Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF67 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:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2636;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5332;-2.8649,-.4872,1.6666;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141330/Gau-14327.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141330/" 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/ CONF67 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 1.3944 1.3911 1.4276 1.4638 1.7013 1.3841 0.9652 1.0709 0.9844 0.9653 0.965 0.9659 1.0401 1.0371 1.4682 1.0402 0.9695 1.4669 1.4806 0.9651 0.9657 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 22 109.9438 108.0069 112.6348 109.4042 107.6986 109.1183 116.2769 118.5248 113.1413 108.6628 108.6018 106.482 109.7189 108.5853 108.2232 107.7623 108.0922 104.6748 108.4381 106.564 104.3299 106.9888 106.5611 104.7753 108.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.355 180.8705 178.6936 177.9837 178.5382 177.2821 179.6676 179.3589 179.069 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 -64.4323 55.2218 172.8177 62.0324 -66.8976 -59.366 171.704 -178.0325 53.0375 -124.5845 -7.9197 36.7015 -80.2549 168.2122 51.2558 -87.8572 159.4058 155.8241 43.0871 -48.8778 61.8609 68.3754 179.114 -8.0772 104.1809 108.7852 -138.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 653.2920152027 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00163 0.00223 0.00396 0.00506 0.00601 0.01567 0.02067 0.02084 0.02351 0.02626 0.02904 0.03101 0.03210 0.03740 0.04357 0.04461 0.04791 0.05459 0.05951 0.06157 0.06556 0.06853 0.07229 0.09001 0.09303 0.09686 0.10311 0.10893 0.11313 0.11828 0.12130 0.12507 0.13279 0.14223 0.14426 0.15393 0.15842 0.15881 0.16224 0.16244 0.18320 0.21715 0.26194 0.33809 0.35188 0.38466 0.39708 0.41211 0.41627 0.42838 0.45853 0.49213 0.53515 0.54229 0.54298 0.54391 0.54408 0.54523 0.54578 0.54770 0.76945 1.01383 -2.82039339e-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 2.65483 2.70679 2.71116 2.73499 3.21855 2.72636 1.82538 1.99284 1.86459 1.83900 1.82776 1.83792 1.94427 1.95048 2.87387 1.95569 1.83452 2.84841 2.87033 1.82782 1.82722 1.82731 1.89660 1.88725 1.97957 1.88473 1.88509 1.92827 2.04669 2.04664 1.95928 1.92724 1.89663 1.83270 1.91727 1.83700 1.90093 1.89501 1.94440 1.83867 1.93359 1.77776 1.84355 1.94103 1.76433 1.84508 1.95508 3.04187 2.90057 3.13619 2.96500 2.99504 3.09129 3.12369 3.15487 3.11154 3.17670 -0.96243 1.08683 -3.13826 1.13734 -1.12158 -0.96583 3.05843 -3.02371 1.00056 -2.44257 -0.44057 0.54003 -1.48205 2.83722 0.81514 -1.60109 2.63843 2.68856 0.64489 0.00104 1.93645 2.00494 -2.34284 0.04342 1.97315 2.04188 -2.31157 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00010 -0.00008 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00006 -0.00006 -0.00020 0.00003 -0.00000 -0.00008 0.00019 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00008 -0.00002 -0.00005 0.00019 -0.00003 -0.00005 -0.00004 0.00005 0.00002 -0.00001 -0.00011 -0.00000 0.00005 0.00020 0.00000 -0.00012 -0.00016 -0.00001 -0.00012 0.00005 0.00000 -0.00005 0.00020 -0.00011 0.00008 0.00017 -0.00001 -0.00000 0.00002 -0.00013 -0.00010 -0.00012 0.00042 0.00022 0.00041 0.00021 0.00042 0.00021 0.00014 0.00003 -0.00047 -0.00049 -0.00041 -0.00043 0.00014 0.00017 0.00025 0.00028 -0.00020 -0.00015 -0.00030 -0.00025 0.00015 0.00004 0.00024 0.00014 -0.00004 -0.00003 -0.00001 0.00004 0.00009 -0.00008 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00005 -0.00006 -0.00019 0.00003 -0.00000 -0.00008 0.00018 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00008 -0.00003 -0.00005 0.00018 -0.00002 -0.00005 -0.00003 0.00005 0.00002 -0.00001 -0.00010 -0.00000 0.00004 0.00019 0.00000 -0.00012 -0.00015 -0.00001 -0.00012 0.00005 0.00000 -0.00005 0.00020 -0.00011 0.00007 0.00017 -0.00001 -0.00000 0.00002 -0.00011 -0.00008 -0.00010 0.00040 0.00021 0.00039 0.00020 0.00039 0.00020 0.00015 0.00005 -0.00048 -0.00051 -0.00044 -0.00047 0.00013 0.00015 0.00023 0.00026 -0.00021 -0.00017 -0.00031 -0.00027 0.00017 0.00007 0.00027 0.00017 2.65480 2.70676 2.71116 2.73502 3.21864 2.72628 1.82538 1.99284 1.86458 1.83899 1.82776 1.83792 1.94432 1.95042 2.87369 1.95572 1.83452 2.84833 2.87050 1.82782 1.82722 1.82731 1.89662 1.88725 1.97957 1.88474 1.88507 1.92826 2.04677 2.04661 1.95924 1.92743 1.89660 1.83266 1.91724 1.83706 1.90096 1.89500 1.94430 1.83867 1.93363 1.77795 1.84355 1.94091 1.76418 1.84507 1.95496 3.04192 2.90057 3.13614 2.96520 2.99493 3.09137 3.12387 3.15486 3.11154 3.17672 -0.96254 1.08675 -3.13837 1.13774 -1.12137 -0.96545 3.05863 -3.02332 1.00076 -2.44241 -0.44052 0.53955 -1.48256 2.83678 0.81467 -1.60097 2.63858 2.68879 0.64514 0.00083 1.93628 2.00463 -2.34311 0.04359 1.97322 2.04215 -2.31140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001166 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.410195e-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 1.4049 1.4324 1.4347 1.4473 1.7032 1.4427 0.9659 1.0546 0.9867 0.9732 0.9672 0.9726 1.0289 1.0321 1.5208 1.0349 0.9708 1.5073 1.5189 0.9672 0.9669 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.667 108.1313 113.4212 107.9873 108.0078 110.4818 117.2668 117.2639 112.2587 110.423 108.6688 105.0062 109.8514 105.2526 108.9155 108.5758 111.406 105.348 110.7865 101.8582 105.6276 111.213 101.0885 105.7151 112.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 22 1 1 10 8 22 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.2864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.1905 179.6906 169.8819 171.6033 177.118 178.9745 180.7607 178.2782 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 -55.1431 62.2708 -179.8092 65.165 -64.2616 -55.3382 175.2352 -173.2457 57.3277 -139.9487 -25.2425 30.9416 -84.9154 162.5609 46.7039 -91.7358 151.1706 154.043 36.9494 0.0596 110.9502 114.8744 -134.235 2.4878 113.0534 116.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194845004 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:-.1218,-.483,-.8038;.3769,-1.6992,-.3385;-.5853,.2792,.2635;.9428,.2104,-1.4548;-1.2304,-.6517,-1.7448;-2.3872,-1.2676,-1.2997;2.2526,.6724,-.4725;1.0418,.6326,2.4316;4.1176,3.4887,-.5331;-2.8649,-.4872,1.6667;2.9385,.8851,.2009;3.1309,1.9066,.1673;-3.2941,-1.7181,-.9513;-3.4595,-1.4144,.0298;2.5334,.6355,1.1224;-3.1725,-2.68,-.9466;3.4254,3.3443,.1237;3.8279,3.5991,.9631;1.9231,.2393,2.4119;1.7596,-.7114,2.3665;-3.6667,-.9602,1.4091;-4.3612,-.2898,1.4167;-.9628,-1.0614,-2.5768; 0.000000 1.394389 0.000000 1.391063 2.280925 0.000000 1.427614 2.283232 2.300585 0.000000 1.463846 2.378714 2.305648 2.355809 0.000000 2.448178 2.958116 2.843136 3.646554 1.384078 0.000000 2.661359 3.026734 2.958091 1.701262 3.937438 5.096693 0.000000 3.614734 3.681464 2.733642 3.910574 4.924857 5.412193 3.146640 0.000000 5.815505 6.398837 5.749126 4.655753 6.871039 8.094578 3.378317 5.138795 0.000000 3.691508 3.999805 2.784303 4.972761 3.786327 3.104303 5.666490 4.135317 8.330714 0.000000 3.499504 3.678512 3.576039 2.679491 4.850441 5.937089 0.984415 2.938874 2.950911 6.140835 0.000000 4.151369 4.565412 4.058104 3.208845 5.405744 6.532839 1.644394 3.333863 1.991719 6.627800 1.040075 0.000000 3.407415 3.721793 3.578072 4.682273 2.454746 1.070888 6.058876 5.980764 9.067425 2.924546 6.851929 7.461291 0.000000 3.564021 3.864481 3.344225 4.921780 2.949519 1.714341 6.102070 5.497297 9.042615 1.972976 6.800777 7.381170 1.040232 0.000000 3.465761 3.497974 3.254385 3.058295 4.903437 5.805267 1.619836 1.984662 3.659404 5.540545 1.037067 1.698568 6.618099 6.427316 0.000000 3.762146 3.732259 4.112799 5.054511 2.919403 1.654143 6.394964 6.336101 9.558695 3.425258 7.167332 7.874726 0.969543 1.624022 6.915977 0.000000 5.300176 5.911423 5.049806 4.298483 6.413721 7.555332 2.978261 4.285048 0.965047 7.525220 2.508195 1.468199 8.481501 8.369975 3.021774 8.998382 0.000000 5.948620 6.455714 5.566664 5.064962 7.140597 8.211783 3.620472 4.326572 1.527979 7.873136 2.955984 1.995858 9.091798 8.894540 3.237936 9.595845 0.965138 0.000000 3.878683 3.703198 3.302931 3.989201 5.293059 5.884406 2.935250 0.965327 4.903788 4.899788 2.517188 3.045799 6.508597 6.114051 1.480579 6.765185 4.139317 4.124980 0.000000 3.693563 3.194483 3.301885 4.014886 5.083902 5.562993 3.196455 1.525112 5.622090 4.682519 2.937294 3.683833 6.128708 5.761371 1.990052 6.259248 4.924802 4.982718 0.965733 0.000000 4.206053 4.466639 3.513333 5.551574 3.997238 3.011581 6.422181 5.074675 9.173876 0.965937 6.963696 7.481223 2.506952 1.466914 6.408563 2.958312 8.395230 8.783852 5.804361 5.515766 0.000000 4.789591 5.245621 3.988828 6.052111 4.464056 3.497406 6.945322 5.574306 9.485155 1.529862 7.492888 7.906775 2.964154 2.000367 6.962621 3.565327 8.689664 9.076961 6.384591 6.208419 0.965321 0.000000 2.045754 2.685379 3.163378 2.550897 0.965236 1.924152 4.215777 5.654325 7.119617 4.685520 5.169510 5.753016 2.916948 3.626612 5.365292 3.187505 6.779287 7.563137 5.908202 5.654140 4.817557 5.300228 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:-.4849,-.7753,.2091;-.5823,-.4801,1.5684;-.4219,.4022,-.5288;.7115,-1.5272,.0055;-1.6265,-1.5483,-.2827;-2.8869,-.98,-.2175;2.1728,-.7224,.3389;1.3816,2.3203,.2067;5.1374,-.8586,-1.2753;-2.6407,2.0733,-.7211;2.9397,-.1464,.5606;3.5909,-.1343,-.2502;-3.8595,-.5325,-.1948;-3.7629,.4817,-.4047;2.5576,.805,.7167;-4.2108,-.6162,.705;4.5285,-.1172,-1.38;5.0841,.6682,-1.3037;1.9626,2.1395,.9562;1.3626,2.0502,1.7076;-3.5919,1.9058,-.7121;-3.8789,2.0666,-1.6196;-1.6696,-2.4386,.0875; 1.3140001 0.3867928 0.3499343 -24.65449 -24.64350 -24.64173 -19.18608 -19.18562 -19.16010 -19.16010 -19.15895 -19.13520 -6.85674 -1.20668 -1.16348 -1.15737 -1.09122 -1.08948 -1.05053 -1.04746 -1.04323 -1.02005 -0.59575 -0.58627 -0.58573 -0.58127 -0.57567 -0.55931 -0.55856 -0.55718 -0.53532 -0.50837 -0.50302 -0.45587 -0.44884 -0.43308 -0.42874 -0.42372 -0.41615 -0.40923 -0.40241 -0.39506 -0.39024 -0.37310 -0.37021 -0.36031 -0.35619 -0.35144 -0.33442 -0.01118 0.00854 0.01724 0.02973 0.04537 0.06230 0.08362 0.09009 0.10578 0.10985 0.11743 0.12881 0.13317 0.13800 0.13984 0.14672 0.14932 0.15961 0.16095 0.16243 0.17157 0.17669 0.18684 0.18877 0.19714 0.20402 0.20734 0.21424 0.21761 0.22767 0.23285 0.24607 0.25926 0.26271 0.26899 0.27183 0.28135 0.28385 0.28940 0.29073 0.30116 0.30736 0.32417 0.32939 0.33705 0.34250 0.34879 0.35658 0.37292 0.38935 0.39352 0.42067 0.43315 0.46546 0.46943 0.47878 0.48558 0.48933 0.49666 0.49922 0.51379 0.52637 0.53165 0.54120 0.54774 0.56071 0.57268 0.59756 0.60674 0.61240 0.64681 0.65097 0.66820 0.76052 0.88816 0.90075 0.90620 0.91263 0.92069 0.94401 0.96654 0.97791 0.98317 0.98788 0.99643 1.00488 1.01116 1.01892 1.02760 1.05238 1.07333 1.09684 1.10443 1.14172 1.15557 1.19478 1.20996 1.23487 1.23866 1.25225 1.26948 1.28129 1.29005 1.30324 1.31123 1.34366 1.36447 1.38030 1.39568 1.40732 1.41603 1.42165 1.42828 1.43588 1.44666 1.45020 1.46323 1.47804 1.49630 1.52584 1.54030 1.57479 1.58648 1.59565 1.61959 1.62893 1.65117 1.65652 1.67149 1.69061 1.71374 1.73741 1.81640 1.82994 1.85962 1.87942 1.92550 1.93363 1.95612 1.96200 1.98376 2.00849 2.01217 2.02033 2.04064 2.04560 2.06319 2.12706 2.13800 2.23069 2.25086 2.28534 2.32208 2.33575 2.35038 2.38278 2.46456 2.55562 2.55836 2.58235 2.59788 2.61606 2.63402 2.63820 2.65441 2.73385 2.76986 2.79575 2.82046 2.82294 3.08875 3.09436 3.12777 3.13423 3.16012 3.16923 3.18328 3.19578 3.25726 3.26187 3.27253 3.27630 3.28176 3.28567 3.29369 3.29790 3.47163 3.49693 3.49771 3.63761 3.68215 3.70559 3.77153 3.77385 3.79729 3.80790 3.81883 3.83015 3.83612 3.84445 3.85847 3.86177 3.87554 3.88272 3.88823 3.91600 3.91983 3.96386 3.97502 4.09893 4.23883 4.26307 4.38139 4.64375 4.66115 4.93996 4.94487 4.95880 5.00380 5.09690 5.11125 5.25718 5.33109 5.35464 5.37984 5.52732 5.57399 5.57779 5.57984 5.68096 5.71626 5.80370 5.85655 6.28978 6.29962 6.37158 6.41600 6.41754 6.48678 6.53885 6.57598 6.61876 14.55752 49.83484 49.83936 49.87394 49.88086 49.89595 49.92917 66.83319 66.83654 66.84260 1-A. 1.2647 3.4399 -1.6551 4.0214 30.1432 -44.5310 -57.8599 -0.4081 -5.6821 -6.2906 54.2258 -20.4485 -33.7773 -0.4081 -5.6821 -6.2906 159.3786 -2.6190 -1.9583 -14.6840 -5.8074 -61.3149 -16.9786 21.1958 -9.5980 28.9483 -517.9370 -531.6480 -289.9730 -69.4092 -323.5687 -2.5241 -44.6541 50.2588 -5.5591 -435.7522 -375.8629 -114.8268 -113.5626 5.1643 -35.5309 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; 0.000000 1.404878 0.000000 1.432369 2.305106 0.000000 1.434685 2.299233 2.319309 0.000000 1.447292 2.384268 2.329826 2.367717 0.000000 2.467617 3.004761 2.832098 3.699646 1.442725 0.000000 2.682927 2.966155 3.047932 1.703185 3.954911 5.145110 0.000000 2.821629 2.958790 1.908085 3.227303 4.092888 4.565953 2.854965 0.000000 6.027024 6.433269 6.093555 4.807330 7.133273 8.403352 3.472313 5.463941 0.000000 3.001195 3.449582 1.936542 4.194991 3.276760 2.818852 4.913383 2.853866 7.865314 0.000000 3.483799 3.562861 3.608740 2.671663 4.838314 5.936429 0.986697 2.853134 3.039350 5.340144 0.000000 4.208751 4.496884 4.214331 3.217253 5.479225 6.636393 1.637695 3.468020 2.078940 5.959151 1.028865 0.000000 3.385383 3.751603 3.472536 4.692088 2.493505 1.054563 6.051857 5.074988 9.319971 2.819959 6.782044 7.499618 0.000000 3.407695 3.760519 3.086908 4.771504 2.891295 1.660529 5.937161 4.497378 9.147662 1.944687 6.562963 7.266524 1.034904 0.000000 3.386325 3.410301 3.158501 2.967086 4.808568 5.714339 1.601964 1.965100 3.731408 4.675197 1.032149 1.686750 6.449927 6.088167 0.000000 3.802162 3.830553 4.059845 5.142431 2.994041 1.648719 6.445002 5.497296 9.822667 3.398177 7.149516 7.948878 0.970785 1.628970 6.824353 0.000000 5.453705 5.930285 5.344749 4.345927 6.597935 7.796051 3.008368 4.652283 0.967210 7.046376 2.549608 1.520788 8.666968 8.422275 3.060464 9.206277 0.000000 6.063207 6.476974 5.778199 5.085766 7.270345 8.384275 3.667729 4.818867 1.538274 7.335817 3.034079 2.071813 9.196902 8.858007 3.304104 9.739360 0.967243 0.000000 3.584769 3.563601 2.833374 3.725038 4.940455 5.497949 2.882136 0.973158 5.020044 3.780320 2.544087 3.078500 6.025021 5.448495 1.518911 6.404728 4.221491 4.245232 0.000000 3.986098 3.624844 3.356027 4.289483 5.337365 5.762535 3.447414 1.545621 5.656768 4.030934 3.050247 3.712530 6.208158 5.610079 2.074819 6.455909 4.932452 4.910563 0.966926 0.000000 3.722898 4.043165 2.845482 5.013679 3.731901 2.894106 5.825754 3.748729 8.834248 0.972584 6.266894 6.916839 2.532384 1.507314 5.596393 3.022074 8.018690 8.302355 4.644562 4.782414 0.000000 4.395758 4.894883 3.378325 5.585689 4.316059 3.483213 6.399358 4.260916 9.207562 1.546095 6.827568 7.377724 3.052437 2.073614 6.137339 3.659490 8.352334 8.594862 5.129807 5.356982 0.966972 0.000000 2.021586 2.661693 3.189264 2.582325 0.965947 1.996771 4.211823 4.827994 7.330533 4.204309 5.143218 5.790366 3.006512 3.613908 5.275384 3.310878 6.907168 7.654912 5.605405 5.962937 4.605664 5.218174 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:-.5515,-.8139,.1319;-.5953,-.6372,1.5249;-.5485,.4746,-.4938;.6821,-1.4687,-.1965;-1.676,-1.5615,-.3888;-2.9814,-.9583,-.2728;2.1222,-.7345,.34;.673,1.7244,.2723;5.4043,-.7929,-.792;-2.0558,1.6885,-.5626;2.8206,-.114,.6576;3.5967,-.1182,-.0179;-3.8929,-.4283,-.2518;-3.6302,.5688,-.3396;2.3692,.8141,.6671;-4.3148,-.562,.6123;4.7344,-.1359,-1.0269;5.1994,.7122,-1.0349;1.5227,2.0732,.5936;1.3427,2.4257,1.4758;-2.9944,1.9286,-.4771;-3.2321,2.3573,-1.3106;-1.6943,-2.4702,-.0615; 1.4376686 0.4168445 0.3669656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.74D-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 4.97559896e-01 1.35335637e+00 -6.51161814e-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 -0.006357598 0.000331563 -0.006118052 0.003394370 -0.008671758 0.002949169 -0.003015395 0.005561446 0.008288377 0.005840565 0.004053134 -0.003248471 -0.000043828 0.000283908 -0.002175269 0.001036471 -0.000177620 -0.000081927 -0.000534115 -0.000548402 -0.000924877 -0.002638899 0.001519700 0.000242062 0.001726864 0.001114206 -0.002520740 0.002489833 0.000637954 0.000996014 0.000128358 0.000258662 -0.000174984 -0.000137364 -0.002698125 0.000376663 -0.001770919 -0.001030405 0.000951409 0.000466155 -0.000707531 -0.002372973 0.000536862 0.000348101 -0.001655248 -0.000455133 -0.000506756 -0.000386234 -0.000728776 0.001012275 -0.000497792 0.000093590 0.001149892 0.002847221 0.000928706 -0.000054230 0.001447053 0.000278661 -0.002679623 0.000336875 -0.000128442 -0.000323353 0.001373494 -0.002360098 0.001302789 0.000535726 0.001250129 -0.000175827 -0.000187495 0.008671758 0.002506798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016868782153 -784.016872431562 -0.000003649409 -784.016872446630 -0.000000015068 -784.016872464746 -0.000000018116 -784.016872465302 -0.000000000556 -784.016872465308 -0.000000000006 -784.016872465 6 7.814068117133e+02 -3.180752442634e+03 9.480083666867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12674.100S Wed Jun 28 13:07:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.977531 -0.429411 -0.432957 -0.469070 -0.835998 0.612850 0.381681 0.320202 0.345734 0.345308 -0.672441 0.571370 -0.659211 0.546784 0.529134 0.363051 -0.635388 0.342579 -0.573315 0.316667 -0.624827 0.342185 0.337542 1.00000 -24.66086 -24.65893 -24.64592 -19.19654 -19.19315 -19.15669 -19.15362 -19.15199 -19.13887 -6.86821 -1.21048 -1.17049 -1.16142 -1.09795 -1.09614 -1.04356 -1.04043 -1.03733 -1.02479 -0.60024 -0.59650 -0.59058 -0.58159 -0.58121 -0.55845 -0.55569 -0.55392 -0.53673 -0.51122 -0.50843 -0.45583 -0.44836 -0.43690 -0.43153 -0.42815 -0.41768 -0.41277 -0.40453 -0.39902 -0.39850 -0.38074 -0.37577 -0.35745 -0.35243 -0.34828 -0.33846 -0.00965 0.01044 0.01933 0.03304 0.04446 0.06734 0.08002 0.09548 0.10737 0.11229 0.11858 0.13010 0.13425 0.13665 0.13935 0.14617 0.15391 0.16457 0.16873 0.17119 0.17511 0.18003 0.18628 0.18761 0.19487 0.20909 0.21060 0.21766 0.22609 0.23305 0.24059 0.24816 0.25496 0.25736 0.25933 0.27014 0.27556 0.27845 0.28438 0.29874 0.31083 0.31357 0.32428 0.32746 0.33438 0.34158 0.34594 0.35769 0.38457 0.38813 0.41491 0.42407 0.44401 0.46431 0.47253 0.48099 0.48785 0.48910 0.49937 0.50405 0.50902 0.52277 0.53281 0.53795 0.54394 0.54876 0.57911 0.59218 0.62104 0.62901 0.64883 0.66757 0.66796 0.75034 0.88844 0.90102 0.91640 0.92372 0.94253 0.94653 0.95386 0.98028 0.98485 0.99030 1.00625 1.01256 1.02719 1.03401 1.04028 1.07027 1.08370 1.09368 1.10801 1.15564 1.17461 1.18088 1.20657 1.22483 1.24887 1.26345 1.28226 1.28435 1.29177 1.29676 1.33586 1.35582 1.35637 1.37622 1.38219 1.39013 1.40110 1.41409 1.41754 1.43106 1.43924 1.44737 1.46137 1.46776 1.48481 1.49076 1.53014 1.57273 1.57624 1.59631 1.60355 1.61556 1.64668 1.65066 1.67520 1.69773 1.73132 1.75080 1.80065 1.83054 1.86398 1.87138 1.92304 1.93000 1.96065 1.97195 1.99629 2.00457 2.03061 2.04737 2.04927 2.10190 2.11655 2.15832 2.17884 2.21820 2.24486 2.25594 2.29347 2.35779 2.37246 2.39813 2.45255 2.55432 2.56199 2.56625 2.62065 2.63615 2.63948 2.68676 2.70827 2.72962 2.75453 2.77767 2.79831 2.80741 3.08934 3.09977 3.11618 3.12669 3.13357 3.15057 3.18291 3.19246 3.21853 3.24925 3.25018 3.27671 3.28096 3.28667 3.31672 3.32064 3.46695 3.48338 3.50348 3.65650 3.68841 3.70302 3.76691 3.77665 3.79766 3.80403 3.81502 3.82087 3.83073 3.84027 3.85142 3.86108 3.86600 3.87557 3.88534 3.90568 3.91494 3.94811 3.95995 4.08455 4.20222 4.22842 4.35457 4.63967 4.65131 4.94403 4.94934 4.96373 5.00881 5.09127 5.10423 5.26273 5.33754 5.34520 5.36766 5.52096 5.57862 5.60013 5.60607 5.65181 5.67645 5.75124 5.76552 6.29030 6.30825 6.36940 6.41897 6.42715 6.53944 6.55261 6.58690 6.63783 14.52805 49.82493 49.83389 49.86483 49.87617 49.89281 49.92521 66.82474 66.83300 66.83653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996291 -0.421631 -0.480493 -0.456483 -0.799308 0.582690 0.373717 0.342524 0.345671 0.351669 -0.613996 0.564991 -0.600396 0.522993 0.512377 0.371000 -0.648171 0.342142 -0.648008 0.334353 -0.657675 0.345753 0.339990 1.00000 5.47813135e-01 9.17993749e-01 9.49361339e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3924 2.3333 0.2413 2.7279 33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934 57.7519 -21.2210 -36.5309 3.1598 -1.3618 -2.7934 177.6250 -6.7209 0.2102 -13.2432 -3.0999 -16.4029 -10.7935 24.3613 1.6080 27.5966 -147.8834 -509.9200 -235.5797 -9.3973 -258.9416 10.3184 -11.0235 31.5515 2.6104 -373.0948 -419.4419 -96.3080 -90.3674 42.0508 -7.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0168725 6.21E-9 1.424E-5 23.2217361,-7.5866937,-15.6350424,30.4495145,4.9330632,7.3354313 C01 [X(B1F3H13O6)] 0.3680248 0.2693276 0.9715169 0.000015210 -0.000006061 0.000015653 0.000003856 0.000011862 -0.000012124 0.000001808 -0.000005918 -0.000006789 0.000004358 0.000012233 0.000007261 -0.000015269 -0.000008219 -0.000032388 0.000010272 0.000006716 -0.000006600 0.000001621 0.000006281 0.000011217 -0.000006576 -0.000005741 0.000007010 -0.000007705 0.000015090 0.000030262 -0.000000080 -0.000014677 -0.000015558 -0.000012471 0.000011173 0.000023084 0.000003429 0.000023973 0.000012248 0.000020294 -0.000009919 -0.000022232 0.000006204 -0.000006661 -0.000017138 0.000009850 -0.000001460 -0.000001564 0.000007303 -0.000005604 -0.000025683 -0.000016535 0.000003639 0.000033709 -0.000015646 0.000011848 0.000028121 -0.000022311 -0.000000764 0.000007081 -0.000005782 -0.000008319 -0.000000529 -0.000000242 -0.000020094 -0.000007379 -0.000008993 -0.000021148 -0.000020210 0.000027406 0.000011770 -0.000007453 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF67 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; Optimization basicity/ CONF67 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/CONF67/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 1.4049 1.4324 1.4347 1.4473 1.7032 1.4427 0.9659 1.0546 0.9867 0.9732 0.9672 0.9726 1.0289 1.0321 1.5208 1.0349 0.9708 1.5073 1.5189 0.9672 0.9669 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.667 108.1313 113.4212 107.9873 108.0078 110.4818 117.2668 117.2639 112.2587 110.423 108.6688 105.0062 109.8514 105.2526 108.9155 108.5758 111.406 105.348 110.7865 101.8582 105.6276 111.213 101.0885 105.7151 112.0178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.1905 179.6906 169.8819 171.6033 177.118 178.9745 180.7607 178.2782 182.0115 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 -55.1431 62.2708 -179.8092 65.165 -64.2616 -55.3382 175.2352 -173.2457 57.3277 -139.9487 -25.2425 30.9416 -84.9154 162.5609 46.7039 -91.7358 151.1706 154.043 36.9494 0.0596 110.9502 114.8744 -134.235 2.4878 113.0534 116.9914 -132.4431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00108 0.00154 0.00243 0.00330 0.00443 0.00625 0.01019 0.01186 0.01328 0.01352 0.01535 0.01688 0.01833 0.02086 0.02220 0.02415 0.02552 0.02599 0.02755 0.02912 0.03178 0.03664 0.03833 0.04111 0.04188 0.04217 0.04548 0.05043 0.05526 0.06009 0.07258 0.07563 0.07819 0.08179 0.08454 0.08856 0.08943 0.09027 0.09198 0.10150 0.13783 0.16292 0.18730 0.24342 0.25902 0.28914 0.30936 0.34490 0.34551 0.35952 0.38671 0.43916 0.48543 0.49337 0.50839 0.52026 0.52142 0.52169 0.52178 0.52183 0.65749 0.78729 Angle between quadratic step and forces= 71.67 degrees. 1 2 0.00097264 0.00000092 0.00000028 0.00000002 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 2.65483 2.70679 2.71116 2.73499 3.21855 2.72636 1.82538 1.99284 1.86459 1.83900 1.82776 1.83792 1.94427 1.95048 2.87387 1.95569 1.83452 2.84841 2.87033 1.82782 1.82722 1.82731 1.89660 1.88725 1.97957 1.88473 1.88509 1.92827 2.04669 2.04664 1.95928 1.92724 1.89663 1.83270 1.91727 1.83700 1.90093 1.89501 1.94440 1.83867 1.93359 1.77776 1.84355 1.94103 1.76433 1.84508 1.95508 3.04187 2.90057 3.13619 2.96500 2.99504 3.09129 3.12369 3.15487 3.11154 3.17670 -0.96243 1.08683 -3.13826 1.13734 -1.12158 -0.96583 3.05843 -3.02371 1.00056 -2.44257 -0.44057 0.54003 -1.48205 2.83722 0.81514 -1.60109 2.63843 2.68856 0.64489 0.00104 1.93645 2.00494 -2.34284 0.04342 1.97315 2.04188 -2.31157 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00002 0.00009 0.00000 -0.00014 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00017 -0.00019 -0.00069 0.00000 -0.00001 -0.00002 0.00070 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00003 -0.00002 0.00003 -0.00003 0.00024 -0.00012 -0.00014 0.00042 0.00012 -0.00006 0.00007 0.00020 0.00009 0.00007 -0.00012 0.00002 0.00019 0.00008 -0.00006 -0.00036 -0.00026 -0.00001 -0.00037 0.00025 -0.00025 0.00004 0.00024 -0.00021 0.00003 -0.00006 -0.00013 -0.00009 0.00014 0.00076 0.00082 0.00082 0.00109 0.00072 0.00102 0.00065 0.00105 0.00068 -0.00070 -0.00066 -0.00176 -0.00205 -0.00172 -0.00201 -0.00060 -0.00065 -0.00065 -0.00069 0.00004 -0.00014 0.00010 -0.00007 0.00079 0.00056 0.00111 0.00088 -0.00006 -0.00004 0.00002 0.00009 0.00000 -0.00014 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00017 -0.00019 -0.00069 0.00000 -0.00001 -0.00002 0.00070 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00003 -0.00002 0.00003 -0.00003 0.00024 -0.00012 -0.00014 0.00042 0.00012 -0.00006 0.00007 0.00020 0.00009 0.00007 -0.00012 0.00002 0.00019 0.00008 -0.00006 -0.00036 -0.00026 -0.00001 -0.00038 0.00025 -0.00025 0.00004 0.00024 -0.00021 0.00003 -0.00006 -0.00013 -0.00009 0.00014 0.00076 0.00082 0.00082 0.00109 0.00072 0.00102 0.00065 0.00105 0.00068 -0.00070 -0.00066 -0.00176 -0.00205 -0.00172 -0.00201 -0.00060 -0.00065 -0.00065 -0.00069 0.00004 -0.00014 0.00010 -0.00007 0.00079 0.00056 0.00111 0.00088 2.65478 2.70675 2.71118 2.73508 3.21855 2.72621 1.82538 1.99286 1.86459 1.83899 1.82777 1.83792 1.94444 1.95029 2.87318 1.95569 1.83451 2.84839 2.87103 1.82783 1.82723 1.82732 1.89665 1.88725 1.97954 1.88471 1.88512 1.92824 2.04693 2.04652 1.95915 1.92766 1.89675 1.83264 1.91734 1.83720 1.90102 1.89508 1.94428 1.83869 1.93378 1.77784 1.84349 1.94067 1.76407 1.84507 1.95471 3.04212 2.90032 3.13623 2.96524 2.99483 3.09132 3.12364 3.15474 3.11145 3.17684 -0.96167 1.08765 -3.13744 1.13844 -1.12085 -0.96482 3.05908 -3.02266 1.00124 -2.44326 -0.44123 0.53828 -1.48410 2.83550 0.81313 -1.60170 2.63778 2.68791 0.64419 0.00107 1.93630 2.00504 -2.34292 0.04421 1.97371 2.04299 -2.31069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002865 0.000973 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.936573e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.3294195465 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) -0.0207400428 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.404878 0.000000 1.432369 2.305106 0.000000 1.434685 2.299233 2.319309 0.000000 1.447292 2.384268 2.329826 2.367717 0.000000 2.467617 3.004761 2.832098 3.699646 1.442725 0.000000 2.682927 2.966155 3.047932 1.703185 3.954911 5.145110 0.000000 2.821629 2.958790 1.908085 3.227303 4.092888 4.565953 2.854965 0.000000 6.027024 6.433269 6.093555 4.807330 7.133273 8.403352 3.472313 5.463941 0.000000 3.001195 3.449582 1.936542 4.194991 3.276760 2.818852 4.913383 2.853866 7.865314 0.000000 3.483799 3.562861 3.608740 2.671663 4.838314 5.936429 0.986697 2.853134 3.039350 5.340144 0.000000 4.208751 4.496884 4.214331 3.217253 5.479225 6.636393 1.637695 3.468020 2.078940 5.959151 1.028865 0.000000 3.385383 3.751603 3.472536 4.692088 2.493505 1.054563 6.051857 5.074988 9.319971 2.819959 6.782044 7.499618 0.000000 3.407695 3.760519 3.086908 4.771504 2.891295 1.660529 5.937161 4.497378 9.147662 1.944687 6.562963 7.266524 1.034904 0.000000 3.386325 3.410301 3.158501 2.967086 4.808568 5.714339 1.601964 1.965100 3.731408 4.675197 1.032149 1.686750 6.449927 6.088167 0.000000 3.802162 3.830553 4.059845 5.142431 2.994041 1.648719 6.445002 5.497296 9.822667 3.398177 7.149516 7.948878 0.970785 1.628970 6.824353 0.000000 5.453705 5.930285 5.344749 4.345927 6.597935 7.796051 3.008368 4.652283 0.967210 7.046376 2.549608 1.520788 8.666968 8.422275 3.060464 9.206277 0.000000 6.063207 6.476974 5.778199 5.085766 7.270345 8.384275 3.667729 4.818867 1.538274 7.335817 3.034079 2.071813 9.196902 8.858007 3.304104 9.739360 0.967243 0.000000 3.584769 3.563601 2.833374 3.725038 4.940455 5.497949 2.882136 0.973158 5.020044 3.780320 2.544087 3.078500 6.025021 5.448495 1.518911 6.404728 4.221491 4.245232 0.000000 3.986098 3.624844 3.356027 4.289483 5.337365 5.762535 3.447414 1.545621 5.656768 4.030934 3.050247 3.712530 6.208158 5.610079 2.074819 6.455909 4.932452 4.910563 0.966926 0.000000 3.722898 4.043165 2.845482 5.013679 3.731901 2.894106 5.825754 3.748729 8.834248 0.972584 6.266894 6.916839 2.532384 1.507314 5.596393 3.022074 8.018690 8.302355 4.644562 4.782414 0.000000 4.395758 4.894883 3.378325 5.585689 4.316059 3.483213 6.399358 4.260916 9.207562 1.546095 6.827568 7.377724 3.052437 2.073614 6.137339 3.659490 8.352334 8.594862 5.129807 5.356982 0.966972 0.000000 2.021586 2.661693 3.189264 2.582325 0.965947 1.996771 4.211823 4.827994 7.330533 4.204309 5.143218 5.790366 3.006512 3.613908 5.275384 3.310878 6.907168 7.654912 5.605405 5.962937 4.605664 5.218174 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:-.5515,-.8139,.1319;-.5953,-.6372,1.5249;-.5485,.4746,-.4938;.6821,-1.4687,-.1965;-1.676,-1.5615,-.3888;-2.9814,-.9583,-.2728;2.1222,-.7345,.34;.673,1.7244,.2723;5.4043,-.7929,-.792;-2.0558,1.6885,-.5626;2.8206,-.114,.6576;3.5967,-.1182,-.0179;-3.8929,-.4283,-.2518;-3.6302,.5688,-.3396;2.3692,.8141,.6671;-4.3148,-.562,.6123;4.7344,-.1359,-1.0269;5.1994,.7122,-1.0349;1.5227,2.0732,.5936;1.3427,2.4257,1.4758;-2.9944,1.9286,-.4771;-3.2321,2.3573,-1.3106;-1.6943,-2.4702,-.0615; 1.4376686 0.4168445 0.3669656 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= 2.74D-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 -784.016872465310 -784.016872465 1 7.814068062013e+02 -3.180752433131e+03 9.480083626956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.91D+01 8.65D-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 1.62D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.97D-02 2.40D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.99D-05 7.84D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D-07 3.62D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-10 9.82D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.43D-13 3.10D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.38D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.963 -1.590 80.932 -1.930 -0.290 71.057 77.740 -1.530 77.231 -1.583 -0.611 68.845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3152.700S Wed Jun 28 13:14:00 2023 -24.66086 -24.65893 -24.64592 -19.19654 -19.19315 -19.15669 -19.15362 -19.15199 -19.13887 -6.86821 -1.21048 -1.17049 -1.16142 -1.09795 -1.09614 -1.04356 -1.04043 -1.03732 -1.02479 -0.60024 -0.59650 -0.59058 -0.58159 -0.58121 -0.55845 -0.55569 -0.55392 -0.53673 -0.51122 -0.50843 -0.45583 -0.44836 -0.43690 -0.43152 -0.42815 -0.41768 -0.41277 -0.40453 -0.39902 -0.39850 -0.38074 -0.37577 -0.35745 -0.35243 -0.34828 -0.33846 -0.00965 0.01044 0.01933 0.03304 0.04446 0.06734 0.08002 0.09548 0.10737 0.11229 0.11858 0.13010 0.13425 0.13665 0.13935 0.14617 0.15391 0.16457 0.16873 0.17119 0.17511 0.18003 0.18628 0.18761 0.19487 0.20909 0.21060 0.21766 0.22609 0.23305 0.24059 0.24816 0.25496 0.25736 0.25933 0.27014 0.27556 0.27845 0.28438 0.29874 0.31083 0.31357 0.32428 0.32746 0.33438 0.34158 0.34594 0.35769 0.38457 0.38813 0.41491 0.42407 0.44401 0.46431 0.47253 0.48099 0.48785 0.48910 0.49937 0.50405 0.50902 0.52277 0.53281 0.53795 0.54394 0.54876 0.57911 0.59218 0.62104 0.62901 0.64883 0.66757 0.66796 0.75034 0.88844 0.90102 0.91640 0.92372 0.94253 0.94653 0.95386 0.98028 0.98486 0.99030 1.00625 1.01256 1.02719 1.03401 1.04028 1.07027 1.08370 1.09368 1.10801 1.15564 1.17461 1.18088 1.20657 1.22483 1.24887 1.26345 1.28226 1.28435 1.29177 1.29676 1.33586 1.35582 1.35637 1.37622 1.38219 1.39013 1.40110 1.41409 1.41754 1.43106 1.43924 1.44737 1.46137 1.46776 1.48481 1.49076 1.53014 1.57273 1.57624 1.59631 1.60355 1.61556 1.64668 1.65066 1.67520 1.69773 1.73132 1.75080 1.80065 1.83054 1.86398 1.87138 1.92304 1.93000 1.96065 1.97195 1.99629 2.00457 2.03061 2.04737 2.04927 2.10190 2.11656 2.15832 2.17884 2.21820 2.24486 2.25594 2.29347 2.35779 2.37246 2.39813 2.45255 2.55432 2.56199 2.56625 2.62065 2.63615 2.63948 2.68676 2.70827 2.72962 2.75453 2.77767 2.79831 2.80741 3.08934 3.09977 3.11618 3.12669 3.13357 3.15057 3.18291 3.19246 3.21853 3.24925 3.25018 3.27671 3.28096 3.28667 3.31672 3.32064 3.46695 3.48338 3.50348 3.65650 3.68841 3.70302 3.76691 3.77665 3.79766 3.80403 3.81502 3.82087 3.83073 3.84027 3.85142 3.86108 3.86600 3.87557 3.88534 3.90568 3.91494 3.94811 3.95995 4.08455 4.20222 4.22842 4.35457 4.63967 4.65131 4.94403 4.94934 4.96373 5.00881 5.09127 5.10423 5.26273 5.33754 5.34520 5.36766 5.52096 5.57862 5.60013 5.60607 5.65181 5.67645 5.75124 5.76552 6.29030 6.30826 6.36940 6.41897 6.42715 6.53944 6.55261 6.58690 6.63783 14.52805 49.82493 49.83389 49.86483 49.87617 49.89281 49.92521 66.82474 66.83300 66.83654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996291 -0.421631 -0.480493 -0.456483 -0.799308 0.582690 0.373717 0.342524 0.345671 0.351669 -0.613996 0.564991 -0.600396 0.522993 0.512378 0.371000 -0.648171 0.342142 -0.648008 0.334353 -0.657675 0.345753 0.339990 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.996291 -0.421631 -0.480493 -0.456483 -0.459318 0.837089 0.876286 0.039642 0.028869 0.039747 1.00000 5.47813251e-01 9.17993802e-01 9.49360548e-02 8.29632535e+01 -1.59022935e+00 8.09321241e+01 -1.93008006e+00 -2.90256115e-01 7.10570022e+01 -21.8907 -0.0012 -0.0011 -0.0006 8.3832 18.2219 25.7677 34.2006 37.9319 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 -784.0168725 1.056E-9 1.424E-5 0.1723732 0.190987 -783.8258855 -783.8249413 -783.8928416 23.2217351,-7.5866926,-15.6350424,30.4495149,4.9330625,7.3354306 C01 [X(B1F3H13O6)] 0.3680248 0.2693278 0.9715169 2.4374513 0.0820428 0.1184979 0.0588977 2.2726947 0.0710909 0.1238046 0.0118898 2.2902733 -0.784234 0.2605526 -0.1179361 0.2670478 -1.0869819 0.1405283 -0.1242769 0.163125 -0.6659447 -0.8394789 0.0453694 0.1709078 0.0718952 -0.7077005 -0.2488315 0.1765082 -0.2538829 -1.221386 -1.2243399 -0.4391257 0.0329219 -0.4097928 -0.8678738 0.1031064 0.0596829 0.1091068 -0.7550266 -1.5172421 -0.3337632 -0.1964366 -0.3526516 -0.9416056 0.0715226 -0.2141428 0.0484279 -1.1220115 1.3784053 0.5434922 -0.4369914 0.5729009 0.6766341 -0.2909138 -0.482371 -0.291391 0.5879838 0.7788599 0.1313964 0.2562741 0.1023226 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0.000011152 0.000023082 0.000003438 0.000024007 0.000012248 0.000020311 -0.000009922 -0.000022225 0.000006202 -0.000006666 -0.000017155 0.000009834 -0.000001463 -0.000001540 0.000007301 -0.000005591 -0.000025683 -0.000016525 0.000003636 0.000033713 -0.000015647 0.000011844 0.000028110 -0.000022306 -0.000000778 0.000007075 -0.000005786 -0.000008304 -0.000000534 -0.000000240 -0.000020082 -0.000007379 -0.000008987 -0.000021148 -0.000020213 0.000027406 0.000011769 -0.000007460 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; 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/ CONF67 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 46 667.3294195465 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) -0.0207400428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404878 0.000000 1.432369 2.305106 0.000000 1.434685 2.299233 2.319309 0.000000 1.447292 2.384268 2.329826 2.367717 0.000000 2.467617 3.004761 2.832098 3.699646 1.442725 0.000000 2.682927 2.966155 3.047932 1.703185 3.954911 5.145110 0.000000 2.821629 2.958790 1.908085 3.227303 4.092888 4.565953 2.854965 0.000000 6.027024 6.433269 6.093555 4.807330 7.133273 8.403352 3.472313 5.463941 0.000000 3.001195 3.449582 1.936542 4.194991 3.276760 2.818852 4.913383 2.853866 7.865314 0.000000 3.483799 3.562861 3.608740 2.671663 4.838314 5.936429 0.986697 2.853134 3.039350 5.340144 0.000000 4.208751 4.496884 4.214331 3.217253 5.479225 6.636393 1.637695 3.468020 2.078940 5.959151 1.028865 0.000000 3.385383 3.751603 3.472536 4.692088 2.493505 1.054563 6.051857 5.074988 9.319971 2.819959 6.782044 7.499618 0.000000 3.407695 3.760519 3.086908 4.771504 2.891295 1.660529 5.937161 4.497378 9.147662 1.944687 6.562963 7.266524 1.034904 0.000000 3.386325 3.410301 3.158501 2.967086 4.808568 5.714339 1.601964 1.965100 3.731408 4.675197 1.032149 1.686750 6.449927 6.088167 0.000000 3.802162 3.830553 4.059845 5.142431 2.994041 1.648719 6.445002 5.497296 9.822667 3.398177 7.149516 7.948878 0.970785 1.628970 6.824353 0.000000 5.453705 5.930285 5.344749 4.345927 6.597935 7.796051 3.008368 4.652283 0.967210 7.046376 2.549608 1.520788 8.666968 8.422275 3.060464 9.206277 0.000000 6.063207 6.476974 5.778199 5.085766 7.270345 8.384275 3.667729 4.818867 1.538274 7.335817 3.034079 2.071813 9.196902 8.858007 3.304104 9.739360 0.967243 0.000000 3.584769 3.563601 2.833374 3.725038 4.940455 5.497949 2.882136 0.973158 5.020044 3.780320 2.544087 3.078500 6.025021 5.448495 1.518911 6.404728 4.221491 4.245232 0.000000 3.986098 3.624844 3.356027 4.289483 5.337365 5.762535 3.447414 1.545621 5.656768 4.030934 3.050247 3.712530 6.208158 5.610079 2.074819 6.455909 4.932452 4.910563 0.966926 0.000000 3.722898 4.043165 2.845482 5.013679 3.731901 2.894106 5.825754 3.748729 8.834248 0.972584 6.266894 6.916839 2.532384 1.507314 5.596393 3.022074 8.018690 8.302355 4.644562 4.782414 0.000000 4.395758 4.894883 3.378325 5.585689 4.316059 3.483213 6.399358 4.260916 9.207562 1.546095 6.827568 7.377724 3.052437 2.073614 6.137339 3.659490 8.352334 8.594862 5.129807 5.356982 0.966972 0.000000 2.021586 2.661693 3.189264 2.582325 0.965947 1.996771 4.211823 4.827994 7.330533 4.204309 5.143218 5.790366 3.006512 3.613908 5.275384 3.310878 6.907168 7.654912 5.605405 5.962937 4.605664 5.218174 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:-.5515,-.8139,.1319;-.5953,-.6372,1.5249;-.5485,.4746,-.4938;.6821,-1.4687,-.1965;-1.676,-1.5615,-.3888;-2.9814,-.9583,-.2728;2.1222,-.7345,.34;.673,1.7244,.2723;5.4043,-.7929,-.792;-2.0558,1.6885,-.5626;2.8206,-.114,.6576;3.5967,-.1182,-.0179;-3.8929,-.4283,-.2518;-3.6302,.5688,-.3396;2.3692,.8141,.6671;-4.3148,-.562,.6123;4.7344,-.1359,-1.0269;5.1994,.7122,-1.0349;1.5227,2.0732,.5936;1.3427,2.4257,1.4758;-2.9944,1.9286,-.4771;-3.2321,2.3573,-1.3106;-1.6943,-2.4702,-.0615; 1.4376686 0.4168445 0.3669656 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= 2.74D-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 -784.016872465288 -784.016872465 1 7.814068137933e+02 -3.180752434828e+03 9.480083568009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT71.500S Wed Jun 28 13:14:10 2023 -24.66086 -24.65893 -24.64592 -19.19654 -19.19315 -19.15669 -19.15362 -19.15199 -19.13887 -6.86821 -1.21048 -1.17049 -1.16142 -1.09795 -1.09614 -1.04356 -1.04043 -1.03733 -1.02479 -0.60024 -0.59650 -0.59058 -0.58159 -0.58121 -0.55845 -0.55569 -0.55392 -0.53673 -0.51122 -0.50843 -0.45583 -0.44836 -0.43690 -0.43153 -0.42815 -0.41768 -0.41277 -0.40453 -0.39902 -0.39850 -0.38074 -0.37577 -0.35745 -0.35243 -0.34828 -0.33846 -0.00965 0.01044 0.01933 0.03304 0.04446 0.06734 0.08002 0.09548 0.10737 0.11229 0.11858 0.13010 0.13425 0.13665 0.13935 0.14617 0.15391 0.16457 0.16873 0.17119 0.17511 0.18003 0.18628 0.18761 0.19487 0.20909 0.21060 0.21766 0.22609 0.23305 0.24059 0.24816 0.25496 0.25736 0.25933 0.27014 0.27556 0.27845 0.28438 0.29874 0.31083 0.31357 0.32428 0.32746 0.33438 0.34158 0.34594 0.35769 0.38457 0.38813 0.41491 0.42407 0.44401 0.46431 0.47253 0.48099 0.48785 0.48910 0.49937 0.50405 0.50902 0.52277 0.53281 0.53795 0.54394 0.54876 0.57911 0.59218 0.62104 0.62901 0.64883 0.66757 0.66796 0.75034 0.88844 0.90102 0.91640 0.92372 0.94253 0.94653 0.95386 0.98028 0.98485 0.99030 1.00625 1.01256 1.02719 1.03401 1.04028 1.07027 1.08370 1.09368 1.10801 1.15564 1.17461 1.18088 1.20657 1.22483 1.24887 1.26345 1.28226 1.28435 1.29177 1.29676 1.33586 1.35582 1.35637 1.37622 1.38219 1.39013 1.40110 1.41409 1.41754 1.43106 1.43924 1.44737 1.46137 1.46776 1.48481 1.49076 1.53014 1.57273 1.57624 1.59631 1.60355 1.61556 1.64668 1.65066 1.67520 1.69773 1.73132 1.75080 1.80065 1.83054 1.86398 1.87138 1.92304 1.93000 1.96065 1.97195 1.99629 2.00457 2.03061 2.04737 2.04927 2.10190 2.11655 2.15832 2.17884 2.21820 2.24486 2.25594 2.29347 2.35779 2.37246 2.39813 2.45255 2.55432 2.56199 2.56625 2.62065 2.63615 2.63948 2.68676 2.70827 2.72962 2.75453 2.77767 2.79831 2.80741 3.08934 3.09977 3.11618 3.12669 3.13357 3.15057 3.18291 3.19246 3.21853 3.24925 3.25018 3.27671 3.28096 3.28667 3.31672 3.32064 3.46695 3.48338 3.50348 3.65650 3.68841 3.70302 3.76691 3.77665 3.79766 3.80403 3.81502 3.82087 3.83073 3.84027 3.85142 3.86108 3.86600 3.87557 3.88534 3.90568 3.91494 3.94811 3.95995 4.08455 4.20222 4.22842 4.35457 4.63967 4.65131 4.94403 4.94934 4.96373 5.00881 5.09127 5.10423 5.26273 5.33754 5.34520 5.36766 5.52096 5.57862 5.60013 5.60607 5.65181 5.67645 5.75124 5.76552 6.29030 6.30825 6.36940 6.41897 6.42715 6.53944 6.55261 6.58690 6.63783 14.52805 49.82493 49.83389 49.86483 49.87617 49.89281 49.92521 66.82474 66.83300 66.83653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996291 -0.421631 -0.480493 -0.456483 -0.799308 0.582690 0.373717 0.342524 0.345671 0.351669 -0.613996 0.564991 -0.600396 0.522993 0.512377 0.371000 -0.648171 0.342142 -0.648008 0.334353 -0.657675 0.345753 0.339990 1.00000 1.3924 2.3333 0.2413 2.7279 33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934 57.7519 -21.2210 -36.5309 3.1598 -1.3618 -2.7934 177.6250 -6.7209 0.2102 -13.2432 -3.0999 -16.4029 -10.7935 24.3613 1.6080 27.5966 -147.8834 -509.9200 -235.5797 -9.3973 -258.9416 10.3183 -11.0235 31.5515 2.6104 -373.0948 -419.4418 -96.3080 -90.3674 42.0508 -7.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168725 RMSD=1.127e-09 Dipole=0.368025,0.2693275,0.9715168 Quadrupole=23.2217364,-7.5866936,-15.6350428,30.4495145,4.9330631,7.3354311 PG=C01 [X(B1F3H13O6)] 0 -0.2193794285 -0.4500164731 -0.8593115585 0 0.4015703598 -1.6526365628 -0.4827363996 0 -0.7319634327 0.1888315562 0.3157683898 0 0.7785881857 0.4079701562 -1.4304862774 0 -1.3177610188 -0.6345111186 -1.7835264905 0 -2.4736334028 -1.3509688051 -1.3017549059 0 2.1568184037 0.7384242747 -0.4859648998 0 0.4897859712 0.2516691644 1.7800661493 0 4.4147476583 3.3745132 -0.387229373 0 -2.2494930286 -0.4241545445 1.3509240723 0 2.8110698805 0.8702229279 0.2407780672 0 3.1424217791 1.8438754089 0.2130408095 0 -3.3276935045 -1.7913366956 -0.8672879251 0 -3.3062585705 -1.5041763158 0.1267472299 0 2.2809280485 0.7050521922 1.1108351731 0 -3.2410532192 -2.7572085524 -0.9120989584 0 3.6207821906 3.286423531 0.1580732022 0 3.8784118786 3.5963745578 1.0373435135 0 1.3189200515 0.4359653069 2.2550485599 0 1.5433206885 -0.384276648 2.7152577531 0 -3.048480069 -0.9562736043 1.5070912992 0 -3.7313683302 -0.3290680736 1.7815212895 0 -1.0263594318 -0.9955829472 -2.6307373752 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; 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/ CONF67 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 46 667.3294195465 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) -0.0207400428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404878 0.000000 1.432369 2.305106 0.000000 1.434685 2.299233 2.319309 0.000000 1.447292 2.384268 2.329826 2.367717 0.000000 2.467617 3.004761 2.832098 3.699646 1.442725 0.000000 2.682927 2.966155 3.047932 1.703185 3.954911 5.145110 0.000000 2.821629 2.958790 1.908085 3.227303 4.092888 4.565953 2.854965 0.000000 6.027024 6.433269 6.093555 4.807330 7.133273 8.403352 3.472313 5.463941 0.000000 3.001195 3.449582 1.936542 4.194991 3.276760 2.818852 4.913383 2.853866 7.865314 0.000000 3.483799 3.562861 3.608740 2.671663 4.838314 5.936429 0.986697 2.853134 3.039350 5.340144 0.000000 4.208751 4.496884 4.214331 3.217253 5.479225 6.636393 1.637695 3.468020 2.078940 5.959151 1.028865 0.000000 3.385383 3.751603 3.472536 4.692088 2.493505 1.054563 6.051857 5.074988 9.319971 2.819959 6.782044 7.499618 0.000000 3.407695 3.760519 3.086908 4.771504 2.891295 1.660529 5.937161 4.497378 9.147662 1.944687 6.562963 7.266524 1.034904 0.000000 3.386325 3.410301 3.158501 2.967086 4.808568 5.714339 1.601964 1.965100 3.731408 4.675197 1.032149 1.686750 6.449927 6.088167 0.000000 3.802162 3.830553 4.059845 5.142431 2.994041 1.648719 6.445002 5.497296 9.822667 3.398177 7.149516 7.948878 0.970785 1.628970 6.824353 0.000000 5.453705 5.930285 5.344749 4.345927 6.597935 7.796051 3.008368 4.652283 0.967210 7.046376 2.549608 1.520788 8.666968 8.422275 3.060464 9.206277 0.000000 6.063207 6.476974 5.778199 5.085766 7.270345 8.384275 3.667729 4.818867 1.538274 7.335817 3.034079 2.071813 9.196902 8.858007 3.304104 9.739360 0.967243 0.000000 3.584769 3.563601 2.833374 3.725038 4.940455 5.497949 2.882136 0.973158 5.020044 3.780320 2.544087 3.078500 6.025021 5.448495 1.518911 6.404728 4.221491 4.245232 0.000000 3.986098 3.624844 3.356027 4.289483 5.337365 5.762535 3.447414 1.545621 5.656768 4.030934 3.050247 3.712530 6.208158 5.610079 2.074819 6.455909 4.932452 4.910563 0.966926 0.000000 3.722898 4.043165 2.845482 5.013679 3.731901 2.894106 5.825754 3.748729 8.834248 0.972584 6.266894 6.916839 2.532384 1.507314 5.596393 3.022074 8.018690 8.302355 4.644562 4.782414 0.000000 4.395758 4.894883 3.378325 5.585689 4.316059 3.483213 6.399358 4.260916 9.207562 1.546095 6.827568 7.377724 3.052437 2.073614 6.137339 3.659490 8.352334 8.594862 5.129807 5.356982 0.966972 0.000000 2.021586 2.661693 3.189264 2.582325 0.965947 1.996771 4.211823 4.827994 7.330533 4.204309 5.143218 5.790366 3.006512 3.613908 5.275384 3.310878 6.907168 7.654912 5.605405 5.962937 4.605664 5.218174 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:-.5515,-.8139,.1319;-.5953,-.6372,1.5249;-.5485,.4746,-.4938;.6821,-1.4687,-.1965;-1.676,-1.5615,-.3888;-2.9814,-.9583,-.2728;2.1222,-.7345,.34;.673,1.7244,.2723;5.4043,-.7929,-.792;-2.0558,1.6885,-.5626;2.8206,-.114,.6576;3.5967,-.1182,-.0179;-3.8929,-.4283,-.2518;-3.6302,.5688,-.3396;2.3692,.8141,.6671;-4.3148,-.562,.6123;4.7344,-.1359,-1.0269;5.1994,.7122,-1.0349;1.5227,2.0732,.5936;1.3427,2.4257,1.4758;-2.9944,1.9286,-.4771;-3.2321,2.3573,-1.3106;-1.6943,-2.4702,-.0615; 1.4376686 0.4168445 0.3669656 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= 2.74D-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 -784.016872465289 -784.016872465 1 7.814068137933e+02 -3.180752434828e+03 9.480083568009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1002.200S Wed Jun 28 13:16:33 2023 -24.66086 -24.65893 -24.64592 -19.19654 -19.19315 -19.15669 -19.15362 -19.15199 -19.13887 -6.86821 -1.21048 -1.17049 -1.16142 -1.09795 -1.09614 -1.04356 -1.04043 -1.03733 -1.02479 -0.60024 -0.59650 -0.59058 -0.58159 -0.58121 -0.55845 -0.55569 -0.55392 -0.53673 -0.51122 -0.50843 -0.45583 -0.44836 -0.43690 -0.43153 -0.42815 -0.41768 -0.41277 -0.40453 -0.39902 -0.39850 -0.38074 -0.37577 -0.35745 -0.35243 -0.34828 -0.33846 -0.00965 0.01044 0.01933 0.03304 0.04446 0.06734 0.08002 0.09548 0.10737 0.11229 0.11858 0.13010 0.13425 0.13665 0.13935 0.14617 0.15391 0.16457 0.16873 0.17119 0.17511 0.18003 0.18628 0.18761 0.19487 0.20909 0.21060 0.21766 0.22609 0.23305 0.24059 0.24816 0.25496 0.25736 0.25933 0.27014 0.27556 0.27845 0.28438 0.29874 0.31083 0.31357 0.32428 0.32746 0.33438 0.34158 0.34594 0.35769 0.38457 0.38813 0.41491 0.42407 0.44401 0.46431 0.47253 0.48099 0.48785 0.48910 0.49937 0.50405 0.50902 0.52277 0.53281 0.53795 0.54394 0.54876 0.57911 0.59218 0.62104 0.62901 0.64883 0.66757 0.66796 0.75034 0.88844 0.90102 0.91640 0.92372 0.94253 0.94653 0.95386 0.98028 0.98485 0.99030 1.00625 1.01256 1.02719 1.03401 1.04028 1.07027 1.08370 1.09368 1.10801 1.15564 1.17461 1.18088 1.20657 1.22483 1.24887 1.26345 1.28226 1.28435 1.29177 1.29676 1.33586 1.35582 1.35637 1.37622 1.38219 1.39013 1.40110 1.41409 1.41754 1.43106 1.43924 1.44737 1.46137 1.46776 1.48481 1.49076 1.53014 1.57273 1.57624 1.59631 1.60355 1.61556 1.64668 1.65066 1.67520 1.69773 1.73132 1.75080 1.80065 1.83054 1.86398 1.87138 1.92304 1.93000 1.96065 1.97195 1.99629 2.00457 2.03061 2.04737 2.04927 2.10190 2.11655 2.15832 2.17884 2.21820 2.24486 2.25594 2.29347 2.35779 2.37246 2.39813 2.45255 2.55432 2.56199 2.56625 2.62065 2.63615 2.63948 2.68676 2.70827 2.72962 2.75453 2.77767 2.79831 2.80741 3.08934 3.09977 3.11618 3.12669 3.13357 3.15057 3.18291 3.19246 3.21853 3.24925 3.25018 3.27671 3.28096 3.28667 3.31672 3.32064 3.46695 3.48338 3.50348 3.65650 3.68841 3.70302 3.76691 3.77665 3.79766 3.80403 3.81502 3.82087 3.83073 3.84027 3.85142 3.86108 3.86600 3.87557 3.88534 3.90568 3.91494 3.94811 3.95995 4.08455 4.20222 4.22842 4.35457 4.63967 4.65131 4.94403 4.94934 4.96373 5.00881 5.09127 5.10423 5.26273 5.33754 5.34520 5.36766 5.52096 5.57862 5.60013 5.60607 5.65181 5.67645 5.75124 5.76552 6.29030 6.30825 6.36940 6.41897 6.42715 6.53944 6.55261 6.58690 6.63783 14.52805 49.82493 49.83389 49.86483 49.87617 49.89281 49.92521 66.82474 66.83300 66.83653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996291 -0.421631 -0.480493 -0.456483 -0.799308 0.582690 0.373717 0.342524 0.345671 0.351669 -0.613996 0.564991 -0.600396 0.522993 0.512377 0.371000 -0.648171 0.342142 -0.648008 0.334353 -0.657675 0.345753 0.339990 1.00000 1.3924 2.3333 0.2413 2.7279 33.5825 -45.3904 -60.7004 3.1598 -1.3618 -2.7934 57.7519 -21.2210 -36.5309 3.1598 -1.3618 -2.7934 177.6250 -6.7209 0.2102 -13.2432 -3.0999 -16.4029 -10.7935 24.3613 1.6080 27.5966 -147.8834 -509.9200 -235.5797 -9.3973 -258.9416 10.3183 -11.0235 31.5515 2.6104 -373.0948 -419.4418 -96.3080 -90.3674 42.0508 -7.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168725 RMSD=1.127e-09 Dipole=0.368025,0.2693275,0.9715168 Quadrupole=23.2217364,-7.5866936,-15.6350428,30.4495145,4.9330631,7.3354311 PG=C01 [X(B1F3H13O6)] 0 -0.2193794285 -0.4500164731 -0.8593115585 0 0.4015703598 -1.6526365628 -0.4827363996 0 -0.7319634327 0.1888315562 0.3157683898 0 0.7785881857 0.4079701562 -1.4304862774 0 -1.3177610188 -0.6345111186 -1.7835264905 0 -2.4736334028 -1.3509688051 -1.3017549059 0 2.1568184037 0.7384242747 -0.4859648998 0 0.4897859712 0.2516691644 1.7800661493 0 4.4147476583 3.3745132 -0.387229373 0 -2.2494930286 -0.4241545445 1.3509240723 0 2.8110698805 0.8702229279 0.2407780672 0 3.1424217791 1.8438754089 0.2130408095 0 -3.3276935045 -1.7913366956 -0.8672879251 0 -3.3062585705 -1.5041763158 0.1267472299 0 2.2809280485 0.7050521922 1.1108351731 0 -3.2410532192 -2.7572085524 -0.9120989584 0 3.6207821906 3.286423531 0.1580732022 0 3.8784118786 3.5963745578 1.0373435135 0 1.3189200515 0.4359653069 2.2550485599 0 1.5433206885 -0.384276648 2.7152577531 0 -3.048480069 -0.9562736043 1.5070912992 0 -3.7313683302 -0.3290680736 1.7815212895 0 -1.0263594318 -0.9955829472 -2.6307373752 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:-.2194,-.45,-.8593;.4016,-1.6526,-.4827;-.732,.1888,.3158;.7786,.408,-1.4305;-1.3178,-.6345,-1.7835;-2.4736,-1.351,-1.3018;2.1568,.7384,-.486;.4898,.2517,1.7801;4.4147,3.3745,-.3872;-2.2495,-.4242,1.3509;2.8111,.8702,.2408;3.1424,1.8439,.213;-3.3277,-1.7913,-.8673;-3.3063,-1.5042,.1267;2.2809,.7051,1.1108;-3.2411,-2.7572,-.9121;3.6208,3.2864,.1581;3.8784,3.5964,1.0373;1.3189,.436,2.255;1.5433,-.3843,2.7153;-3.0485,-.9563,1.5071;-3.7314,-.3291,1.7815;-1.0264,-.9956,-2.6307; 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/ CONF67 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 46 667.3294195465 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) -0.0207400428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404878 0.000000 1.432369 2.305106 0.000000 1.434685 2.299233 2.319309 0.000000 1.447292 2.384268 2.329826 2.367717 0.000000 2.467617 3.004761 2.832098 3.699646 1.442725 0.000000 2.682927 2.966155 3.047932 1.703185 3.954911 5.145110 0.000000 2.821629 2.958790 1.908085 3.227303 4.092888 4.565953 2.854965 0.000000 6.027024 6.433269 6.093555 4.807330 7.133273 8.403352 3.472313 5.463941 0.000000 3.001195 3.449582 1.936542 4.194991 3.276760 2.818852 4.913383 2.853866 7.865314 0.000000 3.483799 3.562861 3.608740 2.671663 4.838314 5.936429 0.986697 2.853134 3.039350 5.340144 0.000000 4.208751 4.496884 4.214331 3.217253 5.479225 6.636393 1.637695 3.468020 2.078940 5.959151 1.028865 0.000000 3.385383 3.751603 3.472536 4.692088 2.493505 1.054563 6.051857 5.074988 9.319971 2.819959 6.782044 7.499618 0.000000 3.407695 3.760519 3.086908 4.771504 2.891295 1.660529 5.937161 4.497378 9.147662 1.944687 6.562963 7.266524 1.034904 0.000000 3.386325 3.410301 3.158501 2.967086 4.808568 5.714339 1.601964 1.965100 3.731408 4.675197 1.032149 1.686750 6.449927 6.088167 0.000000 3.802162 3.830553 4.059845 5.142431 2.994041 1.648719 6.445002 5.497296 9.822667 3.398177 7.149516 7.948878 0.970785 1.628970 6.824353 0.000000 5.453705 5.930285 5.344749 4.345927 6.597935 7.796051 3.008368 4.652283 0.967210 7.046376 2.549608 1.520788 8.666968 8.422275 3.060464 9.206277 0.000000 6.063207 6.476974 5.778199 5.085766 7.270345 8.384275 3.667729 4.818867 1.538274 7.335817 3.034079 2.071813 9.196902 8.858007 3.304104 9.739360 0.967243 0.000000 3.584769 3.563601 2.833374 3.725038 4.940455 5.497949 2.882136 0.973158 5.020044 3.780320 2.544087 3.078500 6.025021 5.448495 1.518911 6.404728 4.221491 4.245232 0.000000 3.986098 3.624844 3.356027 4.289483 5.337365 5.762535 3.447414 1.545621 5.656768 4.030934 3.050247 3.712530 6.208158 5.610079 2.074819 6.455909 4.932452 4.910563 0.966926 0.000000 3.722898 4.043165 2.845482 5.013679 3.731901 2.894106 5.825754 3.748729 8.834248 0.972584 6.266894 6.916839 2.532384 1.507314 5.596393 3.022074 8.018690 8.302355 4.644562 4.782414 0.000000 4.395758 4.894883 3.378325 5.585689 4.316059 3.483213 6.399358 4.260916 9.207562 1.546095 6.827568 7.377724 3.052437 2.073614 6.137339 3.659490 8.352334 8.594862 5.129807 5.356982 0.966972 0.000000 2.021586 2.661693 3.189264 2.582325 0.965947 1.996771 4.211823 4.827994 7.330533 4.204309 5.143218 5.790366 3.006512 3.613908 5.275384 3.310878 6.907168 7.654912 5.605405 5.962937 4.605664 5.218174 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:-.5515,-.8139,.1319;-.5953,-.6372,1.5249;-.5485,.4746,-.4938;.6821,-1.4687,-.1965;-1.676,-1.5615,-.3888;-2.9814,-.9583,-.2728;2.1222,-.7345,.34;.673,1.7244,.2723;5.4043,-.7929,-.792;-2.0558,1.6885,-.5626;2.8206,-.114,.6576;3.5967,-.1182,-.0179;-3.8929,-.4283,-.2518;-3.6302,.5688,-.3396;2.3692,.8141,.6671;-4.3148,-.562,.6123;4.7344,-.1359,-1.0269;5.1994,.7122,-1.0349;1.5227,2.0732,.5936;1.3427,2.4257,1.4758;-2.9944,1.9286,-.4771;-3.2321,2.3573,-1.3106;-1.6943,-2.4702,-.0615; 1.4376686 0.4168445 0.3669656 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= 6.57D-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 -784.021786607139 -784.055278756420 -0.033492149281 -784.055428084378 -0.000149327958 -784.055577829709 -0.000149745330 -784.055585399036 -0.000007569327 -784.055586187152 -0.000000788116 -784.055586207834 -0.000000020682 -784.055586215677 -0.000000007843 -784.055586215691 -0.000000000014 -784.055586216 9 7.812923000916e+02 -3.180940181230e+03 9.482719031543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT989.900S Wed Jun 28 13:18:38 2023 -24.65905 -24.65715 -24.64383 -19.19600 -19.19256 -19.15638 -19.15339 -19.15171 -19.13724 -6.85809 -1.20681 -1.16768 -1.15825 -1.09681 -1.09504 -1.04249 -1.03924 -1.03613 -1.02226 -0.59817 -0.59493 -0.58903 -0.58005 -0.57961 -0.55704 -0.55452 -0.55247 -0.53376 -0.50829 -0.50547 -0.45523 -0.44780 -0.43613 -0.43064 -0.42716 -0.41717 -0.41256 -0.40416 -0.39851 -0.39801 -0.37997 -0.37469 -0.35774 -0.35263 -0.34845 -0.33796 -0.01043 0.01010 0.01853 0.03233 0.04311 0.06558 0.07782 0.09280 0.10478 0.10890 0.11685 0.12553 0.13049 0.13299 0.13708 0.14229 0.15209 0.16233 0.16636 0.16904 0.17316 0.17431 0.18098 0.18295 0.19188 0.20448 0.20760 0.21494 0.22032 0.22447 0.23268 0.23608 0.24512 0.24734 0.25371 0.26302 0.26911 0.27366 0.27397 0.29183 0.29431 0.30396 0.30830 0.32166 0.32435 0.33152 0.33957 0.34896 0.36134 0.37825 0.38315 0.39446 0.40576 0.42021 0.43402 0.45140 0.46037 0.46482 0.46906 0.47834 0.48321 0.48664 0.49604 0.50220 0.50815 0.51650 0.51703 0.53438 0.54785 0.55726 0.58082 0.59357 0.60401 0.60871 0.62221 0.62640 0.63590 0.65146 0.65807 0.67615 0.68296 0.68493 0.70553 0.71306 0.72503 0.72886 0.75839 0.77745 0.78524 0.79172 0.80283 0.80718 0.81284 0.82065 0.83695 0.84673 0.85485 0.86513 0.87239 0.88470 0.88889 0.92798 0.92839 0.94341 0.95092 0.95859 0.97401 0.98275 0.99383 0.99725 1.00709 1.01589 1.01934 1.02693 1.03678 1.05196 1.05877 1.06865 1.08140 1.09798 1.10834 1.11032 1.11539 1.12011 1.13914 1.15524 1.16530 1.17560 1.18182 1.18775 1.19313 1.19869 1.22245 1.22942 1.24239 1.25220 1.26837 1.27401 1.28778 1.29609 1.30622 1.31182 1.31821 1.32530 1.33418 1.34819 1.35869 1.36013 1.37462 1.39884 1.40222 1.42121 1.42610 1.42875 1.43266 1.44093 1.45633 1.47905 1.48588 1.50244 1.52000 1.53231 1.54874 1.55339 1.55436 1.57091 1.58098 1.59077 1.61143 1.61458 1.63516 1.64117 1.65743 1.66224 1.66510 1.68622 1.70234 1.73231 1.73616 1.75052 1.78043 1.78841 1.79485 1.81776 1.83990 1.87162 1.90167 1.92059 1.95723 1.96883 1.98282 2.00745 2.03429 2.09192 2.15216 2.19960 2.20864 2.23863 2.25619 2.26389 2.28179 2.32537 2.34566 2.44503 2.51333 2.53019 2.59017 2.65407 2.66174 2.69715 2.70702 2.73631 2.74220 2.75738 2.76258 2.77121 2.80050 2.82868 2.83955 2.89223 2.91854 2.94566 2.99153 2.99339 3.05155 3.11092 3.12952 3.13225 3.14423 3.16035 3.20097 3.20875 3.24021 3.26991 3.28047 3.29206 3.30292 3.31572 3.32638 3.33278 3.36441 3.37509 3.39340 3.40499 3.41601 3.43534 3.44813 3.46082 3.47785 3.49152 3.50337 3.51658 3.54442 3.56739 3.59748 3.65751 3.70599 3.71857 3.74424 3.78640 3.88398 3.89881 3.90090 3.95413 3.97865 4.00770 4.01220 4.02671 4.05437 4.07285 4.09912 4.11147 4.14721 4.15959 4.16213 4.21566 4.22359 4.27875 4.28999 4.31595 4.33654 4.35980 4.41086 4.53684 4.54362 4.59017 4.60026 4.63166 4.65068 4.66744 4.67179 4.68571 4.70677 4.73153 4.73321 4.74140 4.76270 4.78081 4.79756 4.82286 4.83889 4.85066 4.87503 4.90474 4.91655 4.92325 4.94160 4.95398 4.98254 4.99818 5.01456 5.05302 5.06118 5.07604 5.08678 5.09206 5.10639 5.11931 5.12965 5.14567 5.15530 5.16149 5.17490 5.19736 5.21787 5.23455 5.24674 5.26964 5.27167 5.28123 5.28771 5.29421 5.36080 5.38730 5.39463 5.40138 5.40398 5.41807 5.44037 5.45989 5.47540 5.49586 5.52543 5.57145 5.57214 5.58018 5.60457 5.60914 5.61588 5.63028 5.65765 5.68588 5.71629 5.71787 5.73652 5.73762 5.76291 5.77996 5.83891 5.89365 5.93077 5.95539 6.14890 6.40247 6.43853 6.47226 6.51554 6.54588 6.60903 6.64540 6.65012 6.65214 6.65863 6.68995 6.69604 6.70477 6.71056 6.72349 6.75646 6.78436 6.79129 6.81946 6.85089 6.88647 6.93018 6.93493 6.96773 6.97479 6.99155 7.00320 7.01465 7.04244 7.06112 7.07244 7.10104 7.14208 7.15197 7.21101 7.31430 7.35483 7.37309 7.42415 7.47165 7.65511 8.04192 8.06291 14.35249 14.36192 14.37724 14.38336 14.38409 14.38762 14.39001 14.39620 14.39722 14.40944 14.41653 14.41903 14.43110 14.44223 14.45994 14.47297 14.48002 14.53385 14.64237 14.65581 14.66368 14.67291 14.81301 14.82245 14.90681 14.92964 14.96913 15.04299 15.04669 15.05046 16.02091 19.33627 19.34123 19.34982 19.36818 19.39173 19.40210 19.40921 19.41907 19.45951 19.49197 19.54566 19.55825 19.57309 19.62423 19.65374 49.93769 49.95651 49.98826 50.02654 50.02918 50.15949 66.97602 67.05520 67.06662 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 1.356237 -0.500221 -0.507670 -0.495131 -1.067720 0.728244 0.416369 0.398243 0.312869 0.419108 -0.759384 0.664084 -0.691413 0.640360 0.640817 0.308639 -0.634290 0.310927 -0.722954 0.301180 -0.732888 0.306762 0.307828 1.00000 1.3699 2.3559 0.1323 2.7285 33.7967 -44.9585 -60.2226 3.0476 -1.3484 -2.6106 57.5915 -21.1637 -36.4278 3.0476 -1.3484 -2.6106 170.8631 -5.9503 0.0691 -12.8684 -2.4439 -16.9628 -10.1294 23.8487 1.5758 26.8797 -160.8633 -507.3338 -234.2478 -11.6364 -253.6410 10.2002 -10.3117 31.0673 2.8212 -368.3565 -415.2222 -96.3319 -87.8867 41.0185 -7.6131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF67 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0555862 RMSD=7.211e-09 Dipole=0.3378989,0.3022851,0.9730297 Quadrupole=23.1640699,-7.5946032,-15.5694667,30.3850227,4.9174836,7.16736 PG=C01 [X(B1F3H13O6)] 0 -0.2193794285 -0.4500164731 -0.8593115585 0 0.4015703598 -1.6526365628 -0.4827363996 0 -0.7319634327 0.1888315562 0.3157683898 0 0.7785881857 0.4079701562 -1.4304862774 0 -1.3177610188 -0.6345111186 -1.7835264905 0 -2.4736334028 -1.3509688051 -1.3017549059 0 2.1568184037 0.7384242747 -0.4859648998 0 0.4897859712 0.2516691644 1.7800661493 0 4.4147476583 3.3745132 -0.387229373 0 -2.2494930286 -0.4241545445 1.3509240723 0 2.8110698805 0.8702229279 0.2407780672 0 3.1424217791 1.8438754089 0.2130408095 0 -3.3276935045 -1.7913366956 -0.8672879251 0 -3.3062585705 -1.5041763158 0.1267472299 0 2.2809280485 0.7050521922 1.1108351731 0 -3.2410532192 -2.7572085524 -0.9120989584 0 3.6207821906 3.286423531 0.1580732022 0 3.8784118786 3.5963745578 1.0373435135 0 1.3189200515 0.4359653069 2.2550485599 0 1.5433206885 -0.384276648 2.7152577531 0 -3.048480069 -0.9562736043 1.5070912992 0 -3.7313683302 -0.3290680736 1.7815212895 0 -1.0263594318 -0.9955829472 -2.6307373752