250 0.000000 3.398267 3.478992 3.119048 2.971198 4.824363 5.795672 1.605193 2.067156 3.751364 5.924439 1.034161 1.691766 6.551691 6.221630 0.000000 4.027890 3.956587 4.700993 5.186062 2.979774 1.646996 6.610343 7.205355 9.864396 3.657691 7.397970 8.209535 0.970496 1.629604 7.256221 0.000000 5.482686 5.981763 5.375567 4.357906 6.640185 7.938828 3.012052 4.935151 0.967243 8.858623 2.552358 1.524758 8.874759 8.783271 3.074869 9.485362 0.000000 6.177738 6.589458 5.933067 5.159278 7.406038 8.650856 3.702166 4.990937 1.537208 9.285863 3.048384 2.084758 9.548728 9.392511 3.378028 10.201190 0.967208 0.000000 3.616086 3.670831 2.809806 3.735698 4.984486 5.692194 2.885476 0.966804 5.046381 5.262150 2.538732 3.076710 6.297254 5.886432 1.510523 7.122381 4.235193 4.366156 0.000000 2.849331 3.056731 1.883349 3.233666 4.138983 4.792361 2.854113 1.546151 5.460908 4.595709 2.843834 3.469345 5.397096 5.046410 1.951093 6.247029 4.675839 4.963546 0.974150 0.000000 3.689613 2.811245 3.989859 4.985193 3.757349 2.903058 5.733950 5.096367 9.119425 0.967078 6.194244 7.162446 2.529692 1.501796 5.797232 3.014058 8.624211 9.127081 5.375442 4.688706 0.000000 2.938267 1.910258 3.306993 4.154353 3.303420 2.825012 4.788458 4.306444 8.165264 1.546952 5.230892 6.207445 2.813526 1.932672 4.862326 3.377794 7.680689 8.183470 4.551233 3.901728 0.973209 0.000000 2.026629 3.187708 2.617887 2.628098 0.965932 2.013255 4.269567 5.847915 7.052484 5.077816 5.173287 5.682851 3.013555 3.605477 5.168463 3.479997 6.655635 7.448089 5.320874 4.461948 4.592910 4.185511 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:-.5375,-.6509,-.0775;-.8946,.2529,.9482;-.2326,.0897,-1.2541;.6565,-1.3393,.3228;-1.6207,-1.5865,-.281;-2.9742,-1.0849,-.3361;2.025,-.3879,.6982;1.4538,2.8308,-.4172;5.3283,-1.1905,.6902;-3.4003,2.3381,.1093;2.7062,.3222,.7687;3.6092,-.0543,.4542;-3.9234,-.6297,-.348;-3.788,.306,.0763;2.3865,1.0685,.1281;-4.5246,-1.1409,.2168;4.9446,-.6328,-.0007;5.5984,.0623,-.1588;1.7629,2.0278,-.858;.9578,1.5423,-1.1132;-3.3565,1.5913,.7222;-2.4088,1.4137,.8547;-1.4435,-2.2164,-.9915; 1.6018549 0.3917534 0.3526963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.82D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022006874649 -784.055562114297 -0.033555239649 -784.055711318077 -0.000149203779 -784.055860617060 -0.000149298983 -784.055868189852 -0.000007572791 -784.055868992268 -0.000000802416 -784.055869012894 -0.000000020626 -784.055869020748 -0.000000007855 -784.055869020795 -0.000000000047 -784.055869021 9 7.812978274337e+02 -3.175075043949e+03 9.453959185559e+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. PT2218.500S Wed Jun 28 22:16:00 2023 -24.65650 -24.65311 -24.65075 -19.19563 -19.19249 -19.15625 -19.15297 -19.15138 -19.13682 -6.85819 -1.20659 -1.16516 -1.16161 -1.09651 -1.09494 -1.04237 -1.03888 -1.03583 -1.02175 -0.59804 -0.59412 -0.58927 -0.58070 -0.57902 -0.55735 -0.55422 -0.55316 -0.53523 -0.50969 -0.50359 -0.45698 -0.44926 -0.43774 -0.42587 -0.42491 -0.41923 -0.41083 -0.40303 -0.40004 -0.39607 -0.38108 -0.37402 -0.35804 -0.35257 -0.34814 -0.33937 -0.01005 0.01033 0.01829 0.03225 0.04326 0.06351 0.08004 0.09895 0.10462 0.10679 0.11468 0.12663 0.12912 0.13709 0.14329 0.14833 0.14970 0.15445 0.15785 0.16916 0.17381 0.17827 0.18354 0.18439 0.19197 0.19863 0.20402 0.20903 0.21980 0.22051 0.22960 0.24507 0.24701 0.25491 0.25756 0.26363 0.26641 0.27517 0.27770 0.28702 0.29575 0.29804 0.30909 0.30932 0.32728 0.33539 0.34643 0.35029 0.36294 0.37933 0.38928 0.39228 0.40955 0.41994 0.42624 0.45777 0.46050 0.46603 0.46919 0.47872 0.48694 0.49245 0.49431 0.50167 0.50594 0.51686 0.52217 0.53291 0.55197 0.55371 0.56651 0.58679 0.59263 0.59886 0.61188 0.62551 0.63120 0.65194 0.66733 0.67071 0.67551 0.68686 0.69722 0.70955 0.72803 0.74137 0.75877 0.77627 0.78203 0.79646 0.80133 0.81174 0.81635 0.82460 0.83209 0.84484 0.85379 0.86301 0.87261 0.88561 0.90600 0.91392 0.93192 0.94475 0.94792 0.97400 0.97432 0.97833 0.98681 0.99298 1.00319 1.00952 1.01743 1.02308 1.02895 1.03929 1.06075 1.08340 1.09148 1.09621 1.09977 1.11426 1.12783 1.12930 1.13766 1.15315 1.15667 1.16532 1.17285 1.18709 1.19938 1.20968 1.21141 1.22463 1.23182 1.25331 1.26080 1.27129 1.27566 1.28714 1.29745 1.31013 1.31581 1.32845 1.33622 1.34648 1.35401 1.36066 1.37170 1.37892 1.40446 1.40853 1.42602 1.43822 1.44319 1.46244 1.47442 1.48163 1.50072 1.50513 1.51185 1.52421 1.52608 1.54775 1.56386 1.57196 1.59896 1.60510 1.60736 1.61441 1.62561 1.65125 1.65539 1.66113 1.66835 1.68310 1.68986 1.71007 1.73155 1.73658 1.76129 1.78774 1.79782 1.80396 1.84111 1.86741 1.89815 1.90903 1.95306 1.96743 1.98334 2.02921 2.03564 2.09774 2.15608 2.19761 2.20657 2.24000 2.25186 2.27688 2.28292 2.33965 2.35393 2.44388 2.50490 2.53129 2.59826 2.65578 2.67493 2.68850 2.70175 2.74147 2.74483 2.74850 2.76976 2.78275 2.78868 2.82623 2.84008 2.88967 2.91753 2.94151 2.97947 3.00094 3.01803 3.11320 3.13320 3.14630 3.15192 3.16550 3.20688 3.23349 3.24426 3.25499 3.27022 3.28519 3.28746 3.31249 3.32719 3.33928 3.36229 3.36930 3.39218 3.39683 3.42273 3.44025 3.44990 3.46843 3.47983 3.49800 3.50334 3.52339 3.55485 3.56361 3.58662 3.65895 3.70246 3.70828 3.73083 3.78232 3.87924 3.90723 3.92388 3.95284 3.97575 4.00907 4.01269 4.03307 4.04063 4.06080 4.10168 4.12806 4.13594 4.14801 4.15648 4.21390 4.23147 4.27566 4.29193 4.32644 4.32943 4.36770 4.42436 4.53053 4.54255 4.59215 4.59523 4.62799 4.65502 4.66075 4.67265 4.68727 4.70946 4.73676 4.74051 4.74796 4.75929 4.78153 4.80676 4.81620 4.83874 4.85292 4.87803 4.90700 4.91684 4.93123 4.94465 4.95505 4.97413 4.99217 5.02793 5.05616 5.06138 5.07493 5.08759 5.09356 5.09593 5.10217 5.11930 5.14815 5.15267 5.15894 5.17471 5.19297 5.21382 5.22153 5.25039 5.25932 5.27525 5.27938 5.29069 5.30354 5.35612 5.38861 5.39197 5.40283 5.40426 5.41637 5.44051 5.45022 5.46977 5.49607 5.50035 5.57072 5.57361 5.57927 5.60377 5.60921 5.62249 5.62851 5.65967 5.68250 5.70985 5.71698 5.73568 5.74071 5.75790 5.82556 5.83672 5.89383 5.94035 5.94733 6.14647 6.40437 6.44183 6.47032 6.52995 6.54306 6.57765 6.64225 6.64697 6.65192 6.65714 6.68959 6.69470 6.70317 6.70428 6.73262 6.75756 6.77464 6.79279 6.82054 6.85627 6.88272 6.93347 6.93834 6.96348 6.96873 6.98832 7.00382 7.00946 7.03301 7.06385 7.08673 7.09871 7.13919 7.14544 7.20874 7.31368 7.35074 7.37785 7.43536 7.46336 7.65967 8.05141 8.06030 14.35451 14.36281 14.37755 14.38306 14.38436 14.38818 14.39065 14.39473 14.39729 14.41027 14.41408 14.42212 14.43917 14.44347 14.45905 14.47026 14.47982 14.53818 14.64123 14.66031 14.66312 14.67717 14.81280 14.81901 14.90722 14.92914 14.96688 15.04409 15.04457 15.04755 16.02543 19.33378 19.34016 19.35228 19.36421 19.39344 19.39818 19.40626 19.42057 19.45989 19.52688 19.54518 19.55184 19.56696 19.62288 19.64456 49.93538 49.95518 49.98849 50.02733 50.03313 50.16249 66.97210 67.05346 67.06322 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 1.332028 -0.495320 -0.486658 -0.502471 -1.049933 0.723348 0.417582 0.299779 0.313423 0.302403 -0.765986 0.662175 -0.723685 0.658564 0.649925 0.321828 -0.636255 0.311719 -0.717773 0.394584 -0.712983 0.397547 0.306159 1.00000 1.3201 1.7994 0.4408 2.2748 35.0510 -39.3104 -65.1722 4.3661 10.6661 -0.3288 58.1948 -16.1665 -42.0283 4.3661 10.6661 -0.3288 159.6562 31.5809 0.6947 -21.5907 -36.1920 44.7452 5.0601 -11.6676 -8.2729 -2.5434 -138.7315 -372.5045 -227.2491 48.0253 172.0853 -6.0436 16.5337 16.2026 2.0132 -362.0991 -498.6640 -126.2214 -102.0672 52.7140 -1.7656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF24water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.055869 RMSD=7.215e-09 Dipole=0.766696,-0.4561256,-0.0714407 Quadrupole=37.0202973,-7.0815653,-29.938732,17.2746119,-7.9409349,-7.0665035 PG=C01 [X(B1F3H13O6)] 0 -0.7603457176 0.5068388651 -0.0691602367 0 -0.6872601569 -0.6242570559 -0.9127901722 0 -0.2213288474 0.1644630349 1.2028861248 0 0.0659744864 1.5397404596 -0.6261500414 0 -2.1355121869 0.9451014469 0.0153758067 0 -3.1716071624 -0.0430446841 0.2070964306 0 1.7139221838 1.1732802817 -0.8884468149 0 2.4561318925 -1.7608449478 0.7760059529 0 4.4083721394 3.2299535015 -1.1447334942 0 -2.1622429831 -3.3676718765 0.3632145334 0 2.6259718204 0.7980603105 -0.8644886337 0 3.2886677692 1.5546606718 -0.6535349075 0 -3.8554699076 -0.8334240268 0.3326574507 0 -3.3393701208 -1.6920010887 0.0675145875 0 2.6142320605 0.107124538 -0.0951006403 0 -4.592968389 -0.7128498371 -0.2865514143 0 4.2602395116 2.6912786485 -0.355148548 0 5.1335771817 2.3574173665 -0.1075422389 0 2.3993477548 -0.8392028396 1.0624699349 0 1.4587245945 -0.6845306668 1.263150843 0 -2.4037988609 -2.7829730417 -0.3682350467 0 -1.6050200572 -2.2632541183 -0.5656693147 0 -2.2517783152 1.7037429703 0.6018652778