Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF93 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7547,2.0726,.3953;.395,1.9511,1.3644;1.6976,1.6435,.3333;1.6688,-3.5245,-2.3064;-2.7701,1.4686,2.2395;-2.7443,.812,1.5295;-.6388,.5305,-1.1106;.1595,1.5134,-.211;-3.0419,2.2826,1.8023;-1.2387,.9685,-1.7242;1.6379,-3.0901,-1.4479;.6968,-3.001,-1.264;-.1571,1.7759,2.7131;-1.1342,1.6679,2.5835;.1492,.9161,3.024;2.9912,.9419,.1292;2.7792,.3804,-.6641;3.0884,.3196,.8589;2.1838,-.4383,-1.9977;2.046,-1.3843,-1.7786;1.289,-.0746,-2.0167;-1.188,-.686,-.5267;-1.3627,-1.6906,-1.4924;-.2952,-1.1344,.4481;-2.452,-.449,.0708; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071911/Gau-24414.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071911/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF93 #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 7H2O-BF3/ CONF93 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -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 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0408 1.0379 1.0172 1.4678 1.4857 0.9627 0.9674 0.9632 1.6835 1.5533 0.9634 1.4569 0.963 1.7848 0.9916 0.9642 0.9948 0.964 1.6743 0.9807 0.9661 1.4044 1.3958 1.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.741 106.7789 105.5856 104.3562 101.7957 105.4823 113.6488 119.3428 113.5853 104.0861 104.995 99.8121 105.2782 106.4489 104.9544 100.9842 106.7769 105.1212 110.1073 99.2622 103.7327 111.6263 107.8742 111.4281 109.2715 107.3652 109.2448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 11 1 1 1 5 16 11 2 3 8 14 17 20 2 3 8 14 17 20 13 16 7 13 19 19 13 16 7 13 19 19 12 12 5 4 5 5 12 12 5 4 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8429 182.4525 176.6053 171.9288 177.5032 181.9793 176.8407 185.8603 177.2822 175.3865 184.9845 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 21 17 21 20 21 20 21 110.7162 -29.2309 -135.2136 84.8393 -146.2699 -35.4135 -32.8116 78.0448 126.5158 17.6436 13.1703 -95.7019 47.9085 -63.3477 -60.1955 -171.4516 -154.9717 -34.9123 84.9953 66.6505 -173.2901 -53.3824 -157.0687 98.2472 96.0175 -8.6666 -106.8907 0.3378 2.5367 109.7652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 793.7246842497 25 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= 326 RedAO= T EigKep= 1.94D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00251 0.00317 0.00410 0.00662 0.00713 0.01045 0.01162 0.01641 0.01808 0.02039 0.02242 0.02573 0.02679 0.02986 0.03246 0.03737 0.04052 0.04134 0.04421 0.04673 0.04856 0.05564 0.06219 0.06549 0.06670 0.07293 0.07570 0.08047 0.08225 0.09589 0.09974 0.10861 0.11557 0.12142 0.12354 0.12753 0.13486 0.13974 0.14241 0.15599 0.15759 0.16705 0.17796 0.19646 0.24421 0.25898 0.27256 0.35021 0.39469 0.41234 0.42541 0.43917 0.45179 0.46774 0.49312 0.50324 0.51424 0.53344 0.54499 0.54665 0.54733 0.54835 0.54900 0.57158 0.58121 0.88960 1.92724 4.98453 -4.14898973e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94972 1.93633 1.91929 2.86444 2.93079 1.82437 1.83936 1.82463 3.26125 2.97108 1.82403 2.74577 1.83707 3.50848 1.87109 1.82593 1.87301 1.82555 3.28063 1.85058 1.84581 2.69797 2.65578 2.70174 1.90138 1.87691 1.84597 1.83599 1.83973 1.93121 2.01989 2.03261 1.97399 1.83129 1.92948 1.63195 1.85813 1.89860 1.84084 1.73019 1.91732 1.84533 1.98552 1.69738 1.80040 1.94636 1.89065 1.94429 1.90205 1.87077 1.90923 3.15143 3.03322 3.18807 3.10296 2.96670 2.93291 3.19471 3.05272 3.24216 3.09422 2.96570 3.26928 2.01147 -0.40393 -2.26884 1.59894 -2.41419 -0.43766 -0.41352 1.56301 2.14444 0.23235 0.14663 -1.76546 0.49308 -1.51351 -1.47172 2.80488 -2.64265 -0.54955 1.55114 1.23738 -2.95271 -0.85202 -2.57768 1.95896 1.86223 0.11569 -1.92782 -0.07461 0.02207 1.87528 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 0.00003 -0.00019 0.00000 0.00001 0.00000 0.00024 -0.00001 0.00000 -0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00003 -0.00000 -0.00023 0.00018 0.00006 -0.00001 -0.00004 -0.00001 0.00028 -0.00004 0.00004 -0.00004 -0.00003 0.00005 -0.00013 -0.00000 -0.00012 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00006 -0.00010 -0.00001 0.00001 -0.00003 -0.00006 -0.00005 0.00004 0.00010 -0.00012 -0.00006 0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00018 -0.00018 -0.00015 -0.00015 -0.00025 -0.00020 -0.00022 -0.00017 0.00013 0.00014 0.00012 0.00009 0.00011 0.00008 -0.00005 -0.00002 -0.00006 -0.00002 0.00008 0.00006 -0.00004 -0.00006 -0.00001 0.00005 0.00000 0.00004 -0.00017 0.00000 0.00000 -0.00000 -0.00003 -0.00007 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00011 0.00000 -0.00002 0.00005 -0.00005 0.00003 0.00003 -0.00006 0.00002 0.00003 -0.00026 -0.00002 -0.00001 0.00012 -0.00000 0.00002 0.00015 0.00006 0.00002 -0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00016 -0.00005 0.00000 0.00001 0.00004 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 -0.00000 -0.00006 0.00016 -0.00007 0.00008 -0.00007 0.00016 0.00013 0.00007 0.00008 0.00019 0.00001 -0.00013 -0.00001 -0.00015 0.00018 0.00014 0.00016 0.00012 0.00015 0.00015 0.00022 0.00022 -0.00003 -0.00004 0.00005 0.00004 0.00002 0.00004 0.00007 -0.00010 -0.00008 -0.00005 0.00014 0.00021 0.00009 0.00016 -0.00011 -0.00018 -0.00015 -0.00022 -0.00001 0.00010 -0.00000 0.00007 -0.00036 0.00000 0.00001 0.00000 0.00021 -0.00008 0.00000 -0.00008 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00008 0.00002 -0.00009 -0.00001 0.00003 -0.00049 0.00016 0.00005 0.00010 -0.00004 0.00001 0.00044 0.00002 0.00005 -0.00007 -0.00006 0.00008 -0.00015 -0.00000 -0.00028 -0.00007 0.00001 0.00004 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00006 -0.00016 0.00016 -0.00005 0.00005 -0.00013 0.00011 0.00017 0.00016 -0.00004 0.00013 0.00002 -0.00009 -0.00005 -0.00016 0.00023 0.00016 0.00017 0.00010 -0.00003 -0.00003 0.00008 0.00007 -0.00028 -0.00024 -0.00018 -0.00013 0.00015 0.00018 0.00019 -0.00001 0.00002 0.00003 0.00008 0.00019 0.00003 0.00014 -0.00003 -0.00012 -0.00019 -0.00028 1.94971 1.93642 1.91929 2.86451 2.93043 1.82438 1.83937 1.82463 3.26145 2.97100 1.82403 2.74569 1.83707 3.50850 1.87109 1.82593 1.87302 1.82555 3.28061 1.85057 1.84578 2.69802 2.65577 2.70182 1.90140 1.87682 1.84596 1.83602 1.83924 1.93137 2.01994 2.03271 1.97395 1.83129 1.92991 1.63197 1.85818 1.89853 1.84078 1.73027 1.91717 1.84533 1.98524 1.69731 1.80042 1.94641 1.89072 1.94424 1.90203 1.87074 1.90921 3.15145 3.03328 3.18791 3.10312 2.96665 2.93296 3.19458 3.05283 3.24234 3.09438 2.96565 3.26942 2.01149 -0.40402 -2.26889 1.59878 -2.41397 -0.43750 -0.41336 1.56311 2.14441 0.23232 0.14670 -1.76538 0.49279 -1.51375 -1.47189 2.80475 -2.64250 -0.54936 1.55133 1.23737 -2.95269 -0.85199 -2.57760 1.95915 1.86227 0.11583 -1.92786 -0.07474 0.02188 1.87500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.000990 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.074519e-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 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0317 1.0247 1.0156 1.5158 1.5509 0.9654 0.9733 0.9656 1.7258 1.5722 0.9652 1.453 0.9721 1.8566 0.9901 0.9662 0.9912 0.966 1.736 0.9793 0.9768 1.4277 1.4054 1.4297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.9411 107.5388 105.7662 105.1945 105.4089 110.6501 115.731 116.4597 113.1014 104.925 110.5509 93.5036 106.4629 108.7818 105.4721 99.1325 109.8545 105.7297 113.7617 97.2525 103.1554 111.5185 108.3263 111.3994 108.9797 107.1871 109.3905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 11 1 1 1 5 16 2 3 8 14 17 20 2 3 8 14 17 13 16 7 13 19 19 13 16 7 13 19 12 12 5 4 5 5 12 12 5 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7907 182.6632 177.7866 169.9793 168.0435 183.0437 174.9078 185.7623 177.2856 169.9219 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 21 17 21 20 21 20 115.2488 -23.1434 -129.9951 91.6127 -138.3229 -25.0761 -23.6931 89.5537 122.8672 13.3128 8.401 -101.1534 28.2512 -86.7178 -84.3231 160.7079 -151.4124 -31.4868 88.874 70.8964 -169.1779 -48.8171 -147.6904 112.24 106.6981 6.6284 -110.4562 -4.2751 1.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247926201 PCM SMD-Coulomb. 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0.7588222 0.5572771 0.3760762 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 4.90619196e-01 6.95894016e-01 5.86196895e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000256158 0.000798125 -0.000237886 0.001443417 0.000668039 -0.002569363 -0.002829607 0.001375996 0.000466225 0.000936883 -0.002124264 -0.003017797 -0.000406073 -0.000043798 0.002372013 0.000387722 -0.004225567 -0.004078087 0.002760527 0.001213565 -0.001620964 -0.000037453 -0.001014384 0.000008161 -0.001614328 0.002895551 -0.000791071 -0.001279516 -0.000585163 -0.000585448 0.002900727 0.000685909 0.001780163 -0.005439517 0.001448120 0.001592689 0.000128850 0.001094727 0.001881308 -0.000625186 0.000095896 0.000504779 0.001263762 -0.002055571 0.001627389 0.002491081 0.001013939 -0.000621350 0.000210443 -0.000799556 0.000039700 0.001131828 -0.001353205 0.002087385 0.002608242 0.000759299 -0.001802469 0.000310935 -0.001829036 -0.000155846 -0.005089221 0.002013930 0.000984243 0.001842095 0.006727153 -0.003497345 0.000237195 -0.007738072 -0.007260340 0.006534026 -0.002448184 0.007384361 -0.008122990 0.003426551 0.005509553 0.008122990 0.002845805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072836957109 -860.072837342410 -0.000000385302 -860.072837341976 0.000000000434 -860.072837347547 -0.000000005571 -860.072837347616 -0.000000000069 -860.072837348 5 8.572725336554e+02 -3.634987066324e+03 1.119949541926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15553S Tue Apr 25 15:21:01 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.759199 0.553795 0.520478 0.318008 -0.653555 0.336414 -0.810278 0.484561 0.314602 0.331474 -0.644727 0.329274 -0.740425 0.456574 0.314985 -0.711576 0.436738 0.311170 -0.728059 0.414749 0.330216 0.950690 -0.446380 -0.439137 -0.470393 0.00000 -24.64749 -24.64491 -24.64121 -19.17574 -19.13701 -19.13488 -19.13375 -19.13130 -19.13044 -19.11774 -6.85791 -1.19945 -1.15648 -1.15444 -1.08047 -1.03020 -1.02435 -1.01942 -1.01681 -1.01438 -0.99946 -0.57972 -0.57739 -0.57330 -0.54827 -0.54307 -0.54140 -0.53818 -0.52717 -0.51991 -0.50373 -0.49592 -0.44658 -0.43224 -0.42168 -0.41917 -0.41618 -0.41174 -0.40765 -0.40334 -0.39325 -0.38499 -0.38382 -0.37099 -0.36560 -0.33999 -0.33656 -0.33106 -0.33045 -0.32621 -0.31853 -0.00606 0.01713 0.02390 0.03065 0.06331 0.06968 0.08105 0.09945 0.10115 0.10775 0.12018 0.12879 0.13540 0.14285 0.14474 0.15383 0.15474 0.16130 0.16348 0.17347 0.17640 0.18554 0.19004 0.19355 0.19718 0.20982 0.21312 0.22168 0.22843 0.23195 0.24046 0.24470 0.25387 0.25638 0.26325 0.26914 0.27099 0.27577 0.28457 0.28716 0.29022 0.29739 0.30025 0.30776 0.32238 0.32344 0.33265 0.33742 0.35095 0.36584 0.37251 0.37474 0.37933 0.40128 0.40855 0.44664 0.45470 0.47200 0.48179 0.48614 0.49969 0.50763 0.51668 0.52475 0.52808 0.53100 0.54117 0.56291 0.56889 0.58133 0.59228 0.60208 0.61737 0.62552 0.62902 0.65588 0.67018 0.67920 0.69333 0.76703 0.93276 0.94357 0.94541 0.95826 0.96598 0.97007 0.98084 0.98867 1.00269 1.00879 1.01071 1.01628 1.03060 1.03523 1.06857 1.07464 1.08768 1.09293 1.11210 1.12405 1.13552 1.14675 1.18141 1.19381 1.22684 1.23702 1.25669 1.25964 1.27316 1.30106 1.31868 1.33207 1.33630 1.34159 1.35264 1.36687 1.37256 1.37679 1.37773 1.39254 1.40231 1.41586 1.41887 1.44272 1.44479 1.44988 1.46830 1.47903 1.50002 1.50525 1.53588 1.54948 1.56406 1.57887 1.58587 1.60194 1.61912 1.63466 1.64159 1.65855 1.67127 1.71023 1.72209 1.73952 1.75172 1.79707 1.80583 1.85658 1.88338 1.92006 2.00310 2.00891 2.01493 2.03393 2.03782 2.07418 2.10770 2.11753 2.20462 2.21409 2.25298 2.27342 2.28420 2.31253 2.34815 2.35944 2.38438 2.41949 2.43304 2.49728 2.57433 2.59213 2.61681 2.64224 2.66157 2.68781 2.70823 2.71610 2.74678 2.74939 2.78393 2.79493 2.82000 2.88138 3.07978 3.09072 3.09515 3.10290 3.11249 3.12354 3.13875 3.14478 3.14699 3.16629 3.17961 3.19227 3.21395 3.28151 3.29337 3.29861 3.31578 3.32100 3.33113 3.36580 3.51166 3.52038 3.66198 3.68417 3.68473 3.72097 3.73129 3.78211 3.80274 3.81758 3.82091 3.83420 3.85283 3.86749 3.87984 3.88216 3.88855 3.89641 3.90709 3.91167 3.92285 3.95085 3.96115 3.97290 4.09442 4.22047 4.24293 4.36174 4.64237 4.66253 4.96001 4.99033 4.99991 5.00095 5.03785 5.08115 5.16309 5.31721 5.35836 5.37091 5.38925 5.39803 5.46527 5.55582 5.63078 5.63639 5.64604 5.65214 5.71951 5.74201 5.76905 6.32369 6.33888 6.38277 6.40359 6.43472 6.46823 6.49224 6.58610 6.67789 14.54714 49.86795 49.87622 49.88357 49.89839 49.92191 49.93442 49.97261 66.82605 66.84750 66.85804 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.722558 0.555113 0.517355 0.322854 -0.688426 0.338242 -0.822472 0.485525 0.325073 0.344562 -0.684507 0.337539 -0.728247 0.444778 0.311119 -0.716212 0.425107 0.317640 -0.764441 0.398041 0.369837 0.940037 -0.441962 -0.434000 -0.429996 -0.00000 7.97785594e-01 8.77249893e-01 6.76044602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0278 2.2297 1.7183 3.4693 -63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365 5.3605 -11.5876 6.2271 7.3907 5.7794 -13.4365 -11.5377 -9.8426 10.3908 -6.9186 -53.2728 14.9280 19.7616 8.2886 -26.5250 -3.8125 -1520.8188 -1395.3748 -258.6287 97.3002 169.7507 51.2178 -65.0522 -33.1322 -59.6349 -534.5208 -383.8447 -222.4952 -54.4372 32.3330 3.5791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0728373 9.461E-9 1.017E-5 -4.0364516,-0.5564788,4.5929304,-10.8112654,7.5179045,3.4595683 C01 [X(B1F3H14O7)] 0.0923872 1.3480771 0.1929201 -0.000003457 -0.000004435 0.000015647 -0.000002526 0.000002025 -0.000018676 0.000017403 -0.000002125 -0.000011800 0.000001481 -0.000006390 0.000009874 -0.000024222 0.000000454 -0.000004583 0.000015998 0.000000387 0.000006397 -0.000005092 -0.000000673 0.000013415 -0.000008148 0.000005737 -0.000002858 0.000002144 -0.000002987 0.000003811 0.000001903 -0.000000220 -0.000002982 0.000011026 0.000000093 -0.000009405 -0.000003388 0.000001288 -0.000003345 -0.000002350 0.000002324 0.000003895 -0.000003790 -0.000005416 -0.000009959 -0.000002214 0.000001426 -0.000001406 -0.000007366 0.000006423 0.000009423 -0.000006477 -0.000002487 -0.000005616 -0.000000081 0.000003566 0.000001857 -0.000008138 0.000007385 -0.000006838 0.000005481 0.000006998 0.000012463 0.000013899 -0.000005873 0.000002415 0.000023538 0.000004453 0.000041016 -0.000001052 -0.000014376 -0.000004473 -0.000018126 0.000006800 -0.000031775 0.000003553 -0.000004376 -0.000006497 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF93 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; Optimization 7H2O-BF3/ CONF93 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF93/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 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 17 19 19 22 22 22 2 3 8 13 16 11 6 9 14 8 10 22 12 20 14 15 17 18 19 20 21 23 24 25 1.0317 1.0247 1.0156 1.5158 1.5509 0.9654 0.9733 0.9656 1.7258 1.5722 0.9652 1.453 0.9721 1.8566 0.9901 0.9662 0.9912 0.966 1.736 0.9793 0.9768 1.4277 1.4054 1.4297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 14 14 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.9411 107.5388 105.7662 105.1945 105.4089 110.6501 115.731 116.4597 113.1014 104.925 110.5509 93.5036 106.4629 108.7818 105.4721 99.1325 109.8545 105.7297 113.7617 97.2525 103.1554 111.5185 108.3263 111.3994 108.9797 107.1871 109.3905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 11 1 1 1 5 16 11 2 3 8 14 17 20 2 3 8 14 17 20 13 16 7 13 19 19 13 16 7 13 19 19 12 12 5 4 5 5 12 12 5 4 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.5637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7907 182.6632 177.7866 169.9793 168.0435 183.0437 174.9078 185.7623 177.2856 169.9219 187.3161 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 2 15 2 15 23 24 25 23 24 25 17 21 17 21 20 21 20 21 115.2488 -23.1434 -129.9951 91.6127 -138.3229 -25.0761 -23.6931 89.5537 122.8672 13.3128 8.401 -101.1534 28.2512 -86.7178 -84.3231 160.7079 -151.4124 -31.4868 88.874 70.8964 -169.1779 -48.8171 -147.6904 112.24 106.6981 6.6284 -110.4562 -4.2751 1.2644 107.4455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00062 0.00173 0.00223 0.00340 0.00551 0.00575 0.00663 0.00803 0.00955 0.01009 0.01112 0.01131 0.01203 0.01352 0.01393 0.01526 0.01705 0.01744 0.01858 0.02164 0.02334 0.02584 0.02667 0.02756 0.02826 0.03043 0.03256 0.03517 0.03854 0.04575 0.05251 0.05594 0.06212 0.06592 0.06822 0.07304 0.07622 0.07955 0.08747 0.09351 0.09928 0.11980 0.13430 0.14011 0.17183 0.18265 0.19675 0.26343 0.27470 0.33686 0.34453 0.35932 0.38077 0.38929 0.39554 0.44589 0.45483 0.46249 0.48101 0.48245 0.49011 0.52354 0.52410 0.52573 0.52591 0.52611 1.57976 4.00642 Angle between quadratic step and forces= 75.31 degrees. 1 2 3 0.00143868 0.00000252 0.00000000 0.00000164 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94972 1.93633 1.91929 2.86444 2.93079 1.82437 1.83936 1.82463 3.26125 2.97108 1.82403 2.74577 1.83707 3.50848 1.87109 1.82593 1.87301 1.82555 3.28063 1.85058 1.84581 2.69797 2.65578 2.70174 1.90138 1.87691 1.84597 1.83599 1.83973 1.93121 2.01989 2.03261 1.97399 1.83129 1.92948 1.63195 1.85813 1.89860 1.84084 1.73019 1.91732 1.84533 1.98552 1.69738 1.80040 1.94636 1.89065 1.94429 1.90205 1.87077 1.90923 3.15143 3.03322 3.18807 3.10296 2.96670 2.93291 3.19471 3.05272 3.24216 3.09422 2.96570 3.26928 2.01147 -0.40393 -2.26884 1.59894 -2.41419 -0.43766 -0.41352 1.56301 2.14444 0.23235 0.14663 -1.76546 0.49308 -1.51351 -1.47172 2.80488 -2.64265 -0.54955 1.55114 1.23738 -2.95271 -0.85202 -2.57768 1.95896 1.86223 0.11569 -1.92782 -0.07461 0.02207 1.87528 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00020 0.00002 0.00057 -0.00078 -0.00002 -0.00001 -0.00001 0.00027 -0.00020 -0.00000 -0.00002 0.00001 -0.00008 -0.00001 -0.00000 0.00007 0.00001 -0.00039 -0.00001 -0.00003 0.00011 -0.00018 0.00001 -0.00007 -0.00019 -0.00009 0.00005 -0.00113 -0.00039 0.00021 0.00014 0.00005 0.00012 0.00289 0.00030 0.00036 -0.00015 -0.00005 -0.00012 -0.00045 -0.00013 -0.00136 -0.00029 -0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00007 0.00004 -0.00014 -0.00006 -0.00014 0.00032 0.00006 -0.00032 -0.00024 0.00049 0.00060 0.00032 0.00064 -0.00020 -0.00043 -0.00101 -0.00077 -0.00135 0.00129 0.00133 0.00098 0.00102 0.00153 0.00189 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2.93001 1.82436 1.83935 1.82462 3.26152 2.97087 1.82402 2.74575 1.83708 3.50840 1.87108 1.82592 1.87308 1.82556 3.28024 1.85057 1.84578 2.69807 2.65561 2.70175 1.90131 1.87672 1.84588 1.83604 1.83860 1.93082 2.02010 2.03274 1.97404 1.83140 1.93236 1.63224 1.85849 1.89845 1.84079 1.73007 1.91688 1.84520 1.98416 1.69708 1.80040 1.94635 1.89069 1.94427 1.90208 1.87070 1.90927 3.15129 3.03316 3.18793 3.10328 2.96676 2.93259 3.19448 3.05321 3.24277 3.09454 2.96634 3.26909 2.01105 -0.40494 -2.26961 1.59759 -2.41290 -0.43633 -0.41255 1.56403 2.14597 0.23425 0.14853 -1.76320 0.49273 -1.51391 -1.47145 2.80510 -2.64262 -0.54948 1.55128 1.23684 -2.95321 -0.85245 -2.57670 1.96058 1.86269 0.11680 -1.92920 -0.07639 0.02009 1.87290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.006120 0.001439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.237735e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.7060499582 25 25 25 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) -0.0251515499 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031747 0.000000 1.024659 1.673543 0.000000 6.336675 6.761316 5.953386 0.000000 4.128919 3.419426 4.917571 7.785408 0.000000 3.936962 3.418655 4.703543 6.992630 0.973345 0.000000 2.584101 3.063900 2.973240 4.653958 4.132836 3.387667 0.000000 1.015643 1.651543 1.626959 5.644910 3.903916 3.484140 1.572226 0.000000 4.438984 3.800432 5.335894 8.470493 0.965553 1.540240 4.499183 4.238724 0.000000 3.152916 3.694924 3.660130 5.115677 4.449818 3.666540 0.965233 2.172846 4.638515 0.000000 5.533552 5.891198 5.145541 0.965417 6.978737 6.234041 4.021330 4.886187 7.697669 4.619331 0.000000 5.232192 5.544365 5.021591 1.536397 6.265900 5.464376 3.404210 4.470807 6.954413 3.947640 0.972137 0.000000 2.546779 1.515795 3.061973 7.618154 2.714741 3.102533 4.132864 3.001715 3.183111 4.763328 6.697648 6.300487 0.000000 2.969843 2.031913 3.642495 7.591818 1.725777 2.195076 3.956701 3.130690 2.255193 4.501138 6.697897 6.174729 0.990139 0.000000 3.014549 2.043126 3.261066 7.368196 3.130476 3.476868 4.454105 3.433636 3.785476 5.207732 6.417638 6.098077 0.966238 1.557060 0.000000 2.569577 3.112025 1.550909 5.503918 6.247698 5.983619 3.879528 2.941647 6.767751 4.616260 4.751360 4.927198 4.292271 4.945737 4.211795 0.000000 2.849511 3.507727 1.968671 4.598305 6.351372 5.940700 3.415281 2.875574 6.892653 4.133738 3.903324 4.110280 4.757245 5.259236 4.684926 0.991155 0.000000 3.059113 3.324124 2.087163 5.511097 6.277204 6.071470 4.339510 3.449006 6.896460 5.177521 4.698132 4.942837 4.224283 4.916209 3.929921 0.966038 1.560375 0.000000 3.650027 4.396511 3.134981 3.305984 6.597564 5.959566 2.858451 3.168782 7.113435 3.391794 2.816814 2.958899 5.676056 5.916138 5.679148 2.707924 1.736035 3.195089 0.000000 4.265892 4.866819 3.763495 2.374329 6.729376 6.046102 3.167620 3.716997 7.333190 3.763575 1.856610 2.147708 5.988554 6.159582 5.869765 3.272450 2.311460 3.513037 0.979284 0.000000 3.083670 3.824440 2.828445 3.602133 5.781659 5.107068 1.895468 2.410165 6.247355 2.425634 3.044931 2.864946 5.106614 5.234251 5.219304 2.919171 2.096666 3.457339 0.976759 1.532466 0.000000 3.471415 3.577767 3.815607 4.300110 3.651271 2.790839 1.452998 2.572713 4.218334 2.035543 3.614812 2.813323 4.199106 3.817758 4.317662 4.610252 4.140567 4.798258 3.555699 3.466648 2.742534 0.000000 4.698198 4.918259 4.872254 3.306457 4.894459 3.983049 2.381462 3.767737 5.460127 2.707100 2.844159 1.891611 5.572226 5.199155 5.587841 5.350225 4.672065 5.513529 3.624119 3.242037 2.994252 1.427703 0.000000 3.295699 3.150407 3.429511 4.352883 3.552055 2.936308 2.317419 2.700849 4.337967 3.172404 3.479224 2.903537 3.528765 3.308023 3.360636 4.059522 3.747675 3.980993 3.639262 3.446323 3.059471 1.405380 2.306201 0.000000 4.116626 4.001761 4.717700 5.526992 2.797133 1.827080 2.381418 3.291813 3.238295 2.557757 4.902298 4.022537 4.266254 3.589675 4.519239 5.764634 5.420911 5.944507 4.933312 4.889026 4.058562 1.429698 2.299714 2.313722 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8982,1.9618,.8262;1.6632,1.8206,.1485;.1422,2.4823,.3706;-4.1885,-1.4009,-.8976;3.5621,-.9894,-.2882;2.7441,-1.42,.0165;-.2099,-.3307,1.2669;.5113,1.0487,1.0456;4.1629,-1.0244,.4669;-.1448,-.6997,2.1564;-3.3637,-.9651,-1.1462;-2.6623,-1.5238,-.7705;2.8242,1.5736,-.7943;3.1189,.6413,-.6383;2.4963,1.5917,-1.703;-1.1356,3.129,-.2246;-1.7899,2.4186,-.0018;-1.0791,3.1399,-1.1889;-2.6353,1.0599,.6713;-3.0048,.4522,-.0019;-1.852,.5778,1;-.0376,-1.3262,.2226;-1.158,-2.2081,.1497;.0992,-.6583,-1.0064;1.12,-2.1322,.4562; 0.7588222 0.5572771 0.3760762 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072837347635 -860.072837348 1 8.572725150043e+02 -3.634987095575e+03 1.119949589828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D+01 1.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D+00 1.45D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.69D-02 1.88D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.85D-05 8.38D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.30D-07 4.85D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.68D-10 1.58D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-13 4.39D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.878 -0.429 93.791 0.118 -2.693 88.869 90.559 -0.026 87.635 1.014 -3.474 85.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4010.300S Tue Apr 25 15:29:25 2023 -24.64748 -24.64491 -24.64121 -19.17574 -19.13701 -19.13488 -19.13375 -19.13130 -19.13044 -19.11774 -6.85791 -1.19945 -1.15648 -1.15444 -1.08047 -1.03020 -1.02435 -1.01942 -1.01681 -1.01438 -0.99946 -0.57972 -0.57739 -0.57330 -0.54827 -0.54307 -0.54140 -0.53818 -0.52717 -0.51991 -0.50373 -0.49592 -0.44658 -0.43224 -0.42168 -0.41917 -0.41618 -0.41174 -0.40765 -0.40334 -0.39325 -0.38499 -0.38382 -0.37099 -0.36560 -0.33999 -0.33656 -0.33106 -0.33045 -0.32621 -0.31853 -0.00606 0.01713 0.02390 0.03065 0.06331 0.06968 0.08105 0.09945 0.10115 0.10775 0.12018 0.12879 0.13540 0.14285 0.14474 0.15383 0.15474 0.16130 0.16348 0.17347 0.17640 0.18554 0.19004 0.19355 0.19718 0.20982 0.21312 0.22168 0.22843 0.23195 0.24046 0.24470 0.25387 0.25638 0.26325 0.26914 0.27099 0.27577 0.28457 0.28716 0.29022 0.29739 0.30025 0.30776 0.32238 0.32344 0.33265 0.33742 0.35095 0.36584 0.37251 0.37474 0.37933 0.40128 0.40855 0.44664 0.45470 0.47200 0.48179 0.48614 0.49969 0.50763 0.51668 0.52475 0.52808 0.53100 0.54117 0.56291 0.56889 0.58133 0.59228 0.60208 0.61737 0.62552 0.62902 0.65588 0.67018 0.67920 0.69333 0.76703 0.93276 0.94357 0.94541 0.95826 0.96598 0.97007 0.98084 0.98867 1.00269 1.00879 1.01071 1.01628 1.03060 1.03523 1.06857 1.07464 1.08768 1.09293 1.11210 1.12405 1.13552 1.14675 1.18141 1.19381 1.22684 1.23702 1.25669 1.25964 1.27316 1.30106 1.31868 1.33207 1.33630 1.34159 1.35264 1.36687 1.37256 1.37679 1.37773 1.39254 1.40231 1.41586 1.41887 1.44272 1.44479 1.44988 1.46830 1.47903 1.50002 1.50525 1.53588 1.54948 1.56406 1.57887 1.58587 1.60194 1.61912 1.63466 1.64159 1.65855 1.67127 1.71023 1.72209 1.73952 1.75172 1.79707 1.80583 1.85658 1.88338 1.92006 2.00310 2.00891 2.01493 2.03393 2.03782 2.07418 2.10770 2.11753 2.20462 2.21409 2.25298 2.27342 2.28420 2.31253 2.34815 2.35944 2.38438 2.41949 2.43304 2.49728 2.57433 2.59213 2.61681 2.64224 2.66157 2.68781 2.70823 2.71610 2.74678 2.74939 2.78393 2.79493 2.82000 2.88138 3.07978 3.09072 3.09515 3.10290 3.11249 3.12354 3.13875 3.14478 3.14699 3.16629 3.17961 3.19227 3.21395 3.28151 3.29337 3.29861 3.31578 3.32100 3.33113 3.36580 3.51166 3.52038 3.66198 3.68417 3.68473 3.72097 3.73129 3.78211 3.80274 3.81758 3.82091 3.83420 3.85283 3.86749 3.87985 3.88216 3.88855 3.89641 3.90710 3.91167 3.92285 3.95085 3.96115 3.97290 4.09442 4.22047 4.24293 4.36174 4.64237 4.66253 4.96001 4.99033 4.99991 5.00095 5.03785 5.08115 5.16309 5.31721 5.35836 5.37091 5.38925 5.39803 5.46527 5.55582 5.63078 5.63639 5.64604 5.65214 5.71951 5.74201 5.76905 6.32369 6.33888 6.38277 6.40359 6.43472 6.46823 6.49224 6.58610 6.67789 14.54714 49.86795 49.87622 49.88357 49.89839 49.92191 49.93442 49.97262 66.82605 66.84750 66.85804 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.722558 0.555113 0.517354 0.322854 -0.688426 0.338242 -0.822471 0.485525 0.325072 0.344561 -0.684508 0.337539 -0.728246 0.444777 0.311119 -0.716211 0.425107 0.317640 -0.764442 0.398041 0.369837 0.940037 -0.441963 -0.434000 -0.429996 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.835434 -0.025111 -0.477910 -0.024114 0.027649 0.026535 0.003437 0.940037 -0.441963 -0.434000 -0.429996 -0.00000 7.97786792e-01 8.77251053e-01 6.76044821e-01 9.68775902e+01 -4.28975173e-01 9.37909503e+01 1.18165667e-01 -2.69346414e+00 8.88686174e+01 -15.9099 -0.0002 0.0005 0.0013 7.5396 9.0595 23.1200 28.8095 40.6369 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 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2361 27.5240 40.4749 52.8454 57.2515 71.5987 77.5940 89.6906 119.3906 134.6139 158.4825 169.7254 182.0935 210.3226 222.9333 232.1106 238.3661 254.7530 286.8516 301.1754 303.1202 313.1250 325.9268 339.7686 369.7738 389.3611 394.9243 460.2306 480.0657 490.8137 501.8819 515.1184 542.4263 563.8811 591.1397 627.7233 685.1007 742.6483 775.0579 813.2423 901.6267 920.0939 926.0452 952.0536 994.2178 1005.6619 1144.8403 1330.0076 1602.8897 1605.6976 1631.7479 1634.7951 1667.3470 1739.7872 1758.5308 2482.3850 2653.1538 2873.1236 3274.9840 3298.6392 3522.4417 3583.9478 3652.0865 3679.3529 3815.8782 3818.1043 3823.0696 3830.4099 3831.8513 5.8441 4.9658 5.2009 11.0783 6.9166 5.3317 9.0474 6.9628 6.6273 5.7229 6.7138 6.9796 6.1420 1.1316 3.2887 2.2871 1.9879 5.7338 4.0614 1.2572 1.5097 3.3265 1.1536 1.2048 6.8756 1.2995 2.0069 1.1376 1.2028 5.0152 7.0291 4.9004 1.1313 1.0802 1.0499 1.0436 1.0716 8.5850 1.0393 1.1086 1.4227 1.3817 2.4348 2.1114 1.1298 4.5111 1.7333 1.0991 1.0777 1.0786 1.0697 1.0688 1.0723 1.0420 1.0382 1.1177 1.0990 1.0452 1.0665 1.0664 1.0595 1.0712 1.0577 1.0560 1.0661 1.0662 1.0658 1.0713 1.0728 0.0016 0.0022 0.0050 0.0182 0.0134 0.0161 0.0321 0.0330 0.0557 0.0611 0.0994 0.1185 0.1200 0.0295 0.0963 0.0726 0.0665 0.2192 0.1969 0.0672 0.0817 0.1922 0.0722 0.0819 0.5539 0.1161 0.1844 0.1420 0.1633 0.7118 1.0432 0.7661 0.1961 0.2024 0.2162 0.2423 0.2963 2.7897 0.3678 0.4320 0.6814 0.6892 1.2302 1.1275 0.6580 2.6880 1.3385 1.1455 1.6313 1.6384 1.6780 1.6830 1.7564 1.8582 1.8916 4.0581 4.5579 5.0833 6.7393 6.8364 7.7450 8.1070 8.3115 8.4226 9.1464 9.1575 9.1784 9.2613 9.2806 10.0088 8.8323 11.0357 1.9209 11.7932 4.4702 1.7996 2.8148 1.3026 1.6341 1.9012 48.8988 11.8911 208.7304 259.4144 46.0556 69.8082 46.6659 132.0789 228.3286 39.2853 60.8027 152.8046 214.2782 16.5787 72.1120 181.6373 52.9395 112.1092 20.8407 18.8995 64.0618 79.6546 118.1700 120.8204 199.6208 410.8637 4.0120 232.1201 61.0062 73.4322 77.5380 873.5401 622.9856 55.3292 672.1870 254.3200 541.7577 131.8146 141.8349 35.7842 169.4004 147.6213 66.3140 68.2075 4001.0792 2266.3517 1529.2476 1456.9767 1294.7988 631.8794 718.3582 524.3773 432.8849 151.9860 144.4277 127.1284 208.8220 157.7995 0.02 -0.00 0.01 -0.04 -0.01 -0.05 0.01 0.07 0.10 0.12 0.00 -0.30 -0.09 -0.02 -0.17 -0.05 -0.01 -0.05 -0.04 0.03 0.02 -0.01 0.01 0.00 0.02 -0.04 -0.25 -0.06 0.07 0.04 0.17 -0.03 -0.19 0.10 -0.04 -0.08 -0.11 -0.02 -0.14 -0.10 -0.02 -0.15 -0.18 -0.04 -0.11 -0.00 0.18 0.26 0.00 0.12 0.06 -0.03 0.49 0.26 0.01 0.00 -0.16 0.07 0.01 -0.19 -0.01 0.01 -0.10 0.00 -0.03 0.08 0.01 -0.04 0.09 0.03 -0.09 0.05 0.00 -0.00 0.16 0.03 -0.01 -0.08 -0.02 -0.02 -0.14 0.02 0.04 0.00 -0.04 0.00 0.11 0.10 0.07 0.34 0.06 0.03 0.19 0.03 -0.01 -0.08 0.02 -0.01 -0.09 -0.12 0.28 0.52 0.05 0.01 -0.07 -0.05 -0.01 0.05 -0.04 -0.01 0.03 -0.07 -0.08 -0.19 -0.01 -0.04 -0.03 -0.15 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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) 0 1-A -860.0728373 5.708E-9 1.016E-5 0.1848258 0.2059806 -859.8668567 -859.8659125 -859.9388308 -4.0364545,-0.5564761,4.5929306,-10.8112601,7.5179053,3.4595718 C01 [X(B1F3H14O7)] 0.0923874 1.3480786 0.192921 -1.3992205 0.0430099 0.121895 0.0340717 -0.838295 -0.1925426 0.1094691 -0.2196777 -1.3596468 0.5833771 0.0117328 -0.5070807 0.031265 0.3980677 -0.0608184 -0.5391717 -0.0304977 1.4912859 1.4328123 -0.442307 -0.1352935 -0.4425227 0.6008595 0.0508221 -0.0980208 0.0285584 0.3581634 0.3712879 -0.0336694 -0.0628739 -0.0008345 0.4065736 -0.0508587 -0.0244727 -0.0561195 0.3377946 -1.0826938 -0.1242376 0.0492072 -0.1063881 -0.8249939 -0.1206113 0.0558731 -0.1366153 -0.7772893 0.408838 -0.0211059 -0.0993251 -0.0336922 0.5335632 0.1991067 -0.1224674 0.1736105 0.593432 -1.162009 -0.2818493 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF93 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.7060499582 25 25 25 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) -0.0251515499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031747 0.000000 1.024659 1.673543 0.000000 6.336675 6.761316 5.953386 0.000000 4.128919 3.419426 4.917571 7.785408 0.000000 3.936962 3.418655 4.703543 6.992630 0.973345 0.000000 2.584101 3.063900 2.973240 4.653958 4.132836 3.387667 0.000000 1.015643 1.651543 1.626959 5.644910 3.903916 3.484140 1.572226 0.000000 4.438984 3.800432 5.335894 8.470493 0.965553 1.540240 4.499183 4.238724 0.000000 3.152916 3.694924 3.660130 5.115677 4.449818 3.666540 0.965233 2.172846 4.638515 0.000000 5.533552 5.891198 5.145541 0.965417 6.978737 6.234041 4.021330 4.886187 7.697669 4.619331 0.000000 5.232192 5.544365 5.021591 1.536397 6.265900 5.464376 3.404210 4.470807 6.954413 3.947640 0.972137 0.000000 2.546779 1.515795 3.061973 7.618154 2.714741 3.102533 4.132864 3.001715 3.183111 4.763328 6.697648 6.300487 0.000000 2.969843 2.031913 3.642495 7.591818 1.725777 2.195076 3.956701 3.130690 2.255193 4.501138 6.697897 6.174729 0.990139 0.000000 3.014549 2.043126 3.261066 7.368196 3.130476 3.476868 4.454105 3.433636 3.785476 5.207732 6.417638 6.098077 0.966238 1.557060 0.000000 2.569577 3.112025 1.550909 5.503918 6.247698 5.983619 3.879528 2.941647 6.767751 4.616260 4.751360 4.927198 4.292271 4.945737 4.211795 0.000000 2.849511 3.507727 1.968671 4.598305 6.351372 5.940700 3.415281 2.875574 6.892653 4.133738 3.903324 4.110280 4.757245 5.259236 4.684926 0.991155 0.000000 3.059113 3.324124 2.087163 5.511097 6.277204 6.071470 4.339510 3.449006 6.896460 5.177521 4.698132 4.942837 4.224283 4.916209 3.929921 0.966038 1.560375 0.000000 3.650027 4.396511 3.134981 3.305984 6.597564 5.959566 2.858451 3.168782 7.113435 3.391794 2.816814 2.958899 5.676056 5.916138 5.679148 2.707924 1.736035 3.195089 0.000000 4.265892 4.866819 3.763495 2.374329 6.729376 6.046102 3.167620 3.716997 7.333190 3.763575 1.856610 2.147708 5.988554 6.159582 5.869765 3.272450 2.311460 3.513037 0.979284 0.000000 3.083670 3.824440 2.828445 3.602133 5.781659 5.107068 1.895468 2.410165 6.247355 2.425634 3.044931 2.864946 5.106614 5.234251 5.219304 2.919171 2.096666 3.457339 0.976759 1.532466 0.000000 3.471415 3.577767 3.815607 4.300110 3.651271 2.790839 1.452998 2.572713 4.218334 2.035543 3.614812 2.813323 4.199106 3.817758 4.317662 4.610252 4.140567 4.798258 3.555699 3.466648 2.742534 0.000000 4.698198 4.918259 4.872254 3.306457 4.894459 3.983049 2.381462 3.767737 5.460127 2.707100 2.844159 1.891611 5.572226 5.199155 5.587841 5.350225 4.672065 5.513529 3.624119 3.242037 2.994252 1.427703 0.000000 3.295699 3.150407 3.429511 4.352883 3.552055 2.936308 2.317419 2.700849 4.337967 3.172404 3.479224 2.903537 3.528765 3.308023 3.360636 4.059522 3.747675 3.980993 3.639262 3.446323 3.059471 1.405380 2.306201 0.000000 4.116626 4.001761 4.717700 5.526992 2.797133 1.827080 2.381418 3.291813 3.238295 2.557757 4.902298 4.022537 4.266254 3.589675 4.519239 5.764634 5.420911 5.944507 4.933312 4.889026 4.058562 1.429698 2.299714 2.313722 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8982,1.9618,.8262;1.6632,1.8206,.1485;.1422,2.4823,.3706;-4.1885,-1.4009,-.8976;3.5621,-.9894,-.2882;2.7441,-1.42,.0165;-.2099,-.3307,1.2669;.5113,1.0487,1.0456;4.1629,-1.0244,.4669;-.1448,-.6997,2.1564;-3.3637,-.9651,-1.1462;-2.6623,-1.5238,-.7705;2.8242,1.5736,-.7943;3.1189,.6413,-.6383;2.4963,1.5917,-1.703;-1.1356,3.129,-.2246;-1.7899,2.4186,-.0018;-1.0791,3.1399,-1.1889;-2.6353,1.0599,.6713;-3.0048,.4522,-.0019;-1.852,.5778,1;-.0376,-1.3262,.2226;-1.158,-2.2081,.1497;.0992,-.6583,-1.0064;1.12,-2.1322,.4562; 0.7588222 0.5572771 0.3760762 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072837347642 -860.072837348 1 8.572725415511e+02 -3.634987101536e+03 1.119949569242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT69.900S Tue Apr 25 15:29:34 2023 -24.64749 -24.64491 -24.64121 -19.17574 -19.13701 -19.13488 -19.13375 -19.13130 -19.13044 -19.11774 -6.85791 -1.19945 -1.15648 -1.15444 -1.08047 -1.03020 -1.02435 -1.01942 -1.01681 -1.01438 -0.99946 -0.57972 -0.57739 -0.57330 -0.54827 -0.54307 -0.54140 -0.53818 -0.52717 -0.51991 -0.50373 -0.49592 -0.44658 -0.43224 -0.42168 -0.41917 -0.41618 -0.41174 -0.40765 -0.40334 -0.39325 -0.38499 -0.38382 -0.37099 -0.36560 -0.33999 -0.33656 -0.33106 -0.33045 -0.32621 -0.31853 -0.00606 0.01713 0.02390 0.03065 0.06331 0.06968 0.08105 0.09945 0.10115 0.10775 0.12018 0.12879 0.13540 0.14285 0.14474 0.15383 0.15474 0.16130 0.16348 0.17347 0.17640 0.18554 0.19004 0.19355 0.19718 0.20982 0.21312 0.22168 0.22843 0.23195 0.24046 0.24470 0.25387 0.25638 0.26325 0.26914 0.27099 0.27577 0.28457 0.28716 0.29022 0.29739 0.30025 0.30776 0.32238 0.32344 0.33265 0.33742 0.35095 0.36584 0.37251 0.37474 0.37933 0.40128 0.40855 0.44664 0.45470 0.47200 0.48179 0.48614 0.49969 0.50763 0.51668 0.52475 0.52808 0.53100 0.54117 0.56291 0.56889 0.58133 0.59228 0.60208 0.61737 0.62552 0.62902 0.65588 0.67018 0.67920 0.69333 0.76703 0.93276 0.94357 0.94541 0.95826 0.96598 0.97007 0.98084 0.98867 1.00269 1.00879 1.01071 1.01628 1.03060 1.03523 1.06857 1.07464 1.08768 1.09293 1.11210 1.12405 1.13552 1.14675 1.18141 1.19381 1.22684 1.23702 1.25669 1.25964 1.27316 1.30106 1.31868 1.33207 1.33630 1.34159 1.35264 1.36687 1.37256 1.37679 1.37773 1.39254 1.40231 1.41586 1.41887 1.44272 1.44479 1.44988 1.46830 1.47903 1.50002 1.50525 1.53588 1.54948 1.56406 1.57887 1.58587 1.60194 1.61912 1.63466 1.64159 1.65855 1.67127 1.71023 1.72209 1.73952 1.75172 1.79707 1.80583 1.85658 1.88338 1.92006 2.00310 2.00891 2.01493 2.03393 2.03782 2.07418 2.10770 2.11753 2.20462 2.21409 2.25298 2.27342 2.28420 2.31253 2.34815 2.35944 2.38438 2.41949 2.43304 2.49728 2.57433 2.59213 2.61681 2.64224 2.66157 2.68781 2.70823 2.71610 2.74678 2.74939 2.78393 2.79493 2.82000 2.88138 3.07978 3.09072 3.09515 3.10290 3.11249 3.12354 3.13875 3.14478 3.14699 3.16629 3.17961 3.19227 3.21395 3.28151 3.29337 3.29861 3.31578 3.32100 3.33113 3.36580 3.51166 3.52038 3.66198 3.68417 3.68473 3.72097 3.73129 3.78211 3.80274 3.81757 3.82091 3.83420 3.85283 3.86749 3.87984 3.88216 3.88855 3.89641 3.90709 3.91167 3.92285 3.95085 3.96115 3.97290 4.09442 4.22047 4.24293 4.36174 4.64237 4.66253 4.96001 4.99033 4.99991 5.00095 5.03785 5.08115 5.16309 5.31721 5.35836 5.37091 5.38925 5.39803 5.46527 5.55582 5.63078 5.63638 5.64604 5.65214 5.71951 5.74201 5.76905 6.32369 6.33888 6.38277 6.40359 6.43472 6.46823 6.49224 6.58610 6.67789 14.54714 49.86795 49.87622 49.88357 49.89839 49.92191 49.93442 49.97261 66.82605 66.84750 66.85804 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.722558 0.555113 0.517355 0.322854 -0.688427 0.338243 -0.822472 0.485525 0.325073 0.344562 -0.684507 0.337539 -0.728248 0.444778 0.311119 -0.716212 0.425107 0.317640 -0.764440 0.398041 0.369836 0.940037 -0.441962 -0.434000 -0.429996 -0.00000 2.0278 2.2297 1.7183 3.4693 -63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365 5.3605 -11.5876 6.2271 7.3907 5.7794 -13.4365 -11.5377 -9.8426 10.3908 -6.9186 -53.2727 14.9280 19.7616 8.2886 -26.5250 -3.8125 -1520.8187 -1395.3746 -258.6287 97.3001 169.7507 51.2178 -65.0522 -33.1322 -59.6349 -534.5208 -383.8446 -222.4952 -54.4373 32.3330 3.5791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0728373 RMSD=7.804e-09 Dipole=0.0923875,1.3480764,0.1929191 Quadrupole=-4.0364491,-0.5564822,4.5929313,-10.8112659,7.5179034,3.4595665 PG=C01 [X(B1F3H14O7)] 0 0.8171112512 2.0906810247 0.3629968675 0 0.4325235316 2.001663077 1.3162382012 0 1.7605838732 1.6912948989 0.3463541267 0 1.4006214395 -3.6319036254 -2.2950081662 0 -2.764592702 1.1705104088 2.1994765582 0 -2.7181195493 0.6755789871 1.3626470242 0 -0.4842560475 0.4735370699 -1.1761161996 0 0.2580333875 1.5034648081 -0.2486731069 0 -3.3046315157 1.9468514696 2.0046820488 0 -1.0201854444 0.8557807438 -1.8820508142 0 1.3413827388 -3.0953116421 -1.4946396424 0 0.4167989071 -2.796860203 -1.4611541006 0 -0.1968443057 1.9014994586 2.6915556838 0 -1.1390992496 1.6322460059 2.5500149168 0 0.2122397999 1.1672525608 3.1681558078 0 3.1296277954 0.9937924196 0.1353391022 0 2.8808682472 0.3784322848 -0.6007582773 0 3.3300965765 0.4286098618 0.8927096368 0 2.120028839 -0.4248958432 -1.9385189503 0 2.0006907895 -1.3876111614 -1.8045952255 0 1.2210959624 -0.068265042 -1.8014361068 0 -1.1298572199 -0.6465910953 -0.513005473 0 -1.1846206185 -1.7952408379 -1.3591376509 0 -0.3911726554 -0.9630008347 0.6399576331 0 -2.4740982442 -0.3296749441 -0.1433867283 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF93 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.7060499582 25 25 25 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) -0.0251515499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031747 0.000000 1.024659 1.673543 0.000000 6.336675 6.761316 5.953386 0.000000 4.128919 3.419426 4.917571 7.785408 0.000000 3.936962 3.418655 4.703543 6.992630 0.973345 0.000000 2.584101 3.063900 2.973240 4.653958 4.132836 3.387667 0.000000 1.015643 1.651543 1.626959 5.644910 3.903916 3.484140 1.572226 0.000000 4.438984 3.800432 5.335894 8.470493 0.965553 1.540240 4.499183 4.238724 0.000000 3.152916 3.694924 3.660130 5.115677 4.449818 3.666540 0.965233 2.172846 4.638515 0.000000 5.533552 5.891198 5.145541 0.965417 6.978737 6.234041 4.021330 4.886187 7.697669 4.619331 0.000000 5.232192 5.544365 5.021591 1.536397 6.265900 5.464376 3.404210 4.470807 6.954413 3.947640 0.972137 0.000000 2.546779 1.515795 3.061973 7.618154 2.714741 3.102533 4.132864 3.001715 3.183111 4.763328 6.697648 6.300487 0.000000 2.969843 2.031913 3.642495 7.591818 1.725777 2.195076 3.956701 3.130690 2.255193 4.501138 6.697897 6.174729 0.990139 0.000000 3.014549 2.043126 3.261066 7.368196 3.130476 3.476868 4.454105 3.433636 3.785476 5.207732 6.417638 6.098077 0.966238 1.557060 0.000000 2.569577 3.112025 1.550909 5.503918 6.247698 5.983619 3.879528 2.941647 6.767751 4.616260 4.751360 4.927198 4.292271 4.945737 4.211795 0.000000 2.849511 3.507727 1.968671 4.598305 6.351372 5.940700 3.415281 2.875574 6.892653 4.133738 3.903324 4.110280 4.757245 5.259236 4.684926 0.991155 0.000000 3.059113 3.324124 2.087163 5.511097 6.277204 6.071470 4.339510 3.449006 6.896460 5.177521 4.698132 4.942837 4.224283 4.916209 3.929921 0.966038 1.560375 0.000000 3.650027 4.396511 3.134981 3.305984 6.597564 5.959566 2.858451 3.168782 7.113435 3.391794 2.816814 2.958899 5.676056 5.916138 5.679148 2.707924 1.736035 3.195089 0.000000 4.265892 4.866819 3.763495 2.374329 6.729376 6.046102 3.167620 3.716997 7.333190 3.763575 1.856610 2.147708 5.988554 6.159582 5.869765 3.272450 2.311460 3.513037 0.979284 0.000000 3.083670 3.824440 2.828445 3.602133 5.781659 5.107068 1.895468 2.410165 6.247355 2.425634 3.044931 2.864946 5.106614 5.234251 5.219304 2.919171 2.096666 3.457339 0.976759 1.532466 0.000000 3.471415 3.577767 3.815607 4.300110 3.651271 2.790839 1.452998 2.572713 4.218334 2.035543 3.614812 2.813323 4.199106 3.817758 4.317662 4.610252 4.140567 4.798258 3.555699 3.466648 2.742534 0.000000 4.698198 4.918259 4.872254 3.306457 4.894459 3.983049 2.381462 3.767737 5.460127 2.707100 2.844159 1.891611 5.572226 5.199155 5.587841 5.350225 4.672065 5.513529 3.624119 3.242037 2.994252 1.427703 0.000000 3.295699 3.150407 3.429511 4.352883 3.552055 2.936308 2.317419 2.700849 4.337967 3.172404 3.479224 2.903537 3.528765 3.308023 3.360636 4.059522 3.747675 3.980993 3.639262 3.446323 3.059471 1.405380 2.306201 0.000000 4.116626 4.001761 4.717700 5.526992 2.797133 1.827080 2.381418 3.291813 3.238295 2.557757 4.902298 4.022537 4.266254 3.589675 4.519239 5.764634 5.420911 5.944507 4.933312 4.889026 4.058562 1.429698 2.299714 2.313722 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8982,1.9618,.8262;1.6632,1.8206,.1485;.1422,2.4823,.3706;-4.1885,-1.4009,-.8976;3.5621,-.9894,-.2882;2.7441,-1.42,.0165;-.2099,-.3307,1.2669;.5113,1.0487,1.0456;4.1629,-1.0244,.4669;-.1448,-.6997,2.1564;-3.3637,-.9651,-1.1462;-2.6623,-1.5238,-.7705;2.8242,1.5736,-.7943;3.1189,.6413,-.6383;2.4963,1.5917,-1.703;-1.1356,3.129,-.2246;-1.7899,2.4186,-.0018;-1.0791,3.1399,-1.1889;-2.6353,1.0599,.6713;-3.0048,.4522,-.0019;-1.852,.5778,1;-.0376,-1.3262,.2226;-1.158,-2.2081,.1497;.0992,-.6583,-1.0064;1.12,-2.1322,.4562; 0.7588222 0.5572771 0.3760762 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072837347642 -860.072837348 1 8.572725415511e+02 -3.634987101536e+03 1.119949569242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.7042 160.93 0.0393 0.000 51 52 0.67077 51 53 -0.17830 -859.789714316 2 Singlet-A 7.8807 157.33 0.0376 0.000 49 52 -0.27078 50 52 0.60832 50 53 -0.17617 3 Singlet-A 7.9339 156.27 0.0453 0.000 49 52 0.61559 50 52 0.21756 50 53 -0.19318 4 Singlet-A 7.9956 155.06 0.0580 0.000 48 52 0.63573 48 53 0.28098 5 Singlet-A 8.1894 151.40 0.1194 0.000 46 52 0.12846 46 53 0.12933 47 52 0.63987 47 54 0.15038 6 Singlet-A 8.2793 149.75 0.0120 0.000 46 52 0.63890 46 54 0.13937 47 52 -0.12780 47 53 0.11916 7 Singlet-A 8.4814 146.18 0.0106 0.000 50 53 -0.11022 51 52 0.18778 51 53 0.64226 8 Singlet-A 8.6104 143.99 0.0175 0.000 49 52 0.13103 49 53 0.11706 50 52 0.25366 50 53 0.58099 50 55 0.10830 50 56 0.10031 51 53 0.16052 9 Singlet-A 8.6702 143.00 0.0166 0.000 51 54 0.67798 10 Singlet-A 8.7471 141.74 0.0258 0.000 48 52 -0.29559 48 53 0.60481 11 Singlet-A 8.7749 141.29 0.0051 0.000 49 53 0.65788 50 53 -0.17795 12 Singlet-A 8.8173 140.61 0.0031 0.000 49 54 0.46260 49 55 -0.19155 50 54 -0.43319 50 55 0.10601 13 Singlet-A 8.8510 140.08 0.0079 0.000 51 55 0.68277 14 Singlet-A 8.9128 139.11 0.0621 0.000 45 52 0.66322 50 54 0.10762 15 Singlet-A 8.9379 138.72 0.0012 0.000 45 52 -0.11193 47 54 0.12921 49 54 0.30568 49 55 -0.25155 50 54 0.49626 50 55 0.19211 16 Singlet-A 8.9789 138.08 0.0158 0.000 44 52 -0.13046 45 52 0.11994 46 52 -0.15405 46 53 0.20064 47 52 -0.11676 47 53 0.29229 47 54 0.13507 48 54 0.49155 17 Singlet-A 8.9922 137.88 0.0012 0.000 47 54 -0.15311 49 54 0.39582 49 55 0.36548 50 54 0.16125 50 55 -0.34396 18 Singlet-A 9.0295 137.31 0.0025 0.000 46 52 -0.11774 46 53 0.14438 47 53 0.52609 48 54 -0.37854 19 Singlet-A 9.0476 137.04 0.0325 0.000 44 52 -0.25437 46 53 0.19792 46 54 -0.10163 47 52 -0.13987 47 54 0.45634 48 54 -0.25818 50 55 -0.17744 20 Singlet-A 9.0776 136.58 0.0016 0.000 44 52 0.61116 47 54 0.23666 49 55 0.14472 PT3215.600S Tue Apr 25 15:36:21 2023 -24.64749 -24.64491 -24.64121 -19.17574 -19.13701 -19.13488 -19.13375 -19.13130 -19.13044 -19.11774 -6.85791 -1.19945 -1.15648 -1.15444 -1.08047 -1.03020 -1.02435 -1.01942 -1.01681 -1.01438 -0.99946 -0.57972 -0.57739 -0.57330 -0.54827 -0.54307 -0.54140 -0.53818 -0.52717 -0.51991 -0.50373 -0.49592 -0.44658 -0.43224 -0.42168 -0.41917 -0.41618 -0.41174 -0.40765 -0.40334 -0.39325 -0.38499 -0.38382 -0.37099 -0.36560 -0.33999 -0.33656 -0.33106 -0.33045 -0.32621 -0.31853 -0.00606 0.01713 0.02390 0.03065 0.06331 0.06968 0.08105 0.09945 0.10115 0.10775 0.12018 0.12879 0.13540 0.14285 0.14474 0.15383 0.15474 0.16130 0.16348 0.17347 0.17640 0.18554 0.19004 0.19355 0.19718 0.20982 0.21312 0.22168 0.22843 0.23195 0.24046 0.24470 0.25387 0.25638 0.26325 0.26914 0.27099 0.27577 0.28457 0.28716 0.29022 0.29739 0.30025 0.30776 0.32238 0.32344 0.33265 0.33742 0.35095 0.36584 0.37251 0.37474 0.37933 0.40128 0.40855 0.44664 0.45470 0.47200 0.48179 0.48614 0.49969 0.50763 0.51668 0.52475 0.52808 0.53100 0.54117 0.56291 0.56889 0.58133 0.59228 0.60208 0.61737 0.62552 0.62902 0.65588 0.67018 0.67920 0.69333 0.76703 0.93276 0.94357 0.94541 0.95826 0.96598 0.97007 0.98084 0.98867 1.00269 1.00879 1.01071 1.01628 1.03060 1.03523 1.06857 1.07464 1.08768 1.09293 1.11210 1.12405 1.13552 1.14675 1.18141 1.19381 1.22684 1.23702 1.25669 1.25964 1.27316 1.30106 1.31868 1.33207 1.33630 1.34159 1.35264 1.36687 1.37256 1.37679 1.37773 1.39254 1.40231 1.41586 1.41887 1.44272 1.44479 1.44988 1.46830 1.47903 1.50002 1.50525 1.53588 1.54948 1.56406 1.57887 1.58587 1.60194 1.61912 1.63466 1.64159 1.65855 1.67127 1.71023 1.72209 1.73952 1.75172 1.79707 1.80583 1.85658 1.88338 1.92006 2.00310 2.00891 2.01493 2.03393 2.03782 2.07418 2.10770 2.11753 2.20462 2.21409 2.25298 2.27342 2.28420 2.31253 2.34815 2.35944 2.38438 2.41949 2.43304 2.49728 2.57433 2.59213 2.61681 2.64224 2.66157 2.68781 2.70823 2.71610 2.74678 2.74939 2.78393 2.79493 2.82000 2.88138 3.07978 3.09072 3.09515 3.10290 3.11249 3.12354 3.13875 3.14478 3.14699 3.16629 3.17961 3.19227 3.21395 3.28151 3.29337 3.29861 3.31578 3.32100 3.33113 3.36580 3.51166 3.52038 3.66198 3.68417 3.68473 3.72097 3.73129 3.78211 3.80274 3.81757 3.82091 3.83420 3.85283 3.86749 3.87984 3.88216 3.88855 3.89641 3.90709 3.91167 3.92285 3.95085 3.96115 3.97290 4.09442 4.22047 4.24293 4.36174 4.64237 4.66253 4.96001 4.99033 4.99991 5.00095 5.03785 5.08115 5.16309 5.31721 5.35836 5.37091 5.38925 5.39803 5.46527 5.55582 5.63078 5.63638 5.64604 5.65214 5.71951 5.74201 5.76905 6.32369 6.33888 6.38277 6.40359 6.43472 6.46823 6.49224 6.58610 6.67789 14.54714 49.86795 49.87622 49.88357 49.89839 49.92191 49.93442 49.97261 66.82605 66.84750 66.85804 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.722558 0.555113 0.517355 0.322854 -0.688427 0.338243 -0.822472 0.485525 0.325073 0.344562 -0.684507 0.337539 -0.728248 0.444778 0.311119 -0.716212 0.425107 0.317640 -0.764440 0.398041 0.369836 0.940037 -0.441962 -0.434000 -0.429996 -0.00000 2.0278 2.2297 1.7183 3.4693 -63.6968 -80.6449 -62.8301 7.3907 5.7794 -13.4365 5.3605 -11.5876 6.2271 7.3907 5.7794 -13.4365 -11.5377 -9.8426 10.3908 -6.9186 -53.2727 14.9280 19.7616 8.2886 -26.5250 -3.8125 -1520.8187 -1395.3746 -258.6287 97.3001 169.7507 51.2178 -65.0522 -33.1322 -59.6349 -534.5208 -383.8446 -222.4952 -54.4373 32.3330 3.5791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0728373 RMSD=7.804e-09 PG=C01 [X(B1F3H14O7)] 0 0.8171112512 2.0906810247 0.3629968675 0 0.4325235316 2.001663077 1.3162382012 0 1.7605838732 1.6912948989 0.3463541267 0 1.4006214395 -3.6319036254 -2.2950081662 0 -2.764592702 1.1705104088 2.1994765582 0 -2.7181195493 0.6755789871 1.3626470242 0 -0.4842560475 0.4735370699 -1.1761161996 0 0.2580333875 1.5034648081 -0.2486731069 0 -3.3046315157 1.9468514696 2.0046820488 0 -1.0201854444 0.8557807438 -1.8820508142 0 1.3413827388 -3.0953116421 -1.4946396424 0 0.4167989071 -2.796860203 -1.4611541006 0 -0.1968443057 1.9014994586 2.6915556838 0 -1.1390992496 1.6322460059 2.5500149168 0 0.2122397999 1.1672525608 3.1681558078 0 3.1296277954 0.9937924196 0.1353391022 0 2.8808682472 0.3784322848 -0.6007582773 0 3.3300965765 0.4286098618 0.8927096368 0 2.120028839 -0.4248958432 -1.9385189503 0 2.0006907895 -1.3876111614 -1.8045952255 0 1.2210959624 -0.068265042 -1.8014361068 0 -1.1298572199 -0.6465910953 -0.513005473 0 -1.1846206185 -1.7952408379 -1.3591376509 0 -0.3911726554 -0.9630008347 0.6399576331 0 -2.4740982442 -0.3296749441 -0.1433867283 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8171,2.0907,.363;.4325,2.0017,1.3162;1.7606,1.6913,.3464;1.4006,-3.6319,-2.295;-2.7646,1.1705,2.1995;-2.7181,.6756,1.3626;-.4843,.4735,-1.1761;.258,1.5035,-.2487;-3.3046,1.9469,2.0047;-1.0202,.8558,-1.8821;1.3414,-3.0953,-1.4946;.4168,-2.7969,-1.4612;-.1968,1.9015,2.6916;-1.1391,1.6322,2.55;.2122,1.1673,3.1682;3.1296,.9938,.1353;2.8809,.3784,-.6008;3.3301,.4286,.8927;2.12,-.4249,-1.9385;2.0007,-1.3876,-1.8046;1.2211,-.0683,-1.8014;-1.1299,-.6466,-.513;-1.1846,-1.7952,-1.3591;-.3912,-.963,.64;-2.4741,-.3297,-.1434; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF93 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 797.7060499582 25 25 25 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) -0.0251515499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031747 0.000000 1.024659 1.673543 0.000000 6.336675 6.761316 5.953386 0.000000 4.128919 3.419426 4.917571 7.785408 0.000000 3.936962 3.418655 4.703543 6.992630 0.973345 0.000000 2.584101 3.063900 2.973240 4.653958 4.132836 3.387667 0.000000 1.015643 1.651543 1.626959 5.644910 3.903916 3.484140 1.572226 0.000000 4.438984 3.800432 5.335894 8.470493 0.965553 1.540240 4.499183 4.238724 0.000000 3.152916 3.694924 3.660130 5.115677 4.449818 3.666540 0.965233 2.172846 4.638515 0.000000 5.533552 5.891198 5.145541 0.965417 6.978737 6.234041 4.021330 4.886187 7.697669 4.619331 0.000000 5.232192 5.544365 5.021591 1.536397 6.265900 5.464376 3.404210 4.470807 6.954413 3.947640 0.972137 0.000000 2.546779 1.515795 3.061973 7.618154 2.714741 3.102533 4.132864 3.001715 3.183111 4.763328 6.697648 6.300487 0.000000 2.969843 2.031913 3.642495 7.591818 1.725777 2.195076 3.956701 3.130690 2.255193 4.501138 6.697897 6.174729 0.990139 0.000000 3.014549 2.043126 3.261066 7.368196 3.130476 3.476868 4.454105 3.433636 3.785476 5.207732 6.417638 6.098077 0.966238 1.557060 0.000000 2.569577 3.112025 1.550909 5.503918 6.247698 5.983619 3.879528 2.941647 6.767751 4.616260 4.751360 4.927198 4.292271 4.945737 4.211795 0.000000 2.849511 3.507727 1.968671 4.598305 6.351372 5.940700 3.415281 2.875574 6.892653 4.133738 3.903324 4.110280 4.757245 5.259236 4.684926 0.991155 0.000000 3.059113 3.324124 2.087163 5.511097 6.277204 6.071470 4.339510 3.449006 6.896460 5.177521 4.698132 4.942837 4.224283 4.916209 3.929921 0.966038 1.560375 0.000000 3.650027 4.396511 3.134981 3.305984 6.597564 5.959566 2.858451 3.168782 7.113435 3.391794 2.816814 2.958899 5.676056 5.916138 5.679148 2.707924 1.736035 3.195089 0.000000 4.265892 4.866819 3.763495 2.374329 6.729376 6.046102 3.167620 3.716997 7.333190 3.763575 1.856610 2.147708 5.988554 6.159582 5.869765 3.272450 2.311460 3.513037 0.979284 0.000000 3.083670 3.824440 2.828445 3.602133 5.781659 5.107068 1.895468 2.410165 6.247355 2.425634 3.044931 2.864946 5.106614 5.234251 5.219304 2.919171 2.096666 3.457339 0.976759 1.532466 0.000000 3.471415 3.577767 3.815607 4.300110 3.651271 2.790839 1.452998 2.572713 4.218334 2.035543 3.614812 2.813323 4.199106 3.817758 4.317662 4.610252 4.140567 4.798258 3.555699 3.466648 2.742534 0.000000 4.698198 4.918259 4.872254 3.306457 4.894459 3.983049 2.381462 3.767737 5.460127 2.707100 2.844159 1.891611 5.572226 5.199155 5.587841 5.350225 4.672065 5.513529 3.624119 3.242037 2.994252 1.427703 0.000000 3.295699 3.150407 3.429511 4.352883 3.552055 2.936308 2.317419 2.700849 4.337967 3.172404 3.479224 2.903537 3.528765 3.308023 3.360636 4.059522 3.747675 3.980993 3.639262 3.446323 3.059471 1.405380 2.306201 0.000000 4.116626 4.001761 4.717700 5.526992 2.797133 1.827080 2.381418 3.291813 3.238295 2.557757 4.902298 4.022537 4.266254 3.589675 4.519239 5.764634 5.420911 5.944507 4.933312 4.889026 4.058562 1.429698 2.299714 2.313722 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8982,1.9618,.8262;1.6632,1.8206,.1485;.1422,2.4823,.3706;-4.1885,-1.4009,-.8976;3.5621,-.9894,-.2882;2.7441,-1.42,.0165;-.2099,-.3307,1.2669;.5113,1.0487,1.0456;4.1629,-1.0244,.4669;-.1448,-.6997,2.1564;-3.3637,-.9651,-1.1462;-2.6623,-1.5238,-.7705;2.8242,1.5736,-.7943;3.1189,.6413,-.6383;2.4963,1.5917,-1.703;-1.1356,3.129,-.2246;-1.7899,2.4186,-.0018;-1.0791,3.1399,-1.1889;-2.6353,1.0599,.6713;-3.0048,.4522,-.0019;-1.852,.5778,1;-.0376,-1.3262,.2226;-1.158,-2.2081,.1497;.0992,-.6583,-1.0064;1.12,-2.1322,.4562; 0.7588222 0.5572771 0.3760762 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= 555 RedAO= T EigKep= 5.74D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078199126782 -860.113338533652 -0.035139406870 -860.113499179622 -0.000160645970 -860.113654755423 -0.000155575801 -860.113663507744 -0.000008752321 -860.113664399195 -0.000000891452 -860.113664422961 -0.000000023766 -860.113664432845 -0.000000009884 -860.113664432828 0.000000000018 -860.113664432880 -0.000000000052 -860.113664433 10 8.571560127242e+02 -3.635270427649e+03 1.120308597097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1416.300S Tue Apr 25 15:39:19 2023 -24.64567 -24.64309 -24.63914 -19.17513 -19.13672 -19.13465 -19.13341 -19.13010 -19.12934 -19.11756 -6.84773 -1.19568 -1.15354 -1.15136 -1.07937 -1.02907 -1.02318 -1.01799 -1.01487 -1.01298 -0.99818 -0.57747 -0.57514 -0.57202 -0.54622 -0.54186 -0.54020 -0.53678 -0.52538 -0.51796 -0.50090 -0.49296 -0.44552 -0.43186 -0.42071 -0.41884 -0.41516 -0.41153 -0.40750 -0.40304 -0.39320 -0.38409 -0.38333 -0.37015 -0.36452 -0.34013 -0.33660 -0.33125 -0.33005 -0.32633 -0.31866 -0.00655 0.01655 0.02329 0.02960 0.06151 0.06791 0.07789 0.09653 0.09870 0.10598 0.11779 0.12736 0.13429 0.14085 0.14186 0.15016 0.15193 0.15912 0.16178 0.16790 0.17445 0.17959 0.18774 0.19010 0.19480 0.20519 0.21002 0.21894 0.22240 0.22827 0.23325 0.23818 0.24278 0.24589 0.25109 0.26412 0.26532 0.27215 0.27655 0.27881 0.28411 0.28713 0.29291 0.29800 0.30066 0.30913 0.31873 0.32850 0.33974 0.35617 0.35973 0.36855 0.37263 0.38622 0.39106 0.41070 0.42567 0.43228 0.44724 0.44922 0.46029 0.46636 0.48100 0.48416 0.49695 0.49932 0.50703 0.51237 0.53120 0.53248 0.54555 0.54703 0.56315 0.56570 0.58007 0.58212 0.59189 0.60371 0.61428 0.63002 0.63535 0.64319 0.65100 0.65422 0.67664 0.68541 0.69294 0.70566 0.71214 0.73028 0.73627 0.74523 0.76027 0.76728 0.78456 0.80212 0.80322 0.80820 0.81353 0.83109 0.84053 0.85005 0.85967 0.88294 0.88326 0.90035 0.90230 0.91072 0.92177 0.92807 0.93222 0.95565 0.96452 0.96993 0.97081 0.98492 1.00036 1.00699 1.02256 1.02582 1.03293 1.03965 1.04603 1.04755 1.06073 1.06584 1.07019 1.07824 1.08457 1.09558 1.09976 1.10603 1.12130 1.13039 1.13381 1.14418 1.15114 1.16348 1.16537 1.17397 1.19543 1.20557 1.21444 1.22952 1.24392 1.24895 1.25890 1.26873 1.27669 1.28380 1.29085 1.30171 1.30926 1.31728 1.33033 1.33739 1.34151 1.35741 1.36789 1.37783 1.38281 1.40554 1.41326 1.41905 1.43130 1.44353 1.44870 1.45457 1.45906 1.47727 1.48228 1.49318 1.50678 1.52138 1.53336 1.53855 1.55487 1.57270 1.57819 1.58254 1.60047 1.60596 1.62206 1.63554 1.63989 1.64828 1.66179 1.67020 1.68690 1.69235 1.71362 1.73188 1.73773 1.74815 1.77560 1.80582 1.80840 1.81911 1.85305 1.86180 1.87594 1.89457 1.95231 1.96876 1.97905 2.00385 2.02285 2.05089 2.08323 2.13039 2.15008 2.19857 2.22561 2.23436 2.24694 2.26275 2.28906 2.30982 2.34553 2.35234 2.37539 2.45064 2.52660 2.57801 2.60524 2.68093 2.69388 2.71318 2.73745 2.75102 2.76170 2.77821 2.79044 2.79931 2.81022 2.82312 2.85279 2.86692 2.87141 2.89337 2.95710 2.97342 3.02311 3.05684 3.11178 3.14668 3.16226 3.16911 3.18543 3.21972 3.23383 3.26132 3.26616 3.27564 3.29066 3.30705 3.31824 3.33814 3.36115 3.38071 3.38407 3.39811 3.41632 3.43556 3.44669 3.44834 3.45473 3.46498 3.47751 3.49034 3.49631 3.52272 3.53383 3.55032 3.57480 3.58841 3.60236 3.63736 3.65570 3.74225 3.75985 3.80396 3.81125 3.83577 3.88905 3.97055 3.99421 4.02199 4.02551 4.03856 4.04322 4.06848 4.09337 4.09838 4.11069 4.12819 4.14810 4.17858 4.20076 4.21547 4.23486 4.26864 4.30023 4.30645 4.31308 4.35368 4.35558 4.39223 4.46915 4.61415 4.62660 4.63282 4.64608 4.65543 4.66072 4.68200 4.69493 4.70376 4.72272 4.73407 4.74216 4.74817 4.76625 4.78114 4.79633 4.83704 4.86127 4.86993 4.87422 4.89752 4.90220 4.91196 4.92731 4.94371 4.95614 4.98384 5.00401 5.01393 5.02821 5.04214 5.04768 5.07058 5.07949 5.08701 5.10338 5.12749 5.14293 5.15763 5.17019 5.17266 5.19066 5.19877 5.22898 5.25026 5.27263 5.28156 5.28809 5.29266 5.31513 5.31991 5.34425 5.35966 5.38027 5.39087 5.39675 5.40884 5.43112 5.44178 5.45088 5.45542 5.47447 5.48401 5.50815 5.53042 5.53574 5.55104 5.56489 5.59019 5.59984 5.60140 5.60755 5.61798 5.62497 5.64169 5.66328 5.69311 5.70342 5.72770 5.75305 5.76616 5.79162 5.81281 5.84156 5.87892 5.89896 5.93374 5.95546 5.96553 6.10801 6.41983 6.48806 6.51214 6.51270 6.51875 6.61013 6.64999 6.65360 6.65627 6.67711 6.70456 6.71777 6.72727 6.73920 6.76305 6.79343 6.83485 6.86605 6.87286 6.92126 6.93931 6.95486 6.95870 6.97562 6.98517 7.00264 7.02810 7.03287 7.03787 7.05561 7.08497 7.10259 7.11142 7.14607 7.16132 7.24646 7.34820 7.36590 7.39743 7.43726 7.44883 7.65877 8.05744 8.07288 14.35021 14.37393 14.37668 14.38575 14.38999 14.39190 14.40058 14.40381 14.41533 14.42256 14.42508 14.42939 14.43270 14.45513 14.45926 14.46140 14.47364 14.48666 14.50326 14.53317 14.59159 14.66244 14.67272 14.67439 14.68225 14.68495 14.69068 14.84589 14.90053 14.98754 15.04026 15.04238 15.07227 15.07879 15.09057 16.02246 19.33835 19.35683 19.36444 19.37567 19.39429 19.40189 19.40922 19.43868 19.45945 19.47664 19.48011 19.57889 19.58318 19.62791 19.63285 49.99960 50.00306 50.01337 50.03296 50.04816 50.05614 50.18255 66.99742 67.05604 67.07401 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.969356 0.679803 0.640496 0.292001 -0.741814 0.404363 -1.066102 0.647971 0.300199 0.318093 -0.707160 0.384844 -0.803260 0.520329 0.284571 -0.814764 0.522116 0.281856 -0.861038 0.424290 0.426763 1.275246 -0.516464 -0.459110 -0.463872 -0.00000 2.0870 2.5322 1.6916 3.6917 -62.8125 -79.3295 -62.3651 7.1472 5.5930 -12.9693 5.3566 -11.1605 5.8039 7.1472 5.5930 -12.9693 -9.9059 -6.0239 10.0303 -6.1549 -50.0774 13.6116 19.1623 8.4170 -25.2419 -3.6555 -1504.5441 -1374.4965 -257.0656 94.4069 165.4181 49.3251 -62.4883 -31.7153 -58.3695 -530.7067 -379.6471 -221.5397 -51.7499 29.9713 3.1809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1136644 RMSD=2.530e-09 Dipole=0.1762736,1.4212175,0.2421461 Quadrupole=-3.8563067,-0.5382093,4.3945159,-10.4502015,7.1920491,3.4636754 PG=C01 [X(B1F3H14O7)] 0 0.8171112512 2.0906810247 0.3629968675 0 0.4325235316 2.001663077 1.3162382012 0 1.7605838732 1.6912948989 0.3463541267 0 1.4006214395 -3.6319036254 -2.2950081662 0 -2.764592702 1.1705104088 2.1994765582 0 -2.7181195493 0.6755789871 1.3626470242 0 -0.4842560475 0.4735370699 -1.1761161996 0 0.2580333875 1.5034648081 -0.2486731069 0 -3.3046315157 1.9468514696 2.0046820488 0 -1.0201854444 0.8557807438 -1.8820508142 0 1.3413827388 -3.0953116421 -1.4946396424 0 0.4167989071 -2.796860203 -1.4611541006 0 -0.1968443057 1.9014994586 2.6915556838 0 -1.1390992496 1.6322460059 2.5500149168 0 0.2122397999 1.1672525608 3.1681558078 0 3.1296277954 0.9937924196 0.1353391022 0 2.8808682472 0.3784322848 -0.6007582773 0 3.3300965765 0.4286098618 0.8927096368 0 2.120028839 -0.4248958432 -1.9385189503 0 2.0006907895 -1.3876111614 -1.8045952255 0 1.2210959624 -0.068265042 -1.8014361068 0 -1.1298572199 -0.6465910953 -0.513005473 0 -1.1846206185 -1.7952408379 -1.3591376509 0 -0.3911726554 -0.9630008347 0.6399576331 0 -2.4740982442 -0.3296749441 -0.1433867283