Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF19 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2496,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.4369,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.8239,1.8885,-2.0972;-.5242,2.527,-1.7382;1.5392,.2233,-2.4086;1.7839,-.1218,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.2191,.7322,-1.0193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071872/Gau-30386.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071872/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF19 #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/ CONF19 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 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0752 1.0203 1.0115 1.3905 1.5627 0.9752 1.9205 0.9757 0.9626 1.7261 1.834 1.5863 0.9646 1.467 0.9971 1.6546 0.9858 0.963 0.9784 0.9644 1.8389 0.9629 0.9656 1.4068 1.3963 1.4054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 19 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 105.0114 106.535 104.4937 157.0772 104.4686 99.246 104.6821 97.012 105.1888 115.1492 108.7628 116.5108 112.667 101.6973 107.2403 105.1741 105.6818 103.2765 104.3533 98.6963 103.7239 104.3086 161.9745 96.3806 128.1976 95.7876 125.14 98.8544 105.4047 107.2399 111.2584 111.4094 109.1607 109.0797 108.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 14 2 3 6 8 12 14 11 16 7 7 13 13 11 16 7 7 13 13 5 4 4 12 7 1 5 4 4 12 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.2607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.577 174.3512 177.7723 177.9407 176.8735 175.2688 174.2025 178.1242 186.3496 178.9456 181.7866 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 17 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 19 6 10 22 6 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 4 20 21 49.6096 159.2423 -72.6206 158.7982 -91.5691 36.5681 -22.0608 -131.4984 87.2691 -22.1685 20.75 126.8235 -89.0342 17.0393 -15.7588 95.9415 39.4659 -174.9508 -60.1482 -164.1029 84.1255 -41.4732 -57.2258 -168.9974 65.4039 41.6271 -66.0083 149.0307 41.3952 -59.7072 59.599 -179.0017 52.93 172.2361 -66.3645 179.6465 -61.0473 60.3521 -12.031 96.9262 -119.0885 -10.1313 15.4363 -91.224 -37.9163 174.9843 58.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 814.4179510736 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= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 28 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00218 0.00383 0.00484 0.00645 0.00696 0.00871 0.01349 0.01491 0.01696 0.01909 0.02184 0.02591 0.02990 0.03217 0.03529 0.03857 0.04024 0.04243 0.04513 0.04751 0.04984 0.05248 0.05520 0.05628 0.06135 0.06259 0.06708 0.07457 0.07586 0.07751 0.07887 0.08581 0.08684 0.09047 0.09127 0.09837 0.09980 0.10020 0.10185 0.11475 0.12273 0.12341 0.13733 0.15253 0.17599 0.18757 0.24854 0.25338 0.26567 0.32012 0.34261 0.40927 0.41847 0.43486 0.45561 0.46340 0.46891 0.49446 0.50850 0.51747 0.52563 0.54169 0.54481 0.54825 0.54904 0.55102 0.55913 0.78893 -3.01452814e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 A43 A44 A45 A46 A47 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.97568 1.92450 1.91773 2.80508 3.01590 1.84971 3.52387 1.85370 1.82410 3.32178 3.40046 3.00176 1.82546 2.75725 1.87063 3.27808 1.86350 1.82448 1.85275 1.83589 3.49930 1.82422 1.83931 2.69169 2.66258 2.69524 1.83079 1.86470 1.81232 2.76633 1.83440 1.80222 1.92485 1.70940 1.89696 1.97339 1.92649 1.98639 1.95590 1.73913 1.87375 1.82803 1.83351 1.85291 1.83369 1.70784 1.72266 1.80186 2.75526 1.69648 2.23696 1.68642 2.18612 1.66785 1.85088 1.87338 1.95043 1.94641 1.90797 1.89338 1.89128 3.19634 3.02904 3.04393 3.12275 3.09837 3.07346 3.03266 2.97332 3.18110 3.29159 3.12503 3.08424 0.78167 2.78640 -1.30063 2.67697 -1.60149 0.59467 -0.40759 -2.29377 1.48256 -0.40362 0.27210 2.08576 -1.63816 0.17551 -0.38439 1.55212 0.86213 -2.85419 -0.82192 -2.97347 1.31519 -0.89333 -0.95698 -2.95151 1.12316 0.65465 -1.29529 2.61537 0.66542 -0.91592 1.17580 -2.98748 1.01466 3.10638 -1.05690 -3.06716 -0.97545 1.14446 -0.03050 1.89911 -1.85560 0.07400 0.61625 -1.14501 -1.00684 2.68555 0.69345 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00012 0.00014 0.00020 0.00060 0.00001 -0.00038 0.00003 -0.00001 -0.00006 -0.00070 -0.00029 0.00002 -0.00018 0.00005 -0.00074 -0.00002 -0.00001 -0.00007 -0.00002 0.00065 -0.00001 -0.00006 -0.00007 -0.00003 0.00011 0.00007 0.00020 -0.00001 -0.00004 -0.00005 -0.00040 -0.00058 -0.00078 0.00047 0.00015 -0.00028 0.00030 0.00006 0.00015 -0.00062 0.00003 0.00069 -0.00006 0.00010 0.00003 0.00005 0.00013 -0.00053 0.00014 -0.00077 0.00080 0.00063 -0.00075 -0.00004 0.00009 0.00004 -0.00000 -0.00002 -0.00006 -0.00005 0.00040 -0.00002 0.00043 0.00012 -0.00048 -0.00027 0.00006 -0.00003 -0.00006 0.00037 -0.00009 -0.00035 0.00043 0.00052 0.00052 0.00049 0.00058 0.00059 -0.00044 -0.00041 -0.00035 -0.00032 -0.00039 -0.00025 -0.00061 -0.00047 0.00109 0.00049 -0.00053 -0.00019 0.00011 0.00036 0.00086 0.00039 -0.00044 0.00006 -0.00040 0.00039 0.00010 -0.00005 -0.00034 0.00020 0.00026 0.00022 -0.00050 -0.00044 -0.00048 -0.00058 -0.00052 -0.00056 0.00017 0.00046 0.00032 0.00061 0.00073 0.00065 -0.00088 -0.00055 -0.00016 -0.00007 -0.00012 0.00014 0.00020 0.00060 0.00001 -0.00038 0.00003 -0.00001 -0.00006 -0.00070 -0.00029 0.00002 -0.00018 0.00005 -0.00074 -0.00002 -0.00001 -0.00007 -0.00002 0.00065 -0.00001 -0.00006 -0.00007 -0.00003 0.00011 0.00007 0.00020 -0.00001 -0.00004 -0.00005 -0.00040 -0.00058 -0.00078 0.00047 0.00015 -0.00028 0.00030 0.00006 0.00015 -0.00062 0.00003 0.00069 -0.00006 0.00010 0.00003 0.00005 0.00013 -0.00053 0.00014 -0.00077 0.00080 0.00063 -0.00075 -0.00004 0.00009 0.00004 -0.00000 -0.00002 -0.00006 -0.00005 0.00040 -0.00002 0.00043 0.00012 -0.00048 -0.00027 0.00006 -0.00003 -0.00006 0.00037 -0.00009 -0.00035 0.00043 0.00052 0.00052 0.00049 0.00058 0.00059 -0.00044 -0.00041 -0.00035 -0.00032 -0.00039 -0.00025 -0.00061 -0.00047 0.00109 0.00049 -0.00053 -0.00019 0.00011 0.00036 0.00086 0.00039 -0.00044 0.00006 -0.00040 0.00039 0.00010 -0.00005 -0.00034 0.00020 0.00026 0.00022 -0.00050 -0.00044 -0.00048 -0.00058 -0.00052 -0.00056 0.00017 0.00046 0.00032 0.00061 0.00073 0.00065 -0.00088 -0.00055 -0.00016 1.97561 1.92438 1.91788 2.80528 3.01650 1.84972 3.52349 1.85372 1.82409 3.32172 3.39976 3.00147 1.82548 2.75707 1.87068 3.27734 1.86348 1.82447 1.85268 1.83587 3.49996 1.82421 1.83925 2.69162 2.66255 2.69535 1.83085 1.86491 1.81231 2.76628 1.83435 1.80182 1.92428 1.70862 1.89743 1.97354 1.92621 1.98669 1.95596 1.73929 1.87312 1.82806 1.83420 1.85285 1.83379 1.70787 1.72270 1.80200 2.75473 1.69662 2.23619 1.68722 2.18675 1.66710 1.85085 1.87347 1.95047 1.94641 1.90795 1.89332 1.89123 3.19674 3.02902 3.04436 3.12286 3.09788 3.07319 3.03272 2.97329 3.18104 3.29196 3.12494 3.08389 0.78210 2.78692 -1.30011 2.67746 -1.60090 0.59526 -0.40803 -2.29418 1.48221 -0.40394 0.27170 2.08552 -1.63877 0.17504 -0.38330 1.55261 0.86160 -2.85438 -0.82181 -2.97311 1.31605 -0.89294 -0.95742 -2.95144 1.12276 0.65504 -1.29518 2.61532 0.66509 -0.91572 1.17605 -2.98726 1.01416 3.10593 -1.05738 -3.06774 -0.97597 1.14390 -0.03032 1.89957 -1.85528 0.07462 0.61699 -1.14436 -1.00772 2.68500 0.69329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000011 0.001360 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.507300e-07 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 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0455 1.0184 1.0148 1.4844 1.5959 0.9788 1.8647 0.9809 0.9653 1.7578 1.7994 1.5885 0.966 1.4591 0.9899 1.7347 0.9861 0.9655 0.9804 0.9715 1.8518 0.9653 0.9733 1.4244 1.409 1.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 19 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 104.8964 106.8397 103.8384 158.4988 105.1034 103.2596 110.286 97.9415 108.6878 113.0671 110.3798 113.8118 112.0649 99.645 107.3579 104.7386 105.0524 106.164 105.0626 97.8519 98.701 103.2392 157.8649 97.201 128.1685 96.6245 125.2553 95.561 106.0478 107.3365 111.7516 111.5211 109.3183 108.4829 108.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 5 1 1 5 1 11 2 3 6 8 12 14 2 3 6 8 12 11 16 7 7 13 13 11 16 7 7 13 5 4 4 12 7 1 5 4 4 12 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5511 174.4043 178.9201 177.5233 176.0963 173.7587 170.3584 182.2636 188.5944 179.0512 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 6 10 22 6 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 4 20 44.7867 159.649 -74.5206 153.3792 -91.7585 34.0719 -23.3533 -131.4236 84.9446 -23.1256 15.5899 119.5054 -93.8594 10.056 -22.0239 88.9302 49.3961 -163.5329 -47.0925 -170.3673 75.3547 -51.1843 -54.8308 -169.1088 64.3522 37.5088 -74.2146 149.8494 38.126 -52.4784 67.3681 -171.1702 58.1357 177.9823 -60.556 -175.7355 -55.889 65.5727 -1.7475 108.8107 -106.3183 4.2399 35.3088 -65.6045 -57.6877 153.8708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0267167515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2495,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.437,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.824,1.8885,-2.0972;-.5242,2.527,-1.7381;1.5392,.2233,-2.4086;1.7839,-.1219,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.219,.7322,-1.0193; 0.000000 1.075226 0.000000 1.020339 1.662986 0.000000 2.793594 1.853244 2.864678 0.000000 4.046124 3.908077 4.873110 4.750976 0.000000 3.381173 3.424348 4.126831 4.418795 0.975685 0.000000 2.593820 3.053344 2.972605 4.174280 2.806319 1.834041 0.000000 1.011466 1.672785 1.606468 3.199142 3.363865 2.567169 1.586292 0.000000 4.841597 4.710815 5.589037 5.374743 0.962572 1.532255 3.201019 4.072621 0.000000 3.068410 3.735351 3.422340 5.042719 3.226265 2.285018 0.964645 2.105053 3.570985 0.000000 2.463205 1.390516 2.859766 0.975246 4.208365 3.973746 4.002146 2.914739 4.938243 4.819413 0.000000 2.928880 1.936352 3.475031 1.566607 3.498525 3.421864 3.827009 3.078613 4.157970 4.690904 0.997050 0.000000 4.111193 3.320167 4.757059 3.045261 2.710663 3.005070 4.037817 3.896103 3.104443 4.882324 2.651188 1.654644 0.000000 3.908106 3.329316 4.655636 3.552026 1.726136 2.114878 3.429735 3.510128 2.179068 4.183010 3.061457 2.142738 0.985762 0.000000 4.429339 3.680204 4.921268 3.111896 3.081912 3.241305 4.050018 4.122060 3.255216 4.948299 3.013587 2.096922 0.963003 1.539403 0.000000 2.574851 2.975169 1.562737 3.423393 6.153507 5.351021 3.929365 2.956582 6.755496 4.350954 3.811523 4.494842 5.796617 5.822073 5.755289 0.000000 2.838535 2.897310 1.965169 2.802658 6.081033 5.345094 4.079120 3.189811 6.635957 4.676103 3.398732 4.054205 5.344735 5.508342 5.205541 0.978450 0.000000 2.948214 3.491762 2.021728 4.012294 6.129167 5.250299 3.625613 3.019979 6.634551 3.946871 4.407684 4.946821 6.057899 5.981747 5.927116 0.964427 1.534247 0.000000 3.587239 3.099954 3.130054 1.920487 5.802211 5.260750 4.459237 3.806971 6.246539 5.294437 2.844198 3.265715 4.366722 4.795963 4.038023 2.785858 1.838930 3.164471 0.000000 4.544667 4.025194 4.049715 2.627275 6.590237 6.090403 5.322744 4.760972 6.967277 6.162842 3.598072 3.967550 4.950715 5.480403 4.515376 3.497562 2.519378 3.834213 0.962918 0.000000 3.573324 3.167941 3.223842 2.234876 5.225899 4.658056 3.853000 3.528659 5.564624 4.716591 3.034388 3.198884 3.999098 4.325373 3.538520 3.036265 2.204699 3.155826 0.965606 1.534138 0.000000 3.460743 3.751164 3.489928 4.305738 3.661866 2.793349 1.467037 2.597314 3.772442 2.042910 4.447351 4.251178 4.366674 3.946940 4.045523 3.918556 3.861794 3.418444 4.011445 4.716522 3.213305 0.000000 3.491692 3.377593 3.504904 3.337566 3.727701 3.066736 2.314017 2.870473 3.863288 3.174571 3.650274 3.382680 3.502384 3.375508 3.001973 3.853781 3.457786 3.594369 2.991330 3.613223 2.095588 1.406818 0.000000 4.752427 5.012198 4.865679 5.491144 3.853256 3.136967 2.363745 3.815569 3.617356 2.619832 5.602622 5.230530 4.939324 4.410952 4.517361 5.275295 5.201327 4.692533 5.182044 5.776654 4.291496 1.396306 2.284355 0.000000 3.753275 4.242197 3.414662 4.785201 4.975786 4.052970 2.373293 3.076299 5.146161 2.623543 5.079421 5.125869 5.547142 5.221422 5.213728 3.333798 3.429114 2.571106 4.038974 4.672793 3.372738 1.405389 2.290597 2.275849 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:-.9833,.5931,1.8048;-.9963,1.437,1.1386;-1.7842,.0251,1.5273;-1.5992,2.03,-.5104;2.89,1.1976,.8033;2.2743,.4484,.9108;1.0005,-.8684,.9946;-.1779,.0371,1.5493;3.5912,.8538,.2406;1.2944,-1.46,1.6976;-1.0796,2.4562,.1963;-.1677,2.5788,-.1878;1.3504,2.7159,-.8315;1.9389,2.1906,-.2402;1.2962,2.1941,-1.6391;-2.9263,-.8105,.8642;-2.9216,-.3919,-.0201;-2.5236,-1.6751,.7209;-2.4053,.5872,-1.4886;-2.8831,.6277,-2.3236;-1.5781,.1308,-1.6883;.7472,-1.572,-.2675;.3205,-.6111,-1.2022;1.9047,-2.1915,-.7429;-.2552,-2.5459,-.1197; 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0.6917935 0.6605012 0.4555218 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= 337 336 337 337 337 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= 1.30D-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 -1.13738893e+00 1.46032631e-01 -8.25114348e-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 0.000505760 0.001618624 0.000036034 -0.002761691 0.002099575 0.000693846 0.000988666 -0.000926082 0.002327545 -0.000283199 0.000327133 -0.002263176 0.002538112 -0.000086569 0.002512468 -0.002352165 0.003324757 -0.003744385 0.001591830 0.000014687 0.002789853 -0.000679424 -0.001230170 -0.000354685 -0.001881430 -0.002614204 0.000975386 -0.001506881 0.000122411 -0.000407266 0.003068712 -0.001029304 -0.000010575 0.000550393 0.000314102 -0.000264982 0.002337809 -0.000761270 0.000872059 -0.000963244 0.000345436 0.001156291 -0.000822949 -0.002041586 -0.002192719 0.001046559 0.002051424 -0.000801977 0.001572873 -0.001865008 -0.001183864 -0.003716228 -0.000048939 -0.000392292 0.001696938 0.002494915 0.002155554 0.001235608 -0.000540116 -0.002641115 -0.004434205 -0.002591206 0.002428627 0.003979337 0.004667017 0.005778416 0.009020682 -0.003526382 -0.004639772 -0.008712026 -0.007546347 0.002994077 -0.002019836 0.007427101 -0.005823347 0.009020682 0.002899892 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075408009492 -860.075409015448 -0.000001005956 -860.075409018570 -0.000000003122 -860.075409025425 -0.000000006855 -860.075409025667 -0.000000000242 -860.075409025663 0.000000000004 -860.075409026 6 8.572713912701e+02 -3.676593810884e+03 1.140238661512e+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) PT12278.200S Tue Apr 25 09:12:41 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 -0.708768 0.496401 0.447337 0.362803 -0.737275 0.410732 -0.847426 0.519375 0.316602 0.328895 -0.751332 0.452651 -0.712855 0.435147 0.298118 -0.645853 0.376914 0.313968 -0.663336 0.363611 0.322634 0.979336 -0.460923 -0.441764 -0.454990 -0.00000 -24.64784 -24.64306 -24.63958 -19.17686 -19.13963 -19.13470 -19.13258 -19.12851 -19.12620 -19.12440 -6.85786 -1.19836 -1.15667 -1.15187 -1.08226 -1.03158 -1.02496 -1.02136 -1.01738 -1.00852 -1.00206 -0.58087 -0.57410 -0.56524 -0.55248 -0.54003 -0.53660 -0.53432 -0.53036 -0.52362 -0.50093 -0.49779 -0.44570 -0.43040 -0.42640 -0.42301 -0.41622 -0.41461 -0.40800 -0.39982 -0.39467 -0.38682 -0.38579 -0.37037 -0.36398 -0.33603 -0.33515 -0.33336 -0.32939 -0.32478 -0.32225 -0.00640 0.02000 0.02298 0.03204 0.06838 0.07209 0.07937 0.09063 0.09355 0.12329 0.12482 0.12876 0.13717 0.14190 0.14877 0.15466 0.15687 0.16418 0.16723 0.17879 0.18542 0.19406 0.19821 0.20743 0.20955 0.21604 0.21914 0.23154 0.23359 0.23782 0.23974 0.25050 0.25498 0.26163 0.26589 0.27141 0.27616 0.28175 0.28321 0.28756 0.29186 0.29588 0.30339 0.30516 0.30918 0.31790 0.32620 0.33339 0.33749 0.36470 0.37541 0.39799 0.41234 0.41625 0.42685 0.44941 0.47012 0.47609 0.47859 0.50142 0.50720 0.51368 0.51827 0.52152 0.53553 0.55331 0.55783 0.57034 0.57843 0.58921 0.60501 0.60967 0.62275 0.63431 0.64867 0.65653 0.66974 0.68204 0.69227 0.75549 0.93174 0.94695 0.95558 0.95850 0.96260 0.98017 0.99321 1.00273 1.00508 1.01606 1.02803 1.03381 1.03997 1.05184 1.06175 1.06979 1.08235 1.10542 1.12383 1.12690 1.13605 1.15572 1.20292 1.21934 1.22425 1.24075 1.27509 1.29261 1.30680 1.31593 1.32365 1.33755 1.34092 1.34792 1.36200 1.37002 1.37500 1.37753 1.38974 1.40714 1.41597 1.42236 1.43302 1.44764 1.45709 1.47347 1.48624 1.50647 1.51239 1.52589 1.55231 1.55722 1.55958 1.57690 1.59211 1.59982 1.63465 1.64693 1.66861 1.67742 1.69709 1.70677 1.72582 1.75580 1.77138 1.79814 1.80237 1.83148 1.87773 1.95151 2.01130 2.02242 2.03961 2.04654 2.05709 2.10811 2.14716 2.16133 2.19348 2.22909 2.26248 2.28546 2.29426 2.31111 2.36153 2.37059 2.41019 2.45336 2.48913 2.51896 2.52695 2.61556 2.63696 2.68012 2.69798 2.71802 2.72007 2.74832 2.76529 2.79198 2.81625 2.83318 2.87762 2.95658 3.07753 3.08213 3.09510 3.10000 3.11427 3.12369 3.13038 3.13728 3.15613 3.17216 3.18296 3.19758 3.21161 3.28727 3.30091 3.30993 3.31722 3.33224 3.33910 3.34634 3.47290 3.50661 3.66339 3.67882 3.69901 3.72435 3.72849 3.78669 3.80628 3.80882 3.82372 3.83901 3.84713 3.87337 3.87906 3.89526 3.89696 3.90627 3.91377 3.91872 3.93307 3.95075 3.96591 3.96994 4.09623 4.21975 4.24403 4.36607 4.64911 4.66194 4.98012 4.99845 5.00866 5.02272 5.02731 5.12630 5.22205 5.32863 5.38502 5.39688 5.40789 5.41708 5.45826 5.55236 5.62358 5.64169 5.66140 5.67688 5.68553 5.71302 5.74338 6.31964 6.32804 6.34630 6.40951 6.43334 6.45402 6.49559 6.60067 6.65612 14.54633 49.88207 49.89684 49.90255 49.91924 49.93026 49.96366 49.98409 66.82807 66.84772 66.85200 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 -0.667981 0.492770 0.430249 0.367840 -0.746775 0.411349 -0.815294 0.519692 0.318804 0.337723 -0.763584 0.437694 -0.721907 0.430560 0.300789 -0.638474 0.360411 0.317644 -0.674021 0.362184 0.319801 0.968473 -0.449366 -0.432951 -0.465633 -0.00000 -2.44641544e-01 4.03704197e-01 -7.44247806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6218 1.0261 -1.8917 2.2401 -83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883 -9.5912 -5.1058 14.6970 -13.4448 -2.9555 -17.5883 -18.3407 -7.5509 -34.4059 3.5405 -34.4518 -32.4256 -8.8695 10.8126 -2.8633 20.9433 -1551.4074 -1340.8279 -411.8681 -77.7144 -11.4987 -109.5502 -109.7737 2.8326 -86.8512 -441.9476 -285.9564 -238.2662 -12.4247 8.3350 -1.9550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.075409 5.865E-9 2.103E-5 -11.3373478,3.2680081,8.0693397,-3.6896655,-14.8220623,5.7092203 C01 [X(B1F3H14O7)] 0.2782043 -0.2940529 -0.782858 -0.000005572 0.000002159 -0.000025074 -0.000029287 0.000025622 0.000024363 0.000015908 -0.000008810 0.000046292 0.000021394 -0.000018270 -0.000021416 -0.000002782 -0.000000848 0.000031272 -0.000007083 0.000023585 -0.000037950 -0.000039051 -0.000027337 -0.000015480 -0.000020640 -0.000013575 0.000021516 0.000000707 -0.000013979 -0.000018752 0.000001999 0.000005226 -0.000013045 -0.000001714 0.000030063 0.000012433 0.000003878 -0.000002738 0.000014720 -0.000008504 0.000048331 0.000012549 -0.000001287 -0.000019606 0.000006340 0.000016735 0.000008874 0.000006376 -0.000031134 -0.000042169 -0.000002193 0.000002299 0.000051270 -0.000003172 0.000001481 0.000005300 -0.000018701 -0.000002985 0.000013766 0.000032014 0.000044747 -0.000016430 0.000020853 0.000012619 0.000008701 -0.000011205 -0.000008124 -0.000049437 -0.000018012 0.000008438 -0.000002068 0.000000957 0.000022626 -0.000009072 -0.000021155 0.000005331 0.000001442 -0.000023533 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF19 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; Optimization 7H2O-BF3/ CONF19 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/CONF19/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 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 14 7 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0455 1.0184 1.0148 1.4844 1.5959 0.9788 1.8647 0.9809 0.9653 1.7578 1.7994 1.5885 0.966 1.4591 0.9899 1.7347 0.9861 0.9655 0.9804 0.9715 1.8518 0.9653 0.9733 1.4244 1.409 1.4263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 11 6 6 9 6 6 6 8 8 10 2 2 4 12 12 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 19 9 14 14 8 10 22 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 104.8964 106.8397 103.8384 158.4988 105.1034 103.2596 110.286 97.9415 108.6878 113.0671 110.3798 113.8118 112.0649 99.645 107.3579 104.7386 105.0524 106.164 105.0626 97.8519 98.701 103.2392 157.8649 97.201 128.1685 96.6245 125.2553 95.561 106.0478 107.3365 111.7516 111.5211 109.3183 108.4829 108.3622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 14 2 3 6 8 12 14 11 16 7 7 13 13 11 16 7 7 13 13 5 4 4 12 7 1 5 4 4 12 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5511 174.4043 178.9201 177.5233 176.0963 173.7587 170.3584 182.2636 188.5944 179.0512 176.7139 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 14 14 14 6 6 9 9 6 6 6 8 8 8 10 10 10 2 2 4 4 3 18 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 17 17 17 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 13 13 13 13 22 22 22 22 22 22 22 22 22 13 13 13 13 17 17 19 19 19 6 10 22 6 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 8 10 22 8 10 22 12 15 12 15 23 24 25 23 24 25 23 24 25 14 15 14 15 19 19 4 20 21 44.7867 159.649 -74.5206 153.3792 -91.7585 34.0719 -23.3533 -131.4236 84.9446 -23.1256 15.5899 119.5054 -93.8594 10.056 -22.0239 88.9302 49.3961 -163.5329 -47.0925 -170.3673 75.3547 -51.1843 -54.8308 -169.1088 64.3522 37.5088 -74.2146 149.8494 38.126 -52.4784 67.3681 -171.1702 58.1357 177.9823 -60.556 -175.7355 -55.889 65.5727 -1.7475 108.8107 -106.3183 4.2399 35.3088 -65.6045 -57.6877 153.8708 39.7316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00053 0.00058 0.00160 0.00215 0.00234 0.00309 0.00393 0.00498 0.00523 0.00594 0.00652 0.00693 0.00856 0.00905 0.01036 0.01098 0.01264 0.01330 0.01398 0.01475 0.01593 0.01690 0.01742 0.01889 0.01975 0.02083 0.02156 0.02235 0.02346 0.02586 0.02818 0.03072 0.03388 0.03460 0.04111 0.05040 0.05214 0.05264 0.05957 0.06368 0.06833 0.07025 0.07265 0.08031 0.09069 0.09992 0.15975 0.17996 0.19452 0.25542 0.26426 0.28159 0.33650 0.35193 0.35646 0.38630 0.42732 0.44584 0.45602 0.46400 0.46918 0.48460 0.49846 0.52132 0.52556 0.52634 0.52695 0.63353 Angle between quadratic step and forces= 57.14 degrees. 1 2 3 0.00276623 0.00001980 0.00000000 0.00001828 0.00000463 0.00000463 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 A43 A44 A45 A46 A47 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.97568 1.92450 1.91773 2.80508 3.01590 1.84971 3.52387 1.85370 1.82410 3.32178 3.40046 3.00176 1.82546 2.75725 1.87063 3.27808 1.86350 1.82448 1.85275 1.83589 3.49930 1.82422 1.83931 2.69169 2.66258 2.69524 1.83079 1.86470 1.81232 2.76633 1.83440 1.80222 1.92485 1.70940 1.89696 1.97339 1.92649 1.98639 1.95590 1.73913 1.87375 1.82803 1.83351 1.85291 1.83369 1.70784 1.72266 1.80186 2.75526 1.69648 2.23696 1.68642 2.18612 1.66785 1.85088 1.87338 1.95043 1.94641 1.90797 1.89338 1.89128 3.19634 3.02904 3.04393 3.12275 3.09837 3.07346 3.03266 2.97332 3.18110 3.29159 3.12503 3.08424 0.78167 2.78640 -1.30063 2.67697 -1.60149 0.59467 -0.40759 -2.29377 1.48256 -0.40362 0.27210 2.08576 -1.63816 0.17551 -0.38439 1.55212 0.86213 -2.85419 -0.82192 -2.97347 1.31519 -0.89333 -0.95698 -2.95151 1.12316 0.65465 -1.29529 2.61537 0.66542 -0.91592 1.17580 -2.98748 1.01466 3.10638 -1.05690 -3.06716 -0.97545 1.14446 -0.03050 1.89911 -1.85560 0.07400 0.61625 -1.14501 -1.00684 2.68555 0.69345 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00057 0.00004 -0.00112 0.00277 0.00038 -0.00513 0.00012 0.00002 0.00002 -0.00132 0.00002 -0.00001 -0.00002 0.00005 -0.00094 0.00001 -0.00000 -0.00051 0.00003 0.00744 0.00000 -0.00005 -0.00014 -0.00013 0.00019 0.00019 0.00046 -0.00016 0.00174 -0.00014 -0.00056 -0.00245 -0.00252 0.00143 0.00096 -0.00089 0.00043 0.00033 -0.00040 -0.00107 0.00006 0.00124 0.00035 0.00010 0.00086 0.00027 0.00017 -0.00593 0.00217 -0.01254 0.00052 0.01052 0.00000 -0.00001 -0.00004 0.00010 -0.00013 0.00009 0.00001 -0.00002 0.00009 0.00096 0.00127 0.00136 -0.00103 -0.00028 0.00002 -0.00074 -0.00029 0.00054 0.00041 -0.00016 0.00174 0.00183 0.00153 0.00203 0.00212 0.00182 -0.00227 -0.00194 -0.00223 -0.00191 -0.00325 -0.00293 -0.00374 -0.00341 0.00656 0.00529 -0.00507 0.00062 -0.00544 0.00306 0.00470 0.00271 0.00008 0.00173 -0.00027 -0.00055 -0.00152 -0.00199 -0.00296 0.00030 0.00044 0.00038 -0.00200 -0.00186 -0.00191 -0.00259 -0.00244 -0.00250 0.00163 0.00226 0.00257 0.00320 0.00229 0.00175 -0.00083 0.00439 -0.00005 0.00034 -0.00057 0.00004 -0.00112 0.00277 0.00037 -0.00513 0.00012 0.00002 0.00002 -0.00132 0.00002 -0.00001 -0.00002 0.00005 -0.00094 0.00001 -0.00000 -0.00051 0.00003 0.00744 0.00000 -0.00005 -0.00014 -0.00013 0.00019 0.00019 0.00046 -0.00016 0.00173 -0.00014 -0.00056 -0.00245 -0.00252 0.00143 0.00096 -0.00088 0.00043 0.00033 -0.00041 -0.00107 0.00006 0.00124 0.00035 0.00010 0.00086 0.00027 0.00017 -0.00593 0.00217 -0.01255 0.00051 0.01053 -0.00000 -0.00005 -0.00004 0.00010 -0.00013 0.00009 0.00001 -0.00002 0.00009 0.00096 0.00127 0.00136 -0.00103 -0.00028 0.00001 -0.00075 -0.00029 0.00054 0.00041 -0.00016 0.00174 0.00183 0.00153 0.00203 0.00212 0.00182 -0.00227 -0.00194 -0.00223 -0.00191 -0.00325 -0.00293 -0.00374 -0.00341 0.00656 0.00529 -0.00507 0.00060 -0.00542 0.00306 0.00470 0.00271 0.00008 0.00173 -0.00027 -0.00055 -0.00152 -0.00199 -0.00296 0.00030 0.00044 0.00038 -0.00200 -0.00186 -0.00191 -0.00259 -0.00244 -0.00250 0.00162 0.00226 0.00257 0.00321 0.00228 0.00174 -0.00083 0.00439 -0.00006 1.97603 1.92393 1.91777 2.80396 3.01867 1.85008 3.51873 1.85381 1.82411 3.32180 3.39914 3.00178 1.82545 2.75724 1.87068 3.27714 1.86350 1.82448 1.85224 1.83592 3.50674 1.82422 1.83926 2.69154 2.66244 2.69543 1.83098 1.86516 1.81216 2.76806 1.83426 1.80166 1.92240 1.70688 1.89839 1.97435 1.92561 1.98682 1.95623 1.73873 1.87268 1.82810 1.83475 1.85326 1.83379 1.70870 1.72292 1.80203 2.74933 1.69865 2.22442 1.68693 2.19665 1.66785 1.85084 1.87333 1.95053 1.94628 1.90806 1.89339 1.89125 3.19644 3.03000 3.04520 3.12410 3.09733 3.07318 3.03267 2.97256 3.18081 3.29213 3.12544 3.08408 0.78341 2.78823 -1.29910 2.67900 -1.59937 0.59648 -0.40986 -2.29572 1.48033 -0.40552 0.26884 2.08284 -1.64189 0.17210 -0.37783 1.55742 0.85706 -2.85359 -0.82734 -2.97041 1.31989 -0.89063 -0.95689 -2.94978 1.12289 0.65410 -1.29681 2.61337 0.66246 -0.91563 1.17623 -2.98710 1.01266 3.10452 -1.05882 -3.06975 -0.97789 1.14196 -0.02888 1.90136 -1.85303 0.07721 0.61854 -1.14327 -1.00767 2.68994 0.69338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000011 0.014734 0.002769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.842104e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.0249700600 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) -0.0272699928 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.045487 0.000000 1.018403 1.636341 0.000000 2.814022 1.910069 2.862907 0.000000 4.049124 3.902912 4.831357 4.699444 0.000000 3.400945 3.435310 4.093878 4.386058 0.980934 0.000000 2.596894 3.054987 2.941073 4.187153 2.776891 1.799444 0.000000 1.014820 1.654577 1.600435 3.216647 3.338817 2.559500 1.588461 0.000000 4.883250 4.762332 5.590282 5.402690 0.965272 1.545126 3.216418 4.090745 0.000000 3.091970 3.747749 3.412163 5.067262 3.239253 2.298923 0.965992 2.127219 3.593231 0.000000 2.525318 1.484387 2.897276 0.978822 4.239275 4.034014 4.084479 2.983818 5.039106 4.917139 0.000000 2.991496 2.014956 3.511368 1.559166 3.545372 3.508183 3.945354 3.160137 4.287647 4.820175 0.989896 0.000000 4.227787 3.444307 4.854965 3.109281 2.741451 3.108625 4.212276 4.024528 3.230887 5.060769 2.723909 1.734688 0.000000 3.993607 3.412245 4.701290 3.549155 1.757811 2.200708 3.537516 3.591987 2.279958 4.310810 3.118168 2.206824 0.986120 0.000000 4.676710 3.911361 5.153557 3.224461 3.172816 3.444412 4.402758 4.406901 3.451222 5.298723 3.128008 2.207662 0.965475 1.549003 0.000000 2.601888 2.998191 1.595948 3.433735 6.036171 5.227810 3.812852 2.935822 6.672373 4.246289 3.867570 4.531226 5.875258 5.813545 5.952622 0.000000 2.858085 2.915415 1.983889 2.787823 5.964797 5.232658 4.015811 3.190014 6.574734 4.626010 3.419268 4.065598 5.413152 5.484921 5.387402 0.980430 0.000000 2.873351 3.390245 1.989973 3.902338 5.812621 4.929921 3.342867 2.869019 6.345468 3.696703 4.340452 4.842829 5.968522 5.786333 5.975299 0.971512 1.530149 0.000000 3.557537 3.087182 3.110596 1.864749 5.557349 5.031335 4.337412 3.744819 6.075810 5.186339 2.798546 3.186565 4.319897 4.629946 4.068931 2.784536 1.851751 3.058097 0.000000 4.522004 4.023076 4.041274 2.575657 6.287169 5.806402 5.163727 4.689784 6.727581 6.015867 3.549277 3.864995 4.846178 5.251372 4.444904 3.504871 2.534657 3.739105 0.965335 0.000000 3.462838 3.092719 3.125431 2.200773 4.897437 4.333218 3.646250 3.379571 5.322808 4.517304 2.988343 3.131237 3.959966 4.120368 3.630823 2.944688 2.173856 2.924039 0.973320 1.548773 0.000000 3.397232 3.700492 3.368443 4.248627 3.614484 2.724760 1.459076 2.554128 3.810341 2.030021 4.465835 4.330143 4.548693 4.027434 4.427154 3.654355 3.672073 2.980668 3.801147 4.453865 2.952002 0.000000 3.482223 3.374736 3.461832 3.296880 3.582791 2.923734 2.323003 2.872139 3.814553 3.181854 3.668189 3.436174 3.621517 3.352917 3.311474 3.706491 3.352329 3.282081 2.803657 3.360228 1.860574 1.424379 0.000000 4.729030 5.023616 4.757866 5.492245 3.925178 3.162601 2.374406 3.808336 3.771596 2.587434 5.698501 5.407588 5.240429 4.612159 5.003155 4.970300 4.984231 4.197842 4.966479 5.478037 4.039281 1.408974 2.311256 0.000000 3.585851 4.075074 3.165687 4.604111 4.941233 4.008038 2.385360 2.976576 5.209407 2.660701 4.975388 5.099974 5.668675 5.262794 5.539651 2.883549 3.081127 1.991993 3.750382 4.347895 3.084465 1.426260 2.313257 2.299031 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:-.309,1.0693,1.8489;.2892,1.6763,1.2434;-1.2594,1.2239,1.5171;.3364,2.5566,-.4511;2.8105,-1.2591,.7341;1.8393,-1.3609,.8265;.0484,-1.3596,1.0024;-.1136,.1086,1.5865;3.0987,-2.0352,.2378;-.1977,-2.0154,1.6677;.9978,2.545,.2704;1.7572,2.0238,-.0924;3.0397,1.0463,-.7316;2.9723,.1884,-.2501;2.7939,.8425,-1.6428;-2.6439,1.3264,.73;-2.2961,1.7073,-.1038;-2.76,.3864,.5138;-1.1053,1.9957,-1.4923;-1.3458,2.2825,-2.3821;-.8294,1.066,-1.5746;-.6503,-1.5715,-.2608;-.1425,-.6202,-1.1914;-.4405,-2.8716,-.7619;-2.0547,-1.3643,-.1231; 0.6917935 0.6605012 0.4555218 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= 1.30D-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 -860.075409025689 -860.075409026 1 8.572713959702e+02 -3.676593831435e+03 1.140238677363e+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= 3.54D+01 1.45D+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= 1.72D+00 1.83D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.68D-02 2.22D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.87D-05 6.76D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.56D-07 3.35D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.82D-10 1.30D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.68D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.12D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.820 -0.857 95.471 -1.388 -3.052 90.767 89.127 -0.837 90.552 -1.275 -2.651 86.455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4524.800S Tue Apr 25 09:22:09 2023 -24.64784 -24.64306 -24.63958 -19.17686 -19.13963 -19.13470 -19.13258 -19.12851 -19.12620 -19.12440 -6.85786 -1.19836 -1.15667 -1.15187 -1.08226 -1.03158 -1.02496 -1.02136 -1.01738 -1.00852 -1.00206 -0.58087 -0.57410 -0.56524 -0.55248 -0.54003 -0.53660 -0.53432 -0.53036 -0.52362 -0.50093 -0.49779 -0.44570 -0.43040 -0.42640 -0.42301 -0.41622 -0.41461 -0.40800 -0.39982 -0.39467 -0.38682 -0.38579 -0.37037 -0.36398 -0.33603 -0.33515 -0.33336 -0.32939 -0.32478 -0.32225 -0.00640 0.02000 0.02298 0.03204 0.06838 0.07209 0.07937 0.09063 0.09355 0.12329 0.12482 0.12876 0.13717 0.14190 0.14877 0.15466 0.15687 0.16418 0.16723 0.17879 0.18542 0.19406 0.19821 0.20743 0.20955 0.21604 0.21914 0.23154 0.23359 0.23782 0.23974 0.25050 0.25498 0.26163 0.26589 0.27141 0.27616 0.28175 0.28321 0.28756 0.29186 0.29588 0.30339 0.30516 0.30918 0.31790 0.32620 0.33339 0.33749 0.36470 0.37541 0.39799 0.41234 0.41625 0.42685 0.44941 0.47012 0.47609 0.47859 0.50142 0.50720 0.51368 0.51827 0.52152 0.53553 0.55331 0.55783 0.57034 0.57843 0.58921 0.60501 0.60967 0.62275 0.63431 0.64867 0.65653 0.66974 0.68204 0.69227 0.75549 0.93174 0.94695 0.95558 0.95850 0.96260 0.98017 0.99321 1.00273 1.00508 1.01606 1.02803 1.03381 1.03997 1.05184 1.06175 1.06979 1.08235 1.10542 1.12383 1.12690 1.13605 1.15572 1.20292 1.21934 1.22425 1.24075 1.27509 1.29261 1.30680 1.31593 1.32365 1.33755 1.34092 1.34792 1.36200 1.37002 1.37500 1.37753 1.38974 1.40714 1.41597 1.42236 1.43302 1.44764 1.45709 1.47347 1.48624 1.50647 1.51239 1.52589 1.55231 1.55722 1.55958 1.57690 1.59211 1.59982 1.63465 1.64693 1.66861 1.67742 1.69709 1.70677 1.72582 1.75580 1.77138 1.79814 1.80237 1.83148 1.87773 1.95151 2.01130 2.02242 2.03961 2.04654 2.05709 2.10811 2.14716 2.16133 2.19348 2.22909 2.26248 2.28546 2.29426 2.31111 2.36153 2.37059 2.41019 2.45336 2.48913 2.51896 2.52695 2.61556 2.63696 2.68012 2.69798 2.71802 2.72007 2.74832 2.76529 2.79198 2.81625 2.83318 2.87762 2.95658 3.07753 3.08213 3.09510 3.10000 3.11427 3.12369 3.13038 3.13728 3.15613 3.17216 3.18296 3.19758 3.21161 3.28727 3.30091 3.30993 3.31722 3.33224 3.33910 3.34634 3.47290 3.50661 3.66338 3.67882 3.69901 3.72435 3.72849 3.78669 3.80628 3.80882 3.82372 3.83901 3.84713 3.87337 3.87906 3.89526 3.89696 3.90627 3.91377 3.91872 3.93307 3.95075 3.96591 3.96994 4.09623 4.21975 4.24403 4.36607 4.64911 4.66194 4.98012 4.99845 5.00866 5.02272 5.02731 5.12630 5.22205 5.32863 5.38502 5.39688 5.40789 5.41708 5.45826 5.55236 5.62358 5.64169 5.66140 5.67688 5.68553 5.71302 5.74338 6.31964 6.32804 6.34630 6.40951 6.43334 6.45402 6.49559 6.60067 6.65612 14.54633 49.88207 49.89684 49.90255 49.91924 49.93026 49.96366 49.98409 66.82807 66.84772 66.85200 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 -0.667981 0.492770 0.430249 0.367840 -0.746775 0.411349 -0.815294 0.519692 0.318804 0.337723 -0.763584 0.437694 -0.721907 0.430560 0.300789 -0.638474 0.360411 0.317644 -0.674021 0.362184 0.319801 0.968473 -0.449366 -0.432951 -0.465633 -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 0.774730 -0.016622 -0.477570 0.041951 0.009442 0.039582 0.007964 0.968473 -0.449366 -0.432951 -0.465633 -0.00000 -2.44641228e-01 4.03703899e-01 -7.44248084e-01 9.58204338e+01 -8.56831204e-01 9.54705506e+01 -1.38752056e+00 -3.05192190e+00 9.07665313e+01 -20.3652 -2.8117 -0.0007 0.0004 0.0007 17.1057 38.4943 45.7866 49.4920 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 38.2687 45.7306 48.9739 70.0086 77.4937 81.3993 95.2031 115.1725 130.4932 147.5878 155.6656 180.1243 198.5215 203.6895 230.7187 239.4180 244.0251 249.3349 269.7840 292.0290 318.4611 335.0641 344.1491 360.5631 409.1751 414.3598 445.3734 469.8265 490.0568 504.1837 515.9215 550.7634 573.2546 637.4067 667.3456 682.0138 742.2211 750.4264 777.7434 837.2363 878.9209 915.8993 944.8001 973.0448 1003.5347 1023.8251 1140.9024 1398.4885 1590.6404 1614.0329 1629.4060 1655.8844 1664.6412 1727.2082 1780.6989 2267.2850 2755.8142 2917.1751 3289.2400 3376.6222 3489.6044 3508.0179 3545.4006 3663.0081 3721.1621 3807.3479 3823.9171 3828.1983 3835.9606 5.2035 7.5314 5.2438 9.0077 7.4035 7.6865 7.3150 7.3318 4.6388 4.5299 2.7243 6.9465 4.6257 5.4460 6.3789 1.9411 2.0996 1.5211 5.6100 1.1478 1.3607 3.9216 2.7578 6.5140 1.0964 1.0871 1.4416 1.1574 6.2553 6.8674 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.075409 1.116E-9 2.102E-5 0.1861488 0.2065496 -859.8688594 -859.8679152 -859.9374689 -11.3373481,3.2680074,8.0693407,-3.6896648,-14.8220632,5.7092212 C01 [X(B1F3H14O7)] 0.2782042 -0.2940534 -0.7828579 -1.4138891 0.1637444 0.0728905 0.1740545 -1.0802723 0.1779924 0.0713773 0.1663537 -1.0990618 1.1665405 -0.6835035 -0.1738274 -0.6868971 0.9508046 0.1881844 -0.1867248 0.1985972 0.4251226 0.4146687 -0.0787584 0.2528419 -0.0798077 0.532112 -0.3303059 0.2602148 -0.3165252 1.3268072 0.499012 -0.0087734 0.1478668 -0.0101869 0.3463503 -0.0224612 0.168483 0.0055142 0.7785556 -0.8809495 0.2194508 0.1291446 0.1979359 -0.9456562 0.0792214 0.1499089 0.0825883 -1.0241607 0.4131 -0.1734862 0.115385 -0.1952807 0.7022245 -0.277202 0.1113139 -0.252756 0.6235022 -1.1150417 -0.2423715 -0.1744942 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-0.000007074 0.000023567 -0.000037934 -0.000039037 -0.000027339 -0.000015479 -0.000020645 -0.000013578 0.000021516 0.000000716 -0.000013966 -0.000018753 0.000001985 0.000005242 -0.000013032 -0.000001722 0.000030061 0.000012436 0.000003879 -0.000002731 0.000014717 -0.000008465 0.000048333 0.000012557 -0.000001322 -0.000019592 0.000006362 0.000016728 0.000008860 0.000006351 -0.000031124 -0.000042121 -0.000002188 0.000002321 0.000051230 -0.000003185 0.000001452 0.000005288 -0.000018697 -0.000002988 0.000013768 0.000032010 0.000044747 -0.000016427 0.000020859 0.000012621 0.000008702 -0.000011205 -0.000008111 -0.000049507 -0.000018013 0.000008420 -0.000002049 0.000000964 0.000022640 -0.000009057 -0.000021158 0.000005325 0.000001468 -0.000023552 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; 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/ CONF19 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 51 819.0249700600 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) -0.0272699928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.045487 0.000000 1.018403 1.636341 0.000000 2.814022 1.910069 2.862907 0.000000 4.049124 3.902912 4.831357 4.699444 0.000000 3.400945 3.435310 4.093878 4.386058 0.980934 0.000000 2.596894 3.054987 2.941073 4.187153 2.776891 1.799444 0.000000 1.014820 1.654577 1.600435 3.216647 3.338817 2.559500 1.588461 0.000000 4.883250 4.762332 5.590282 5.402690 0.965272 1.545126 3.216418 4.090745 0.000000 3.091970 3.747749 3.412163 5.067262 3.239253 2.298923 0.965992 2.127219 3.593231 0.000000 2.525318 1.484387 2.897276 0.978822 4.239275 4.034014 4.084479 2.983818 5.039106 4.917139 0.000000 2.991496 2.014956 3.511368 1.559166 3.545372 3.508183 3.945354 3.160137 4.287647 4.820175 0.989896 0.000000 4.227787 3.444307 4.854965 3.109281 2.741451 3.108625 4.212276 4.024528 3.230887 5.060769 2.723909 1.734688 0.000000 3.993607 3.412245 4.701290 3.549155 1.757811 2.200708 3.537516 3.591987 2.279958 4.310810 3.118168 2.206824 0.986120 0.000000 4.676710 3.911361 5.153557 3.224461 3.172816 3.444412 4.402758 4.406901 3.451222 5.298723 3.128008 2.207662 0.965475 1.549003 0.000000 2.601888 2.998191 1.595948 3.433735 6.036171 5.227810 3.812852 2.935822 6.672373 4.246289 3.867570 4.531226 5.875258 5.813545 5.952622 0.000000 2.858085 2.915415 1.983889 2.787823 5.964797 5.232658 4.015811 3.190014 6.574734 4.626010 3.419268 4.065598 5.413152 5.484921 5.387402 0.980430 0.000000 2.873351 3.390245 1.989973 3.902338 5.812621 4.929921 3.342867 2.869019 6.345468 3.696703 4.340452 4.842829 5.968522 5.786333 5.975299 0.971512 1.530149 0.000000 3.557537 3.087182 3.110596 1.864749 5.557349 5.031335 4.337412 3.744819 6.075810 5.186339 2.798546 3.186565 4.319897 4.629946 4.068931 2.784536 1.851751 3.058097 0.000000 4.522004 4.023076 4.041274 2.575657 6.287169 5.806402 5.163727 4.689784 6.727581 6.015867 3.549277 3.864995 4.846178 5.251372 4.444904 3.504871 2.534657 3.739105 0.965335 0.000000 3.462838 3.092719 3.125431 2.200773 4.897437 4.333218 3.646250 3.379571 5.322808 4.517304 2.988343 3.131237 3.959966 4.120368 3.630823 2.944688 2.173856 2.924039 0.973320 1.548773 0.000000 3.397232 3.700492 3.368443 4.248627 3.614484 2.724760 1.459076 2.554128 3.810341 2.030021 4.465835 4.330143 4.548693 4.027434 4.427154 3.654355 3.672073 2.980668 3.801147 4.453865 2.952002 0.000000 3.482223 3.374736 3.461832 3.296880 3.582791 2.923734 2.323003 2.872139 3.814553 3.181854 3.668189 3.436174 3.621517 3.352917 3.311474 3.706491 3.352329 3.282081 2.803657 3.360228 1.860574 1.424379 0.000000 4.729030 5.023616 4.757866 5.492245 3.925178 3.162601 2.374406 3.808336 3.771596 2.587434 5.698501 5.407588 5.240429 4.612159 5.003155 4.970300 4.984231 4.197842 4.966479 5.478037 4.039281 1.408974 2.311256 0.000000 3.585851 4.075074 3.165687 4.604111 4.941233 4.008038 2.385360 2.976576 5.209407 2.660701 4.975388 5.099974 5.668675 5.262794 5.539651 2.883549 3.081127 1.991993 3.750382 4.347895 3.084465 1.426260 2.313257 2.299031 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:-.309,1.0693,1.8489;.2892,1.6763,1.2434;-1.2594,1.2239,1.5171;.3364,2.5566,-.4511;2.8105,-1.2591,.7341;1.8393,-1.3609,.8265;.0484,-1.3596,1.0024;-.1136,.1086,1.5865;3.0987,-2.0352,.2378;-.1977,-2.0154,1.6677;.9978,2.545,.2704;1.7572,2.0238,-.0924;3.0397,1.0463,-.7316;2.9723,.1884,-.2501;2.7939,.8425,-1.6428;-2.6439,1.3264,.73;-2.2961,1.7073,-.1038;-2.76,.3864,.5138;-1.1053,1.9957,-1.4923;-1.3458,2.2825,-2.3821;-.8294,1.066,-1.5746;-.6503,-1.5715,-.2608;-.1425,-.6202,-1.1914;-.4405,-2.8716,-.7619;-2.0547,-1.3643,-.1231; 0.6917935 0.6605012 0.4555218 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= 1.30D-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 -860.075409025647 -860.075409026 1 8.572713893190e+02 -3.676593829230e+03 1.140238681809e+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. PT74.900S Tue Apr 25 09:22:19 2023 -24.64784 -24.64306 -24.63958 -19.17686 -19.13963 -19.13470 -19.13258 -19.12851 -19.12620 -19.12440 -6.85786 -1.19836 -1.15667 -1.15187 -1.08226 -1.03158 -1.02496 -1.02136 -1.01738 -1.00852 -1.00206 -0.58087 -0.57410 -0.56524 -0.55248 -0.54003 -0.53660 -0.53432 -0.53036 -0.52362 -0.50093 -0.49779 -0.44570 -0.43040 -0.42640 -0.42301 -0.41622 -0.41461 -0.40800 -0.39982 -0.39467 -0.38682 -0.38579 -0.37037 -0.36398 -0.33603 -0.33515 -0.33336 -0.32939 -0.32478 -0.32225 -0.00640 0.02000 0.02298 0.03204 0.06838 0.07209 0.07937 0.09063 0.09355 0.12329 0.12482 0.12876 0.13717 0.14190 0.14877 0.15466 0.15687 0.16418 0.16723 0.17879 0.18542 0.19406 0.19821 0.20743 0.20955 0.21604 0.21914 0.23154 0.23359 0.23782 0.23974 0.25050 0.25498 0.26163 0.26589 0.27141 0.27616 0.28175 0.28321 0.28756 0.29186 0.29588 0.30339 0.30516 0.30918 0.31790 0.32620 0.33339 0.33749 0.36470 0.37541 0.39799 0.41234 0.41625 0.42685 0.44941 0.47012 0.47609 0.47859 0.50142 0.50720 0.51368 0.51827 0.52152 0.53553 0.55331 0.55783 0.57034 0.57843 0.58921 0.60501 0.60967 0.62275 0.63431 0.64867 0.65653 0.66974 0.68204 0.69227 0.75549 0.93174 0.94695 0.95558 0.95850 0.96260 0.98017 0.99321 1.00273 1.00508 1.01606 1.02803 1.03381 1.03997 1.05184 1.06175 1.06979 1.08235 1.10542 1.12383 1.12690 1.13605 1.15572 1.20292 1.21934 1.22425 1.24075 1.27509 1.29261 1.30680 1.31593 1.32365 1.33755 1.34092 1.34792 1.36200 1.37002 1.37500 1.37753 1.38974 1.40714 1.41597 1.42236 1.43302 1.44764 1.45709 1.47347 1.48624 1.50647 1.51239 1.52589 1.55231 1.55722 1.55958 1.57690 1.59211 1.59982 1.63465 1.64693 1.66861 1.67742 1.69709 1.70677 1.72582 1.75580 1.77138 1.79814 1.80237 1.83148 1.87773 1.95151 2.01130 2.02242 2.03961 2.04654 2.05709 2.10811 2.14716 2.16133 2.19348 2.22909 2.26248 2.28546 2.29426 2.31111 2.36153 2.37059 2.41019 2.45336 2.48913 2.51896 2.52695 2.61556 2.63696 2.68012 2.69798 2.71802 2.72007 2.74832 2.76529 2.79198 2.81625 2.83318 2.87762 2.95658 3.07753 3.08213 3.09510 3.10000 3.11427 3.12369 3.13038 3.13728 3.15613 3.17216 3.18296 3.19758 3.21161 3.28727 3.30091 3.30993 3.31722 3.33224 3.33910 3.34634 3.47290 3.50661 3.66339 3.67882 3.69901 3.72435 3.72849 3.78669 3.80628 3.80882 3.82372 3.83901 3.84713 3.87337 3.87906 3.89526 3.89696 3.90627 3.91377 3.91872 3.93307 3.95075 3.96591 3.96994 4.09623 4.21975 4.24403 4.36607 4.64911 4.66194 4.98012 4.99845 5.00866 5.02272 5.02731 5.12630 5.22205 5.32863 5.38502 5.39688 5.40789 5.41708 5.45826 5.55236 5.62358 5.64169 5.66140 5.67688 5.68553 5.71302 5.74338 6.31964 6.32804 6.34630 6.40951 6.43334 6.45402 6.49559 6.60067 6.65612 14.54633 49.88207 49.89684 49.90255 49.91924 49.93026 49.96366 49.98409 66.82807 66.84772 66.85200 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 -0.667981 0.492770 0.430249 0.367840 -0.746775 0.411349 -0.815294 0.519692 0.318804 0.337723 -0.763584 0.437694 -0.721906 0.430560 0.300789 -0.638474 0.360411 0.317644 -0.674021 0.362184 0.319801 0.968473 -0.449366 -0.432951 -0.465633 -0.00000 -0.6218 1.0261 -1.8917 2.2401 -83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883 -9.5912 -5.1058 14.6970 -13.4448 -2.9555 -17.5883 -18.3407 -7.5509 -34.4059 3.5405 -34.4518 -32.4256 -8.8695 10.8126 -2.8633 20.9433 -1551.4074 -1340.8280 -411.8681 -77.7144 -11.4987 -109.5502 -109.7737 2.8326 -86.8512 -441.9476 -285.9564 -238.2662 -12.4247 8.3350 -1.9550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075409 RMSD=1.576e-09 Dipole=0.2782043,-0.2940527,-0.782858 Quadrupole=-11.3373479,3.2680085,8.0693394,-3.6896664,-14.822062,5.7092201 PG=C01 [X(B1F3H14O7)] 0 0.9142768895 1.870473307 0.7585824633 0 1.6934637337 1.1947055402 0.5875597397 0 0.7046684091 2.2653947394 -0.1564286547 0 2.5134503965 0.1335010248 -0.77252476 0 -0.1104204406 -1.4896698306 2.7722452543 0 -0.5622722384 -0.8321459212 2.2015238595 0 -1.2195355655 0.4304484167 1.1006785809 0 0.0909300692 1.3199800917 0.9797534103 0 -0.7301935673 -2.2259041948 2.8470115976 0 -1.9136549647 0.9155051646 1.5654988299 0 2.7531114639 0.242673941 0.1702038139 0 2.5451948587 -0.6313832679 0.585761511 0 2.103421624 -2.1507948607 1.296652983 0 1.2855627458 -1.9630409082 1.8146176303 0 1.815008098 -2.7147174167 0.5679894934 0 0.2823321452 2.5875971393 -1.6613761731 0 0.7568923907 1.8473644679 -2.0950720394 0 -0.636227041 2.2731316296 -1.6267795097 0 1.4510613817 0.14353427 -2.3050124416 0 1.6207351338 -0.2886400292 -3.1513619116 0 0.6877439662 -0.3179581962 -1.9154958725 0 -1.6857117217 -0.1078354237 -0.1728335133 0 -0.622875548 -0.8815057962 -0.7211653953 0 -2.8214542419 -0.9255625674 -0.0096786995 0 -2.0094642819 0.9323164503 -1.0934236144 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; 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/ CONF19 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 51 819.0249700600 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) -0.0272699928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.045487 0.000000 1.018403 1.636341 0.000000 2.814022 1.910069 2.862907 0.000000 4.049124 3.902912 4.831357 4.699444 0.000000 3.400945 3.435310 4.093878 4.386058 0.980934 0.000000 2.596894 3.054987 2.941073 4.187153 2.776891 1.799444 0.000000 1.014820 1.654577 1.600435 3.216647 3.338817 2.559500 1.588461 0.000000 4.883250 4.762332 5.590282 5.402690 0.965272 1.545126 3.216418 4.090745 0.000000 3.091970 3.747749 3.412163 5.067262 3.239253 2.298923 0.965992 2.127219 3.593231 0.000000 2.525318 1.484387 2.897276 0.978822 4.239275 4.034014 4.084479 2.983818 5.039106 4.917139 0.000000 2.991496 2.014956 3.511368 1.559166 3.545372 3.508183 3.945354 3.160137 4.287647 4.820175 0.989896 0.000000 4.227787 3.444307 4.854965 3.109281 2.741451 3.108625 4.212276 4.024528 3.230887 5.060769 2.723909 1.734688 0.000000 3.993607 3.412245 4.701290 3.549155 1.757811 2.200708 3.537516 3.591987 2.279958 4.310810 3.118168 2.206824 0.986120 0.000000 4.676710 3.911361 5.153557 3.224461 3.172816 3.444412 4.402758 4.406901 3.451222 5.298723 3.128008 2.207662 0.965475 1.549003 0.000000 2.601888 2.998191 1.595948 3.433735 6.036171 5.227810 3.812852 2.935822 6.672373 4.246289 3.867570 4.531226 5.875258 5.813545 5.952622 0.000000 2.858085 2.915415 1.983889 2.787823 5.964797 5.232658 4.015811 3.190014 6.574734 4.626010 3.419268 4.065598 5.413152 5.484921 5.387402 0.980430 0.000000 2.873351 3.390245 1.989973 3.902338 5.812621 4.929921 3.342867 2.869019 6.345468 3.696703 4.340452 4.842829 5.968522 5.786333 5.975299 0.971512 1.530149 0.000000 3.557537 3.087182 3.110596 1.864749 5.557349 5.031335 4.337412 3.744819 6.075810 5.186339 2.798546 3.186565 4.319897 4.629946 4.068931 2.784536 1.851751 3.058097 0.000000 4.522004 4.023076 4.041274 2.575657 6.287169 5.806402 5.163727 4.689784 6.727581 6.015867 3.549277 3.864995 4.846178 5.251372 4.444904 3.504871 2.534657 3.739105 0.965335 0.000000 3.462838 3.092719 3.125431 2.200773 4.897437 4.333218 3.646250 3.379571 5.322808 4.517304 2.988343 3.131237 3.959966 4.120368 3.630823 2.944688 2.173856 2.924039 0.973320 1.548773 0.000000 3.397232 3.700492 3.368443 4.248627 3.614484 2.724760 1.459076 2.554128 3.810341 2.030021 4.465835 4.330143 4.548693 4.027434 4.427154 3.654355 3.672073 2.980668 3.801147 4.453865 2.952002 0.000000 3.482223 3.374736 3.461832 3.296880 3.582791 2.923734 2.323003 2.872139 3.814553 3.181854 3.668189 3.436174 3.621517 3.352917 3.311474 3.706491 3.352329 3.282081 2.803657 3.360228 1.860574 1.424379 0.000000 4.729030 5.023616 4.757866 5.492245 3.925178 3.162601 2.374406 3.808336 3.771596 2.587434 5.698501 5.407588 5.240429 4.612159 5.003155 4.970300 4.984231 4.197842 4.966479 5.478037 4.039281 1.408974 2.311256 0.000000 3.585851 4.075074 3.165687 4.604111 4.941233 4.008038 2.385360 2.976576 5.209407 2.660701 4.975388 5.099974 5.668675 5.262794 5.539651 2.883549 3.081127 1.991993 3.750382 4.347895 3.084465 1.426260 2.313257 2.299031 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:-.309,1.0693,1.8489;.2892,1.6763,1.2434;-1.2594,1.2239,1.5171;.3364,2.5566,-.4511;2.8105,-1.2591,.7341;1.8393,-1.3609,.8265;.0484,-1.3596,1.0024;-.1136,.1086,1.5865;3.0987,-2.0352,.2378;-.1977,-2.0154,1.6677;.9978,2.545,.2704;1.7572,2.0238,-.0924;3.0397,1.0463,-.7316;2.9723,.1884,-.2501;2.7939,.8425,-1.6428;-2.6439,1.3264,.73;-2.2961,1.7073,-.1038;-2.76,.3864,.5138;-1.1053,1.9957,-1.4923;-1.3458,2.2825,-2.3821;-.8294,1.066,-1.5746;-.6503,-1.5715,-.2608;-.1425,-.6202,-1.1914;-.4405,-2.8716,-.7619;-2.0547,-1.3643,-.1231; 0.6917935 0.6605012 0.4555218 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= 1.30D-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 -860.075409025647 -860.075409026 1 8.572713893190e+02 -3.676593829230e+03 1.140238681809e+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 7.7680 159.61 0.0378 0.000 50 52 -0.37880 50 53 0.12140 51 52 0.54582 51 54 0.15054 -859.789938530 2 Singlet-A 7.8059 158.83 0.0272 0.000 49 52 -0.12598 50 52 0.54533 50 54 0.12099 51 52 0.36876 51 54 0.11760 3 Singlet-A 7.9123 156.70 0.0577 0.000 48 52 0.17991 49 52 0.64374 4 Singlet-A 8.0763 153.52 0.0984 0.000 46 52 0.38334 46 53 0.17641 48 52 0.51715 48 53 0.16928 49 52 -0.10088 5 Singlet-A 8.1396 152.32 0.0413 0.000 46 52 0.50667 46 53 0.12866 47 52 -0.16807 48 52 -0.37528 49 52 0.15018 6 Singlet-A 8.1780 151.61 0.0274 0.000 46 52 0.14517 47 52 0.65272 47 53 0.11034 7 Singlet-A 8.6563 143.23 0.0105 0.000 50 52 -0.17585 50 53 -0.39885 50 54 0.20013 51 52 0.11101 51 53 0.42033 51 54 -0.23067 8 Singlet-A 8.6781 142.87 0.0169 0.000 50 54 0.10844 51 52 -0.18054 51 53 0.32801 51 54 0.54804 51 56 -0.11524 9 Singlet-A 8.7214 142.16 0.0034 0.000 48 53 -0.10438 49 53 -0.31367 49 54 -0.14955 50 53 0.42681 51 53 0.30026 51 54 -0.23530 10 Singlet-A 8.7572 141.58 0.0066 0.000 48 52 -0.10093 49 53 -0.37004 49 54 -0.22110 50 53 -0.12089 50 54 0.38700 51 53 -0.31427 11 Singlet-A 8.7935 141.00 0.0110 0.000 49 53 0.35152 50 53 0.29664 50 54 0.48853 51 54 -0.10811 12 Singlet-A 8.8513 140.08 0.0080 0.000 45 52 -0.38308 46 53 0.10759 48 53 0.13957 48 54 0.12748 49 53 -0.25415 49 54 0.45662 13 Singlet-A 8.8546 140.02 0.0547 0.000 45 52 0.55526 49 53 -0.13953 49 54 0.33130 50 53 0.10631 50 54 0.11133 14 Singlet-A 8.8718 139.75 0.0282 0.000 46 52 -0.18584 46 53 0.31803 48 52 -0.15201 48 53 0.51248 49 54 -0.19225 15 Singlet-A 8.9601 138.37 0.0015 0.000 46 52 -0.13773 46 53 0.42264 47 52 0.13125 47 53 -0.38353 47 54 0.13197 48 53 -0.26083 48 54 0.14356 16 Singlet-A 8.9973 137.80 0.0048 0.000 46 53 0.33297 47 53 0.48815 48 53 -0.23551 48 54 -0.14437 49 53 0.13348 17 Singlet-A 9.0337 137.25 0.0016 0.000 44 52 0.66482 49 55 -0.13306 18 Singlet-A 9.0555 136.92 0.0011 0.000 46 54 -0.15799 47 53 0.26586 47 54 0.13612 48 54 0.57691 49 54 -0.16029 19 Singlet-A 9.0708 136.68 0.0014 0.000 49 55 -0.27587 51 55 0.61216 20 Singlet-A 9.0735 136.64 0.0007 0.000 49 55 -0.32505 50 55 0.52814 51 55 -0.22694 PT3738.800S Tue Apr 25 09:30:09 2023 -24.64784 -24.64306 -24.63958 -19.17686 -19.13963 -19.13470 -19.13258 -19.12851 -19.12620 -19.12440 -6.85786 -1.19836 -1.15667 -1.15187 -1.08226 -1.03158 -1.02496 -1.02136 -1.01738 -1.00852 -1.00206 -0.58087 -0.57410 -0.56524 -0.55248 -0.54003 -0.53660 -0.53432 -0.53036 -0.52362 -0.50093 -0.49779 -0.44570 -0.43040 -0.42640 -0.42301 -0.41622 -0.41461 -0.40800 -0.39982 -0.39467 -0.38682 -0.38579 -0.37037 -0.36398 -0.33603 -0.33515 -0.33336 -0.32939 -0.32478 -0.32225 -0.00640 0.02000 0.02298 0.03204 0.06838 0.07209 0.07937 0.09063 0.09355 0.12329 0.12482 0.12876 0.13717 0.14190 0.14877 0.15466 0.15687 0.16418 0.16723 0.17879 0.18542 0.19406 0.19821 0.20743 0.20955 0.21604 0.21914 0.23154 0.23359 0.23782 0.23974 0.25050 0.25498 0.26163 0.26589 0.27141 0.27616 0.28175 0.28321 0.28756 0.29186 0.29588 0.30339 0.30516 0.30918 0.31790 0.32620 0.33339 0.33749 0.36470 0.37541 0.39799 0.41234 0.41625 0.42685 0.44941 0.47012 0.47609 0.47859 0.50142 0.50720 0.51368 0.51827 0.52152 0.53553 0.55331 0.55783 0.57034 0.57843 0.58921 0.60501 0.60967 0.62275 0.63431 0.64867 0.65653 0.66974 0.68204 0.69227 0.75549 0.93174 0.94695 0.95558 0.95850 0.96260 0.98017 0.99321 1.00273 1.00508 1.01606 1.02803 1.03381 1.03997 1.05184 1.06175 1.06979 1.08235 1.10542 1.12383 1.12690 1.13605 1.15572 1.20292 1.21934 1.22425 1.24075 1.27509 1.29261 1.30680 1.31593 1.32365 1.33755 1.34092 1.34792 1.36200 1.37002 1.37500 1.37753 1.38974 1.40714 1.41597 1.42236 1.43302 1.44764 1.45709 1.47347 1.48624 1.50647 1.51239 1.52589 1.55231 1.55722 1.55958 1.57690 1.59211 1.59982 1.63465 1.64693 1.66861 1.67742 1.69709 1.70677 1.72582 1.75580 1.77138 1.79814 1.80237 1.83148 1.87773 1.95151 2.01130 2.02242 2.03961 2.04654 2.05709 2.10811 2.14716 2.16133 2.19348 2.22909 2.26248 2.28546 2.29426 2.31111 2.36153 2.37059 2.41019 2.45336 2.48913 2.51896 2.52695 2.61556 2.63696 2.68012 2.69798 2.71802 2.72007 2.74832 2.76529 2.79198 2.81625 2.83318 2.87762 2.95658 3.07753 3.08213 3.09510 3.10000 3.11427 3.12369 3.13038 3.13728 3.15613 3.17216 3.18296 3.19758 3.21161 3.28727 3.30091 3.30993 3.31722 3.33224 3.33910 3.34634 3.47290 3.50661 3.66339 3.67882 3.69901 3.72435 3.72849 3.78669 3.80628 3.80882 3.82372 3.83901 3.84713 3.87337 3.87906 3.89526 3.89696 3.90627 3.91377 3.91872 3.93307 3.95075 3.96591 3.96994 4.09623 4.21975 4.24403 4.36607 4.64911 4.66194 4.98012 4.99845 5.00866 5.02272 5.02731 5.12630 5.22205 5.32863 5.38502 5.39688 5.40789 5.41708 5.45826 5.55236 5.62358 5.64169 5.66140 5.67688 5.68553 5.71302 5.74338 6.31964 6.32804 6.34630 6.40951 6.43334 6.45402 6.49559 6.60067 6.65612 14.54633 49.88207 49.89684 49.90255 49.91924 49.93026 49.96366 49.98409 66.82807 66.84772 66.85200 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 -0.667981 0.492770 0.430249 0.367840 -0.746775 0.411349 -0.815294 0.519692 0.318804 0.337723 -0.763584 0.437694 -0.721906 0.430560 0.300789 -0.638474 0.360411 0.317644 -0.674021 0.362184 0.319801 0.968473 -0.449366 -0.432951 -0.465633 0.00000 -0.6218 1.0261 -1.8917 2.2401 -83.7807 -79.2952 -59.4925 -13.4448 -2.9555 -17.5883 -9.5912 -5.1058 14.6970 -13.4448 -2.9555 -17.5883 -18.3407 -7.5509 -34.4059 3.5405 -34.4518 -32.4256 -8.8695 10.8126 -2.8633 20.9433 -1551.4074 -1340.8280 -411.8681 -77.7144 -11.4987 -109.5502 -109.7737 2.8326 -86.8512 -441.9476 -285.9564 -238.2662 -12.4247 8.3350 -1.9550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075409 RMSD=1.576e-09 PG=C01 [X(B1F3H14O7)] 0 0.9142768895 1.870473307 0.7585824633 0 1.6934637337 1.1947055402 0.5875597397 0 0.7046684091 2.2653947394 -0.1564286547 0 2.5134503965 0.1335010248 -0.77252476 0 -0.1104204406 -1.4896698306 2.7722452543 0 -0.5622722384 -0.8321459212 2.2015238595 0 -1.2195355655 0.4304484167 1.1006785809 0 0.0909300692 1.3199800917 0.9797534103 0 -0.7301935673 -2.2259041948 2.8470115976 0 -1.9136549647 0.9155051646 1.5654988299 0 2.7531114639 0.242673941 0.1702038139 0 2.5451948587 -0.6313832679 0.585761511 0 2.103421624 -2.1507948607 1.296652983 0 1.2855627458 -1.9630409082 1.8146176303 0 1.815008098 -2.7147174167 0.5679894934 0 0.2823321452 2.5875971393 -1.6613761731 0 0.7568923907 1.8473644679 -2.0950720394 0 -0.636227041 2.2731316296 -1.6267795097 0 1.4510613817 0.14353427 -2.3050124416 0 1.6207351338 -0.2886400292 -3.1513619116 0 0.6877439662 -0.3179581962 -1.9154958725 0 -1.6857117217 -0.1078354237 -0.1728335133 0 -0.622875548 -0.8815057962 -0.7211653953 0 -2.8214542419 -0.9255625674 -0.0096786995 0 -2.0094642819 0.9323164503 -1.0934236144 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:.9143,1.8705,.7586;1.6935,1.1947,.5876;.7047,2.2654,-.1564;2.5135,.1335,-.7725;-.1104,-1.4897,2.7722;-.5623,-.8321,2.2015;-1.2195,.4304,1.1007;.0909,1.32,.9798;-.7302,-2.2259,2.847;-1.9137,.9155,1.5655;2.7531,.2427,.1702;2.5452,-.6314,.5858;2.1034,-2.1508,1.2967;1.2856,-1.963,1.8146;1.815,-2.7147,.568;.2823,2.5876,-1.6614;.7569,1.8474,-2.0951;-.6362,2.2731,-1.6268;1.4511,.1435,-2.305;1.6207,-.2886,-3.1514;.6877,-.318,-1.9155;-1.6857,-.1078,-.1728;-.6229,-.8815,-.7212;-2.8215,-.9256,-.0097;-2.0095,.9323,-1.0934; 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/ CONF19 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 51 819.0249700600 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) -0.0272699928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.045487 0.000000 1.018403 1.636341 0.000000 2.814022 1.910069 2.862907 0.000000 4.049124 3.902912 4.831357 4.699444 0.000000 3.400945 3.435310 4.093878 4.386058 0.980934 0.000000 2.596894 3.054987 2.941073 4.187153 2.776891 1.799444 0.000000 1.014820 1.654577 1.600435 3.216647 3.338817 2.559500 1.588461 0.000000 4.883250 4.762332 5.590282 5.402690 0.965272 1.545126 3.216418 4.090745 0.000000 3.091970 3.747749 3.412163 5.067262 3.239253 2.298923 0.965992 2.127219 3.593231 0.000000 2.525318 1.484387 2.897276 0.978822 4.239275 4.034014 4.084479 2.983818 5.039106 4.917139 0.000000 2.991496 2.014956 3.511368 1.559166 3.545372 3.508183 3.945354 3.160137 4.287647 4.820175 0.989896 0.000000 4.227787 3.444307 4.854965 3.109281 2.741451 3.108625 4.212276 4.024528 3.230887 5.060769 2.723909 1.734688 0.000000 3.993607 3.412245 4.701290 3.549155 1.757811 2.200708 3.537516 3.591987 2.279958 4.310810 3.118168 2.206824 0.986120 0.000000 4.676710 3.911361 5.153557 3.224461 3.172816 3.444412 4.402758 4.406901 3.451222 5.298723 3.128008 2.207662 0.965475 1.549003 0.000000 2.601888 2.998191 1.595948 3.433735 6.036171 5.227810 3.812852 2.935822 6.672373 4.246289 3.867570 4.531226 5.875258 5.813545 5.952622 0.000000 2.858085 2.915415 1.983889 2.787823 5.964797 5.232658 4.015811 3.190014 6.574734 4.626010 3.419268 4.065598 5.413152 5.484921 5.387402 0.980430 0.000000 2.873351 3.390245 1.989973 3.902338 5.812621 4.929921 3.342867 2.869019 6.345468 3.696703 4.340452 4.842829 5.968522 5.786333 5.975299 0.971512 1.530149 0.000000 3.557537 3.087182 3.110596 1.864749 5.557349 5.031335 4.337412 3.744819 6.075810 5.186339 2.798546 3.186565 4.319897 4.629946 4.068931 2.784536 1.851751 3.058097 0.000000 4.522004 4.023076 4.041274 2.575657 6.287169 5.806402 5.163727 4.689784 6.727581 6.015867 3.549277 3.864995 4.846178 5.251372 4.444904 3.504871 2.534657 3.739105 0.965335 0.000000 3.462838 3.092719 3.125431 2.200773 4.897437 4.333218 3.646250 3.379571 5.322808 4.517304 2.988343 3.131237 3.959966 4.120368 3.630823 2.944688 2.173856 2.924039 0.973320 1.548773 0.000000 3.397232 3.700492 3.368443 4.248627 3.614484 2.724760 1.459076 2.554128 3.810341 2.030021 4.465835 4.330143 4.548693 4.027434 4.427154 3.654355 3.672073 2.980668 3.801147 4.453865 2.952002 0.000000 3.482223 3.374736 3.461832 3.296880 3.582791 2.923734 2.323003 2.872139 3.814553 3.181854 3.668189 3.436174 3.621517 3.352917 3.311474 3.706491 3.352329 3.282081 2.803657 3.360228 1.860574 1.424379 0.000000 4.729030 5.023616 4.757866 5.492245 3.925178 3.162601 2.374406 3.808336 3.771596 2.587434 5.698501 5.407588 5.240429 4.612159 5.003155 4.970300 4.984231 4.197842 4.966479 5.478037 4.039281 1.408974 2.311256 0.000000 3.585851 4.075074 3.165687 4.604111 4.941233 4.008038 2.385360 2.976576 5.209407 2.660701 4.975388 5.099974 5.668675 5.262794 5.539651 2.883549 3.081127 1.991993 3.750382 4.347895 3.084465 1.426260 2.313257 2.299031 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:-.309,1.0693,1.8489;.2892,1.6763,1.2434;-1.2594,1.2239,1.5171;.3364,2.5566,-.4511;2.8105,-1.2591,.7341;1.8393,-1.3609,.8265;.0484,-1.3596,1.0024;-.1136,.1086,1.5865;3.0987,-2.0352,.2378;-.1977,-2.0154,1.6677;.9978,2.545,.2704;1.7572,2.0238,-.0924;3.0397,1.0463,-.7316;2.9723,.1884,-.2501;2.7939,.8425,-1.6428;-2.6439,1.3264,.73;-2.2961,1.7073,-.1038;-2.76,.3864,.5138;-1.1053,1.9957,-1.4923;-1.3458,2.2825,-2.3821;-.8294,1.066,-1.5746;-.6503,-1.5715,-.2608;-.1425,-.6202,-1.1914;-.4405,-2.8716,-.7619;-2.0547,-1.3643,-.1231; 0.6917935 0.6605012 0.4555218 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= 4.91D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080738597906 -860.115584244030 -0.034845646123 -860.115742766917 -0.000158522887 -860.115897279254 -0.000154512337 -860.115905671944 -0.000008392690 -860.115906537333 -0.000000865389 -860.115906563795 -0.000000026462 -860.115906574173 -0.000000010377 -860.115906574165 0.000000000008 -860.115906574221 -0.000000000056 -860.115906574 10 8.571571628927e+02 -3.676901394991e+03 1.140619976448e+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. PT1592.500S Tue Apr 25 09:33:29 2023 -24.64594 -24.64108 -24.63776 -19.17622 -19.13919 -19.13443 -19.13056 -19.12833 -19.12602 -19.12412 -6.84763 -1.19460 -1.15369 -1.14882 -1.08105 -1.03042 -1.02376 -1.01980 -1.01597 -1.00691 -1.00088 -0.57768 -0.57281 -0.56406 -0.55112 -0.53815 -0.53541 -0.53304 -0.52919 -0.52117 -0.49801 -0.49486 -0.44473 -0.42998 -0.42627 -0.42209 -0.41574 -0.41356 -0.40784 -0.39949 -0.39437 -0.38620 -0.38525 -0.36953 -0.36295 -0.33602 -0.33528 -0.33342 -0.32897 -0.32483 -0.32251 -0.00677 0.01907 0.02252 0.03138 0.06654 0.07026 0.07762 0.08704 0.09178 0.12085 0.12237 0.12695 0.13352 0.13954 0.14549 0.15173 0.15404 0.16209 0.16417 0.17666 0.18163 0.19045 0.19366 0.20193 0.20547 0.21126 0.21317 0.22530 0.22867 0.23054 0.23542 0.24638 0.25098 0.25356 0.25494 0.25861 0.26711 0.26799 0.27911 0.28102 0.28308 0.28341 0.29041 0.29728 0.30060 0.30501 0.31431 0.32297 0.32874 0.35884 0.36341 0.39007 0.39523 0.40228 0.40374 0.42114 0.43602 0.44519 0.45628 0.46027 0.46884 0.47836 0.48969 0.49782 0.50040 0.50888 0.51658 0.53465 0.53680 0.55086 0.55304 0.55676 0.56019 0.56899 0.57604 0.58418 0.59852 0.60770 0.61441 0.62581 0.63427 0.64892 0.65866 0.65917 0.66540 0.67339 0.67920 0.68975 0.70346 0.72103 0.74922 0.75452 0.76475 0.77965 0.78726 0.80647 0.81603 0.82062 0.83731 0.84884 0.85925 0.86407 0.87480 0.88266 0.89623 0.90102 0.90907 0.91839 0.92968 0.93627 0.94163 0.95815 0.96134 0.96391 0.97131 0.98228 0.99754 1.00187 1.02051 1.03239 1.04066 1.05168 1.05567 1.06421 1.06751 1.08277 1.09240 1.10069 1.10652 1.11326 1.12055 1.12553 1.12972 1.14578 1.15551 1.15688 1.16224 1.17178 1.18467 1.21036 1.21849 1.22696 1.23215 1.24982 1.25340 1.26572 1.27281 1.28128 1.30124 1.30444 1.32127 1.32917 1.33724 1.34143 1.34606 1.35533 1.36881 1.37371 1.38146 1.38891 1.40038 1.40297 1.41483 1.42112 1.43133 1.44776 1.44834 1.46279 1.47055 1.47808 1.48679 1.49552 1.50770 1.52886 1.53623 1.55640 1.57136 1.58293 1.58792 1.59430 1.60607 1.62693 1.63360 1.64513 1.66120 1.66611 1.68113 1.68272 1.72280 1.74372 1.75098 1.76579 1.77346 1.78837 1.80204 1.84249 1.84895 1.86806 1.88346 1.89723 1.91580 1.92677 1.95329 1.97844 2.01147 2.04340 2.05828 2.08332 2.09615 2.15419 2.16384 2.17067 2.22130 2.24040 2.24656 2.26531 2.27304 2.29744 2.34023 2.37011 2.38019 2.39077 2.52912 2.56970 2.59907 2.67091 2.69782 2.72261 2.72783 2.75004 2.76223 2.78485 2.79718 2.80883 2.81888 2.83111 2.85939 2.87219 2.91321 2.97252 2.99801 3.02510 3.04305 3.09844 3.12855 3.14688 3.15457 3.16946 3.20457 3.22840 3.24603 3.26798 3.27922 3.30120 3.31355 3.31658 3.34704 3.35404 3.38753 3.39729 3.41855 3.42649 3.43747 3.44390 3.45987 3.46602 3.47335 3.48790 3.49115 3.49973 3.51221 3.53663 3.54746 3.56363 3.57169 3.59078 3.62615 3.63287 3.64994 3.77306 3.80459 3.81698 3.84056 3.86199 3.91581 3.95458 4.00134 4.02886 4.03876 4.04723 4.06227 4.07389 4.10905 4.11836 4.16883 4.18991 4.19395 4.21257 4.22510 4.25064 4.26856 4.28953 4.29163 4.31232 4.31739 4.36093 4.39199 4.41476 4.43675 4.62334 4.64184 4.64466 4.64845 4.65456 4.66675 4.67144 4.68303 4.69893 4.70946 4.71998 4.74641 4.74958 4.76585 4.77165 4.80089 4.82834 4.83979 4.86253 4.87658 4.88192 4.89993 4.91534 4.92635 4.94687 4.96012 4.97156 5.00732 5.02741 5.03514 5.04083 5.05030 5.05563 5.06208 5.12745 5.14589 5.15571 5.16183 5.16603 5.16817 5.18372 5.19184 5.22149 5.25035 5.27469 5.28384 5.30103 5.30820 5.32178 5.33681 5.35461 5.36638 5.37568 5.38066 5.39475 5.40686 5.41768 5.42689 5.43852 5.44506 5.45720 5.46650 5.47609 5.49386 5.49984 5.54100 5.55179 5.57569 5.58143 5.59014 5.60301 5.60471 5.62602 5.65093 5.65562 5.68488 5.70193 5.71193 5.73994 5.76228 5.77106 5.79635 5.82531 5.83298 5.84624 5.92175 5.94518 5.96287 5.98207 6.11455 6.40657 6.45275 6.49723 6.51158 6.56275 6.57157 6.65006 6.65545 6.65625 6.65909 6.68355 6.71212 6.71967 6.72974 6.75735 6.79209 6.81266 6.86636 6.87574 6.90957 6.93398 6.94995 6.97702 6.99006 7.00132 7.01398 7.01984 7.03735 7.04195 7.07397 7.08018 7.11285 7.11837 7.14858 7.16467 7.23589 7.34730 7.36353 7.38561 7.41671 7.44729 7.65886 8.04809 8.06617 14.35360 14.37662 14.38821 14.39369 14.39649 14.39869 14.40128 14.40882 14.41527 14.42718 14.43119 14.43717 14.44227 14.44647 14.46182 14.46972 14.48581 14.49484 14.52362 14.53261 14.59804 14.66691 14.67202 14.67660 14.68120 14.68916 14.69559 14.84885 14.91648 14.99029 15.04987 15.06641 15.07451 15.07815 15.08012 15.99989 19.33475 19.35044 19.36729 19.37110 19.37838 19.40009 19.40745 19.43496 19.45201 19.46842 19.51500 19.56258 19.57893 19.62668 19.63795 50.01482 50.02779 50.03432 50.04457 50.06217 50.08311 50.17278 66.99077 67.06500 67.07355 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 -0.816230 0.609073 0.507022 0.381348 -0.816295 0.517123 -1.061720 0.650667 0.293337 0.303821 -0.880261 0.498355 -0.775908 0.501623 0.281391 -0.729915 0.378360 0.339413 -0.652670 0.319134 0.351752 1.236304 -0.460547 -0.509380 -0.465797 -0.00000 -0.5195 1.3537 -1.5849 2.1481 -82.4598 -78.2152 -59.0580 -13.1492 -2.8917 -17.0254 -9.2155 -4.9709 14.1864 -13.1492 -2.8917 -17.0254 -16.3076 -4.3146 -32.6180 3.4036 -31.9973 -30.3742 -8.8163 11.2500 -2.2504 20.3672 -1529.6394 -1328.4922 -409.1509 -74.9025 -11.3219 -106.8180 -106.5929 2.5791 -84.1704 -435.8129 -283.7621 -236.6310 -11.4743 8.2457 -2.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF19water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1159066 RMSD=2.195e-09 Dipole=0.4139607,-0.1993873,-0.709325 Quadrupole=-11.0546518,3.2185989,7.8360529,-3.5446641,-14.388629,5.4552011 PG=C01 [X(B1F3H14O7)] 0 0.9142768895 1.870473307 0.7585824633 0 1.6934637337 1.1947055402 0.5875597397 0 0.7046684091 2.2653947394 -0.1564286547 0 2.5134503965 0.1335010248 -0.77252476 0 -0.1104204406 -1.4896698306 2.7722452543 0 -0.5622722384 -0.8321459212 2.2015238595 0 -1.2195355655 0.4304484167 1.1006785809 0 0.0909300692 1.3199800917 0.9797534103 0 -0.7301935673 -2.2259041948 2.8470115976 0 -1.9136549647 0.9155051646 1.5654988299 0 2.7531114639 0.242673941 0.1702038139 0 2.5451948587 -0.6313832679 0.585761511 0 2.103421624 -2.1507948607 1.296652983 0 1.2855627458 -1.9630409082 1.8146176303 0 1.815008098 -2.7147174167 0.5679894934 0 0.2823321452 2.5875971393 -1.6613761731 0 0.7568923907 1.8473644679 -2.0950720394 0 -0.636227041 2.2731316296 -1.6267795097 0 1.4510613817 0.14353427 -2.3050124416 0 1.6207351338 -0.2886400292 -3.1513619116 0 0.6877439662 -0.3179581962 -1.9154958725 0 -1.6857117217 -0.1078354237 -0.1728335133 0 -0.622875548 -0.8815057962 -0.7211653953 0 -2.8214542419 -0.9255625674 -0.0096786995 0 -2.0094642819 0.9323164503 -1.0934236144