Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF30 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:.2113,1.8705,1.4531;.9232,1.2939,1.9497;.5379,2.0391,.4894;1.5256,.0839,3.4;2.3038,-.025,-1.4562;1.6209,-.5306,-1.9629;-1.9325,.5277,1.204;-.6496,1.3234,1.373;3.0789,.0238,-2.0257;-2.6503,1.1678,1.144;1.9381,.4957,2.6323;2.1409,-.2538,2.0099;2.3696,-1.4473,.8794;1.5026,-1.8649,.8472;2.4302,-.9577,.0315;.9632,2.2418,-.9345;1.5122,1.4517,-1.1595;.1614,2.1349,-1.4587;.304,-1.3263,-2.6749;-.4402,-.8609,-2.2698;.2908,-2.1936,-2.256;-2.0106,-.4921,.1677;-.9888,-1.4168,.3998;-3.2547,-1.1366,.1862;-1.8297,.0625,-1.1285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071886/Gau-4845.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071886/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF30 #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/ CONF30 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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.042 1.0313 1.0233 1.4606 1.4999 0.9638 0.9893 0.9631 1.7604 1.7015 1.6954 1.519 0.9636 1.4561 0.9951 1.6598 0.9629 0.981 0.9881 0.964 0.9667 0.9632 1.3974 1.4012 1.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.6266 108.4384 106.2994 106.1756 102.2164 102.2283 117.951 115.6947 110.2332 106.7455 119.4291 112.3898 107.9609 105.1249 105.2872 102.1568 103.7915 104.0774 105.4045 105.3883 104.4575 101.3025 104.5141 103.9254 107.817 111.1199 111.6449 110.0419 108.4575 107.7312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 13 7 5 3 1 2 5 13 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5318 172.3714 179.0158 174.9201 173.8953 175.708 179.2553 177.3985 179.6913 181.8548 181.6757 174.9077 185.9436 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 153.8526 -77.9681 -89.6797 38.4996 -160.7416 -48.6067 -45.6303 66.5045 28.6974 138.413 -87.2505 22.4651 -127.3184 -22.5036 116.3015 -138.8838 -20.4383 84.3764 100.9184 -8.1125 -143.9822 106.9869 -6.0067 -115.0376 -148.7213 104.3878 85.82 -21.071 -26.7879 -133.6788 57.9711 178.6374 -61.0623 -175.8589 -55.1926 65.1077 -62.4774 44.8252 50.4858 157.7884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 800.5429127358 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00182 0.00225 0.00328 0.00439 0.00532 0.00635 0.00707 0.01050 0.01453 0.01730 0.01867 0.02297 0.02670 0.02898 0.03093 0.03420 0.03750 0.03844 0.04300 0.04619 0.05125 0.05450 0.05645 0.05984 0.06218 0.06308 0.06662 0.06924 0.07530 0.07806 0.08369 0.08572 0.08882 0.09299 0.09511 0.09909 0.10674 0.11393 0.11812 0.12091 0.12364 0.13483 0.15418 0.16076 0.22851 0.24459 0.24975 0.35129 0.36224 0.38601 0.41314 0.42598 0.43468 0.44924 0.45886 0.47739 0.49642 0.49869 0.51660 0.54331 0.54667 0.54747 0.54837 0.54973 0.55195 0.56829 1.43505 2.96437 -8.38242817e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 1.94113 1.93837 1.93450 2.89164 2.90560 1.82552 1.86517 1.82439 3.42579 3.29648 3.31377 2.90832 1.82394 2.73556 1.87586 3.23677 1.83638 1.85277 1.86594 1.82604 1.84094 1.82476 2.69055 2.66387 2.71440 1.88264 1.88625 1.88096 1.85847 1.74146 1.83868 2.13407 2.06526 1.78138 1.89430 2.03069 1.94910 1.93705 1.74597 1.84834 1.77711 1.83269 1.81409 1.88578 1.89932 1.83878 1.72546 1.90927 1.83323 1.89151 1.95614 1.94593 1.90832 1.87583 1.88426 3.06163 3.12736 2.93213 3.13934 2.96714 3.03705 3.05840 3.13924 3.15954 3.13816 3.13228 3.15808 3.00638 3.17396 2.64433 -1.42126 -1.61023 0.60737 -2.98311 -1.04139 -0.97522 0.96650 0.71521 2.70498 -1.31492 0.67486 -2.47665 -0.65189 1.77075 -2.68767 -0.60603 1.21873 1.69166 -0.31870 -2.50012 1.77271 -0.10991 -2.12027 -2.91856 1.48198 1.11103 -0.77163 -0.69261 -2.57526 1.22182 -2.95387 -0.83932 -2.87356 -0.76607 1.34849 -0.77223 1.09220 1.21578 3.08021 0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00009 0.00000 0.00003 0.00003 0.00002 -0.00004 0.00009 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00006 0.00006 -0.00004 -0.00001 -0.00008 0.00000 -0.00004 -0.00002 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00006 0.00006 -0.00006 -0.00011 0.00001 0.00002 0.00000 0.00008 0.00012 -0.00002 -0.00019 0.00001 0.00011 -0.00001 0.00029 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00005 0.00002 -0.00011 -0.00001 -0.00014 0.00013 0.00030 0.00013 -0.00002 0.00016 -0.00062 -0.00030 0.00001 0.00006 0.00004 0.00006 0.00006 -0.00002 0.00025 0.00001 0.00029 0.00005 -0.00003 -0.00017 0.00019 -0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00004 -0.00014 -0.00005 -0.00004 -0.00021 0.00014 0.00030 -0.00010 0.00012 -0.00008 0.00015 0.00008 0.00012 -0.00007 0.00019 -0.00003 -0.00002 -0.00023 -0.00005 0.00008 -0.00027 -0.00014 0.00015 0.00029 0.00032 0.00047 -0.00013 -0.00006 -0.00054 -0.00047 -0.00002 0.00005 0.00000 -0.00022 0.00032 0.00009 -0.00018 -0.00041 -0.00013 -0.00006 -0.00037 -0.00031 0.00019 0.00026 0.00026 0.00027 0.00026 -0.00009 -0.00008 -0.00009 0.00007 0.00011 0.00011 0.00015 0.00003 -0.00003 -0.00001 -0.00003 0.00011 -0.00000 0.00001 -0.00000 -0.00008 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00008 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00009 -0.00003 -0.00003 0.00005 -0.00004 -0.00005 0.00003 0.00001 0.00003 -0.00005 -0.00006 0.00001 0.00002 -0.00001 0.00004 0.00003 0.00002 -0.00016 -0.00006 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00004 0.00013 -0.00016 0.00013 -0.00004 0.00002 -0.00009 0.00002 0.00012 0.00018 -0.00001 -0.00010 -0.00006 0.00014 0.00007 0.00007 0.00000 0.00021 0.00013 0.00015 0.00007 0.00001 0.00007 0.00004 0.00010 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 0.00000 -0.00008 -0.00003 -0.00011 -0.00009 -0.00017 0.00006 0.00020 0.00010 0.00024 0.00012 0.00025 -0.00018 -0.00020 -0.00018 -0.00021 -0.00024 -0.00022 0.00008 0.00009 0.00010 0.00011 0.00006 0.00003 0.00006 -0.00009 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00010 -0.00005 -0.00020 0.00001 0.00008 -0.00002 0.00037 0.00001 0.00001 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00004 -0.00000 -0.00012 -0.00003 -0.00018 0.00009 0.00039 0.00011 -0.00005 0.00021 -0.00066 -0.00035 0.00004 0.00007 0.00007 0.00001 -0.00001 -0.00002 0.00026 -0.00001 0.00033 0.00008 -0.00001 -0.00033 0.00014 -0.00009 -0.00006 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00011 -0.00010 0.00008 -0.00020 -0.00008 0.00010 0.00032 -0.00019 0.00013 0.00004 0.00033 0.00008 0.00002 -0.00013 0.00032 0.00004 0.00005 -0.00023 0.00016 0.00021 -0.00012 -0.00007 0.00016 0.00037 0.00036 0.00057 -0.00003 0.00003 -0.00045 -0.00039 0.00005 0.00011 0.00001 -0.00030 0.00029 -0.00002 -0.00027 -0.00057 -0.00006 0.00013 -0.00027 -0.00007 0.00031 0.00051 0.00009 0.00007 0.00009 -0.00031 -0.00032 -0.00031 0.00015 0.00020 0.00021 0.00025 1.94119 1.93840 1.93455 2.89155 2.90560 1.82552 1.86519 1.82439 3.42580 3.29659 3.31371 2.90812 1.82394 2.73564 1.87584 3.23714 1.83639 1.85278 1.86595 1.82605 1.84098 1.82479 2.69054 2.66391 2.71440 1.88252 1.88622 1.88078 1.85856 1.74185 1.83879 2.13402 2.06548 1.78072 1.89395 2.03073 1.94917 1.93712 1.74598 1.84833 1.77709 1.83296 1.81408 1.88610 1.89939 1.83877 1.72512 1.90941 1.83314 1.89145 1.95614 1.94591 1.90834 1.87588 1.88429 3.06152 3.12727 2.93220 3.13914 2.96706 3.03715 3.05872 3.13905 3.15968 3.13820 3.13261 3.15816 3.00640 3.17383 2.64465 -1.42122 -1.61018 0.60714 -2.98295 -1.04118 -0.97534 0.96642 0.71536 2.70535 -1.31456 0.67543 -2.47668 -0.65186 1.77030 -2.68806 -0.60598 1.21885 1.69167 -0.31900 -2.49984 1.77268 -0.11017 -2.12084 -2.91862 1.48211 1.11076 -0.77170 -0.69230 -2.57475 1.22190 -2.95380 -0.83923 -2.87386 -0.76639 1.34818 -0.77208 1.09240 1.21599 3.08046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000026 0.001326 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.166459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0272 1.0257 1.0237 1.5302 1.5376 0.966 0.987 0.9654 1.8129 1.7444 1.7536 1.539 0.9652 1.4476 0.9927 1.7128 0.9718 0.9804 0.9874 0.9663 0.9742 0.9656 1.4238 1.4097 1.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8671 108.0744 107.7711 106.4824 99.7785 105.3487 122.2732 118.3309 102.0653 108.5354 116.35 111.675 110.9845 100.0367 105.9021 101.8209 105.0056 103.9398 108.047 108.8228 105.3546 98.8613 109.3934 105.0364 108.3757 112.0784 111.4936 109.3387 107.4774 107.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 11 5 5 1 1 5 1 11 5 2 3 6 8 12 15 17 2 3 6 8 12 15 11 16 19 7 13 13 16 11 16 19 7 13 13 5 13 7 5 3 1 2 5 13 7 5 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.1848 167.9985 179.8709 170.0045 174.0103 175.2334 179.865 181.0286 179.8033 179.4665 180.9448 172.2527 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 151.5089 -81.4321 -92.2593 34.7997 -170.9196 -59.6674 -55.8761 55.3761 40.9783 154.984 -75.3392 38.6665 -141.9016 -37.3505 101.4564 -153.9924 -34.7229 69.8283 96.9252 -18.2599 -143.2464 101.5685 -6.2972 -121.4823 -167.2209 84.9111 63.6571 -44.2109 -39.6835 -147.5515 70.0051 -169.2445 -48.0895 -164.6427 -43.8923 77.2627 -44.2455 62.5786 69.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249222385 PCM SMD-Coulomb. 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0.7106327 0.5674440 0.4577239 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= 335 335 335 335 335 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= 1.27D-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 2.10957295e+00 4.48917646e-01 5.13478865e-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 0.000628430 0.001398547 0.000339417 -0.001697129 0.002204342 -0.001339659 -0.000452942 -0.000280424 0.002358288 -0.000580144 -0.000785797 0.002718426 0.000681288 0.000252884 0.001349462 -0.000221778 -0.000138095 -0.000799739 -0.000047631 0.001355847 0.001904073 -0.000115790 -0.001067287 -0.000368888 0.002323227 0.000238363 -0.001434020 -0.001759915 -0.000172286 -0.000507394 0.002585442 0.000095169 0.001035578 0.000089062 -0.000207576 -0.000034193 0.002727525 -0.001148467 0.001411195 -0.003876275 -0.002220673 -0.000105921 0.000184390 0.001432873 -0.002507255 0.001456409 0.002001782 -0.000649633 0.001030201 -0.001185363 -0.000203669 -0.002703337 0.000421668 -0.002080126 0.001200955 0.000421468 -0.002176144 -0.004742131 0.003041830 0.002647906 0.000087298 -0.003447979 0.000655224 0.000003981 0.006438932 0.004349312 0.008638081 -0.006969824 0.001837697 -0.008686527 -0.004794545 0.000020048 0.003247311 0.003114609 -0.008419986 0.008686527 0.002704672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075647636161 -860.075648079167 -0.000000443006 -860.075648076861 0.000000002306 -860.075648085471 -0.000000008610 -860.075648085473 -0.000000000002 -860.075648085509 -0.000000000036 -860.075648086 6 8.572821737050e+02 -3.650504616957e+03 1.127718567456e+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) PT16721.400S Tue Apr 25 11:32:50 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 -0.794620 0.553947 0.505775 0.324590 -0.794032 0.460046 -0.832803 0.545702 0.344602 0.327700 -0.747734 0.435366 -0.650964 0.298704 0.386118 -0.701191 0.434462 0.313797 -0.632106 0.331701 0.304372 0.972021 -0.470342 -0.449444 -0.465667 -0.00000 -24.64629 -24.64390 -24.63908 -19.17255 -19.13652 -19.13464 -19.13395 -19.13235 -19.12599 -19.12130 -6.85565 -1.19768 -1.15546 -1.15171 -1.07728 -1.03176 -1.02600 -1.02079 -1.01353 -1.00967 -1.00349 -0.58028 -0.57330 -0.57132 -0.54870 -0.54234 -0.54134 -0.53782 -0.53373 -0.52381 -0.49910 -0.49382 -0.44298 -0.43815 -0.42636 -0.42023 -0.41437 -0.40719 -0.40419 -0.40108 -0.39011 -0.38700 -0.38219 -0.36948 -0.36161 -0.33958 -0.33663 -0.33210 -0.32949 -0.32687 -0.32142 -0.00573 0.01940 0.02560 0.02964 0.06183 0.06882 0.07337 0.09003 0.10098 0.11291 0.12523 0.12882 0.13792 0.14104 0.14317 0.14747 0.14926 0.16403 0.17005 0.17816 0.18060 0.18805 0.19240 0.19790 0.20945 0.21604 0.21900 0.22644 0.23191 0.23825 0.24363 0.25153 0.25323 0.25791 0.26748 0.26823 0.27361 0.28118 0.28574 0.29006 0.29184 0.30340 0.30734 0.31124 0.31308 0.31826 0.32577 0.33985 0.35013 0.35258 0.36855 0.37589 0.39032 0.40475 0.41813 0.42756 0.45795 0.47726 0.48483 0.49689 0.50247 0.51246 0.52054 0.52790 0.54165 0.54705 0.55279 0.56019 0.57518 0.58420 0.59882 0.60719 0.61120 0.62071 0.62678 0.65744 0.67408 0.69263 0.70557 0.77413 0.91858 0.94731 0.96289 0.96796 0.98104 0.98511 0.99384 1.00287 1.01204 1.01862 1.03173 1.04397 1.06377 1.07303 1.08163 1.09036 1.09683 1.10487 1.12169 1.12980 1.13348 1.14547 1.16601 1.19298 1.22183 1.25532 1.26200 1.26530 1.27962 1.30258 1.31340 1.33249 1.33931 1.34653 1.35239 1.36084 1.36819 1.37783 1.38482 1.39779 1.40616 1.41724 1.42067 1.44191 1.44756 1.46548 1.47290 1.48745 1.50996 1.51930 1.52159 1.55477 1.55903 1.57407 1.59276 1.59328 1.62929 1.63260 1.65645 1.67057 1.70144 1.70349 1.73487 1.74922 1.75588 1.80977 1.84386 1.85907 1.87390 1.99124 2.00413 2.01430 2.02073 2.04056 2.04445 2.06178 2.07880 2.14607 2.20613 2.23031 2.25091 2.26080 2.28637 2.32009 2.35082 2.37324 2.40280 2.42124 2.45845 2.48739 2.57922 2.60765 2.61670 2.63208 2.66918 2.70181 2.72076 2.74020 2.75021 2.76897 2.79206 2.82229 2.85142 2.88031 3.07242 3.09476 3.10279 3.11336 3.12374 3.13364 3.14167 3.15123 3.15398 3.16954 3.17765 3.20696 3.21893 3.27762 3.28653 3.30289 3.30961 3.31419 3.33153 3.35811 3.50415 3.52856 3.67469 3.69980 3.70731 3.72814 3.74215 3.78640 3.80381 3.80932 3.82201 3.83895 3.84678 3.84986 3.86739 3.87557 3.90716 3.91317 3.91810 3.92404 3.93443 3.95160 3.95773 3.96710 4.09298 4.22095 4.23139 4.36029 4.65280 4.66361 4.95976 4.99290 5.00505 5.03531 5.04118 5.05046 5.13700 5.28888 5.36651 5.38726 5.39839 5.45293 5.47321 5.55258 5.63403 5.64727 5.65407 5.66835 5.71261 5.75442 5.76040 6.30528 6.31794 6.36527 6.40978 6.41563 6.45909 6.51414 6.62382 6.66176 14.54701 49.86217 49.88324 49.91187 49.92325 49.93466 49.94149 49.95953 66.83633 66.84528 66.85701 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 -0.734955 0.522774 0.504298 0.327972 -0.769944 0.432115 -0.814591 0.545358 0.346744 0.336510 -0.739209 0.412737 -0.649538 0.295446 0.362168 -0.687226 0.413877 0.309769 -0.664357 0.325088 0.313217 0.985404 -0.483366 -0.442624 -0.447663 -0.00000 1.91766249e+00 3.19770675e-01 8.63035611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8742 0.8128 2.1936 5.4065 -86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145 -17.0398 16.3082 0.7316 6.8251 -4.8738 -2.9145 34.8362 -7.3797 25.5052 27.5764 27.8200 4.6659 -20.7770 -2.0729 -28.3580 25.4828 -1613.8813 -997.5313 -613.0651 93.7180 -36.3771 59.6002 -25.7272 -8.0725 28.2297 -324.5518 -369.4530 -224.1959 -20.4475 -29.7022 -12.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0756481 3.185E-9 1.573E-5 -5.7261587,-1.7837945,7.5099532,-9.4395901,-7.509573,2.4061441 C01 [X(B1F3H14O7)] 1.6438543 1.3061856 -0.3407866 -0.000009947 -0.000003076 -0.000008736 0.000026760 -0.000019846 0.000010665 0.000001593 -0.000015930 0.000034602 0.000012224 -0.000031033 -0.000010442 0.000008560 0.000018387 0.000007119 -0.000019117 0.000003690 -0.000003395 0.000027276 -0.000012870 -0.000031198 -0.000001730 0.000005427 0.000024007 -0.000011147 -0.000009715 -0.000007988 0.000011334 0.000006379 0.000009394 0.000001302 -0.000013246 0.000006960 -0.000005372 -0.000005554 0.000007153 -0.000027198 -0.000011053 -0.000015795 0.000009429 -0.000011992 -0.000015135 -0.000003339 -0.000006415 -0.000001071 -0.000010251 -0.000001752 -0.000008815 0.000002111 -0.000007385 0.000006199 0.000020528 0.000015033 0.000011586 -0.000002610 0.000011754 -0.000031412 0.000012582 -0.000005010 -0.000009227 -0.000015876 0.000013447 0.000001073 -0.000024337 0.000012064 -0.000017446 -0.000010051 0.000009236 -0.000006358 0.000013564 0.000017991 0.000001573 -0.000006288 0.000041468 0.000046688 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF30 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; Optimization 7H2O-BF3/ CONF30 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/CONF30/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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0272 1.0257 1.0237 1.5302 1.5376 0.966 0.987 0.9654 1.8129 1.7444 1.7536 1.539 0.9652 1.4476 0.9927 1.7128 0.9718 0.9804 0.9874 0.9663 0.9742 0.9656 1.4238 1.4097 1.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8671 108.0744 107.7711 106.4824 99.7785 105.3487 122.2732 118.3309 102.0653 108.5354 116.35 111.675 110.9845 100.0367 105.9021 101.8209 105.0056 103.9398 108.047 108.8228 105.3546 98.8613 109.3934 105.0364 108.3757 112.0784 111.4936 109.3387 107.4774 107.9604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 13 7 5 3 1 2 5 13 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1848 167.9985 179.8709 170.0045 174.0103 175.2334 179.865 181.0286 179.8033 179.4665 180.9448 172.2527 181.8545 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 151.5089 -81.4321 -92.2593 34.7997 -170.9196 -59.6674 -55.8761 55.3761 40.9783 154.984 -75.3392 38.6665 -141.9016 -37.3505 101.4564 -153.9924 -34.7229 69.8283 96.9252 -18.2599 -143.2464 101.5685 -6.2972 -121.4823 -167.2209 84.9111 63.6571 -44.2109 -39.6835 -147.5515 70.0051 -169.2445 -48.0895 -164.6427 -43.8923 77.2627 -44.2455 62.5786 69.6591 176.4831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00120 0.00167 0.00199 0.00231 0.00262 0.00372 0.00413 0.00516 0.00594 0.00634 0.00875 0.00962 0.01007 0.01081 0.01204 0.01332 0.01402 0.01412 0.01566 0.01603 0.01712 0.01800 0.01835 0.01991 0.02208 0.02355 0.02596 0.02647 0.02977 0.03063 0.03381 0.03621 0.03853 0.04044 0.04891 0.05719 0.06195 0.06474 0.06866 0.07005 0.07736 0.08046 0.08224 0.09590 0.15768 0.16433 0.18870 0.22203 0.26890 0.27885 0.32262 0.34379 0.35470 0.36166 0.38223 0.42255 0.43637 0.45237 0.45782 0.47918 0.49187 0.49793 0.52363 0.52418 0.52541 0.52647 0.52709 1.63062 Angle between quadratic step and forces= 76.20 degrees. 1 2 3 0.00331657 0.00000541 0.00000000 0.00000448 0.00000060 0.00000060 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 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 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 1.94113 1.93837 1.93450 2.89164 2.90560 1.82552 1.86517 1.82439 3.42579 3.29648 3.31377 2.90832 1.82394 2.73556 1.87586 3.23677 1.83638 1.85277 1.86594 1.82604 1.84094 1.82476 2.69055 2.66387 2.71440 1.88264 1.88625 1.88096 1.85847 1.74146 1.83868 2.13407 2.06526 1.78138 1.89430 2.03069 1.94910 1.93705 1.74597 1.84834 1.77711 1.83269 1.81409 1.88578 1.89932 1.83878 1.72546 1.90927 1.83323 1.89151 1.95614 1.94593 1.90832 1.87583 1.88426 3.06163 3.12736 2.93213 3.13934 2.96714 3.03705 3.05840 3.13924 3.15954 3.13816 3.13228 3.15808 3.00638 3.17396 2.64433 -1.42126 -1.61023 0.60737 -2.98311 -1.04139 -0.97522 0.96650 0.71521 2.70498 -1.31492 0.67486 -2.47665 -0.65189 1.77075 -2.68767 -0.60603 1.21873 1.69166 -0.31870 -2.50012 1.77271 -0.10991 -2.12027 -2.91856 1.48198 1.11103 -0.77163 -0.69261 -2.57526 1.22182 -2.95387 -0.83932 -2.87356 -0.76607 1.34849 -0.77223 1.09220 1.21578 3.08021 0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00009 0.00000 0.00003 0.00003 0.00002 -0.00004 0.00009 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00006 0.00006 -0.00004 -0.00001 -0.00008 0.00000 -0.00004 -0.00002 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -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 0.00010 -0.00024 0.00014 -0.00022 0.00110 -0.00001 -0.00004 0.00000 0.00006 0.00009 0.00108 -0.00073 -0.00000 0.00004 -0.00002 0.00011 -0.00002 -0.00002 -0.00002 -0.00003 -0.00010 0.00003 0.00011 -0.00005 -0.00032 -0.00016 0.00005 -0.00042 -0.00024 -0.00073 0.00272 -0.00083 0.00039 -0.00085 -0.00068 -0.00019 -0.00005 0.00047 -0.00025 -0.00016 0.00071 0.00008 -0.00005 0.00011 0.00047 0.00001 -0.00253 -0.00129 -0.00016 -0.00009 -0.00000 -0.00009 -0.00008 0.00006 0.00020 -0.00023 -0.00012 0.00105 -0.00090 0.00048 0.00045 0.00029 -0.00007 -0.00024 0.00115 0.00074 0.00006 -0.00076 -0.00132 0.00150 0.00041 0.00092 -0.00017 0.00045 0.00028 -0.00015 -0.00032 0.00140 0.00166 0.00170 0.00195 -0.00202 -0.00125 -0.00050 0.00026 0.00046 0.00123 -0.00125 -0.00224 0.00094 -0.00004 -0.00102 -0.00201 0.00069 0.00212 0.00265 0.00408 0.00320 0.00463 0.00238 0.00222 0.00242 0.00123 0.00107 0.00127 -0.00022 0.00001 0.00022 0.00045 0.00010 -0.00024 0.00014 -0.00022 0.00110 -0.00001 -0.00004 0.00000 0.00006 0.00008 0.00108 -0.00073 -0.00000 0.00004 -0.00002 0.00011 -0.00002 -0.00002 -0.00002 -0.00003 -0.00010 0.00003 0.00011 -0.00005 -0.00032 -0.00016 0.00005 -0.00042 -0.00024 -0.00073 0.00272 -0.00083 0.00039 -0.00085 -0.00068 -0.00019 -0.00005 0.00047 -0.00025 -0.00016 0.00071 0.00008 -0.00005 0.00010 0.00047 0.00001 -0.00253 -0.00129 -0.00016 -0.00009 -0.00000 -0.00009 -0.00008 0.00006 0.00020 -0.00023 -0.00012 0.00105 -0.00090 0.00048 0.00045 0.00029 -0.00007 -0.00024 0.00116 0.00074 0.00006 -0.00076 -0.00132 0.00150 0.00041 0.00092 -0.00017 0.00045 0.00028 -0.00015 -0.00032 0.00140 0.00166 0.00170 0.00195 -0.00202 -0.00125 -0.00050 0.00026 0.00046 0.00123 -0.00125 -0.00224 0.00094 -0.00004 -0.00102 -0.00200 0.00070 0.00212 0.00265 0.00408 0.00320 0.00463 0.00238 0.00222 0.00242 0.00123 0.00107 0.00127 -0.00022 0.00001 0.00022 0.00045 1.94123 1.93813 1.93464 2.89142 2.90669 1.82551 1.86512 1.82439 3.42585 3.29657 3.31485 2.90759 1.82394 2.73560 1.87584 3.23688 1.83637 1.85276 1.86593 1.82601 1.84084 1.82479 2.69065 2.66382 2.71408 1.88248 1.88630 1.88054 1.85823 1.74073 1.84140 2.13324 2.06566 1.78052 1.89362 2.03051 1.94905 1.93751 1.74572 1.84818 1.77782 1.83277 1.81404 1.88588 1.89978 1.83880 1.72293 1.90799 1.83307 1.89143 1.95614 1.94584 1.90824 1.87589 1.88447 3.06140 3.12724 2.93318 3.13844 2.96761 3.03751 3.05869 3.13917 3.15931 3.13932 3.13302 3.15814 3.00562 3.17264 2.64583 -1.42085 -1.60931 0.60720 -2.98266 -1.04111 -0.97537 0.96618 0.71661 2.70664 -1.31322 0.67681 -2.47867 -0.65313 1.77024 -2.68741 -0.60557 1.21996 1.69041 -0.32093 -2.49918 1.77266 -0.11093 -2.12227 -2.91786 1.48410 1.11368 -0.76755 -0.68940 -2.57063 1.22420 -2.95166 -0.83690 -2.87233 -0.76500 1.34976 -0.77245 1.09221 1.21600 3.08066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000026 0.012655 0.003316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.867033e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.4423832298 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) -0.0252708252 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027200 0.000000 1.025742 1.659465 0.000000 3.058806 2.081684 3.706770 0.000000 4.186639 4.081284 3.458626 5.121115 0.000000 4.568105 4.583440 3.861024 5.675861 0.987003 0.000000 2.562683 3.037839 3.038961 4.252470 5.091530 4.984658 0.000000 1.023691 1.659989 1.655617 3.361555 4.395198 4.570633 1.539018 0.000000 5.001683 4.848773 4.230387 5.771005 0.965425 1.564265 6.052608 5.300489 0.000000 3.014437 3.676132 3.467053 5.012419 5.798310 5.655601 0.965186 2.060236 6.748951 0.000000 2.555424 1.530191 2.994995 0.966021 4.274831 4.902447 4.137229 3.034942 4.899158 4.912394 0.000000 2.875853 1.963748 3.132066 1.563349 3.630306 4.188966 4.045851 3.156061 4.273405 4.922943 0.992662 0.000000 3.788837 3.187324 3.750323 3.155647 2.784032 3.075088 4.228746 3.771207 3.437216 5.171296 2.695848 1.712823 0.000000 3.575807 3.151837 3.616969 3.361029 3.070466 3.109694 3.460645 3.303903 3.872646 4.408910 3.017217 2.135427 0.971773 0.000000 3.767182 3.313514 3.464036 3.735827 1.812851 2.206443 4.451173 3.858511 2.467287 5.334245 3.064177 2.182805 0.980445 1.537746 0.000000 2.563157 3.028743 1.537575 4.906754 2.729360 3.138184 4.157070 3.043399 3.318376 4.530689 4.049553 3.985540 4.172239 4.167141 3.535894 0.000000 3.014408 3.236922 2.068770 4.859471 1.744424 2.220058 4.370730 3.392543 2.360825 4.894663 3.966238 3.680140 3.536383 3.622655 2.766132 0.987414 0.000000 3.023822 3.682758 2.063155 5.641618 3.141393 3.276107 4.113917 3.264520 3.742174 4.337944 4.840710 4.731968 4.742633 4.579292 4.101832 0.966298 1.553710 0.000000 5.343269 5.535256 4.746796 6.673667 2.726730 1.753570 4.910033 5.020418 3.243522 5.460608 6.039737 5.291826 4.000244 3.637265 3.415929 4.180304 3.488074 3.949917 0.000000 4.690191 4.976373 4.185261 6.218606 2.967965 2.133155 4.000689 4.246118 3.691112 4.511006 5.641854 4.966272 3.846983 3.299727 3.393263 3.847056 3.320056 3.551821 0.974185 0.000000 5.844613 5.918688 5.361373 6.795158 3.191497 2.265382 5.204928 5.456507 3.659602 5.826258 6.246258 5.407721 3.923470 3.537656 3.491509 4.956455 4.213011 4.814052 0.965624 1.539338 0.000000 3.457097 3.825769 3.597759 4.936978 4.578174 4.219113 1.447595 2.538072 5.529488 2.014747 4.717467 4.320702 3.904359 3.002655 4.041794 4.298749 4.245702 4.134221 3.758382 2.831856 3.945018 0.000000 3.761894 3.750814 3.929550 4.345837 4.157849 3.848484 2.328552 3.017828 5.069297 3.169091 4.180587 3.563157 2.827326 1.857518 3.176820 4.618837 4.308355 4.691694 3.576905 2.868819 3.486372 1.423776 0.000000 4.751525 5.159439 4.932400 6.130692 5.786191 5.278260 2.369958 3.771817 6.706938 2.503885 6.023506 5.619709 5.093014 4.138797 5.283841 5.574410 5.537106 5.268326 4.409111 3.502573 4.458361 1.409658 2.311610 0.000000 3.556793 4.081846 3.284511 5.557296 3.814755 3.333736 2.383798 2.878435 4.713780 2.737294 5.098356 4.665423 4.090025 3.348521 3.874681 3.472226 3.383675 3.094670 2.773654 1.814301 3.255851 1.436399 2.306251 2.301983 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:1.0416,-1.8477,1.1735;1.6108,-1.9836,.3293;1.2881,-.937,1.5761;2.2199,-2.8254,-1.4745;1.9156,2.0722,-.0092;1.0531,2.5484,-.0685;-1.4156,-1.7507,.4521;.0585,-1.8084,.8907;2.604,2.7487,-.0302;-1.9647,-2.0692,1.1791;2.4697,-2.0644,-.9345;2.1377,-1.2651,-1.4207;1.4347,.1856,-1.9993;.4921,.0374,-1.815;1.6973,.8716,-1.3499;1.6856,.4294,2.1582;1.7895,1.063,1.4081;.949,.7714,2.6819;-.6231,3.0602,-.1273;-1.0457,2.2194,.1246;-.8819,3.2053,-1.0462;-1.8855,-.479,-.0555;-1.2757,-.2478,-1.3211;-3.2874,-.452,-.2009;-1.509,.6044,.8092; 0.7106327 0.5674440 0.4577239 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= 1.27D-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 -860.075648085517 -860.075648086 1 8.572821676621e+02 -3.650504614796e+03 1.127718571337e+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= 3.47D+01 1.10D+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= 1.73D+00 1.59D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.23D-02 1.93D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-04 9.42D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.12D-07 4.14D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.60D-10 1.15D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D-13 3.71D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.81D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.029 0.460 94.693 -1.360 0.070 91.570 89.534 1.123 88.475 -1.473 0.035 86.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4548.300S Tue Apr 25 11:42:21 2023 -24.64629 -24.64390 -24.63908 -19.17255 -19.13652 -19.13464 -19.13395 -19.13235 -19.12599 -19.12130 -6.85565 -1.19768 -1.15546 -1.15171 -1.07728 -1.03176 -1.02600 -1.02079 -1.01353 -1.00967 -1.00349 -0.58028 -0.57330 -0.57132 -0.54870 -0.54234 -0.54134 -0.53782 -0.53373 -0.52381 -0.49910 -0.49382 -0.44298 -0.43815 -0.42636 -0.42023 -0.41437 -0.40719 -0.40419 -0.40108 -0.39011 -0.38700 -0.38219 -0.36948 -0.36161 -0.33958 -0.33663 -0.33210 -0.32949 -0.32687 -0.32142 -0.00573 0.01940 0.02560 0.02964 0.06183 0.06882 0.07337 0.09003 0.10098 0.11291 0.12523 0.12882 0.13792 0.14104 0.14317 0.14747 0.14926 0.16403 0.17005 0.17816 0.18060 0.18805 0.19240 0.19790 0.20945 0.21604 0.21900 0.22644 0.23191 0.23825 0.24363 0.25153 0.25323 0.25791 0.26748 0.26823 0.27361 0.28118 0.28574 0.29006 0.29184 0.30340 0.30734 0.31124 0.31308 0.31826 0.32577 0.33985 0.35013 0.35258 0.36855 0.37589 0.39032 0.40475 0.41813 0.42756 0.45795 0.47726 0.48483 0.49689 0.50247 0.51246 0.52054 0.52790 0.54165 0.54705 0.55279 0.56019 0.57518 0.58420 0.59882 0.60719 0.61120 0.62071 0.62678 0.65744 0.67408 0.69263 0.70557 0.77413 0.91858 0.94731 0.96289 0.96796 0.98104 0.98511 0.99384 1.00287 1.01204 1.01862 1.03173 1.04397 1.06377 1.07303 1.08163 1.09036 1.09683 1.10487 1.12169 1.12980 1.13348 1.14547 1.16601 1.19299 1.22183 1.25532 1.26200 1.26530 1.27962 1.30258 1.31340 1.33249 1.33931 1.34653 1.35239 1.36084 1.36819 1.37783 1.38482 1.39779 1.40616 1.41724 1.42067 1.44191 1.44756 1.46548 1.47290 1.48745 1.50996 1.51930 1.52159 1.55477 1.55903 1.57407 1.59276 1.59328 1.62929 1.63260 1.65645 1.67057 1.70144 1.70349 1.73487 1.74922 1.75588 1.80977 1.84386 1.85907 1.87390 1.99124 2.00413 2.01430 2.02073 2.04056 2.04445 2.06178 2.07880 2.14607 2.20613 2.23031 2.25091 2.26080 2.28637 2.32009 2.35082 2.37324 2.40280 2.42124 2.45845 2.48739 2.57922 2.60765 2.61670 2.63208 2.66918 2.70181 2.72076 2.74020 2.75021 2.76897 2.79206 2.82229 2.85142 2.88031 3.07242 3.09476 3.10279 3.11336 3.12374 3.13364 3.14167 3.15123 3.15398 3.16954 3.17765 3.20696 3.21893 3.27762 3.28653 3.30289 3.30961 3.31419 3.33153 3.35811 3.50415 3.52856 3.67469 3.69980 3.70731 3.72814 3.74215 3.78640 3.80381 3.80932 3.82201 3.83895 3.84678 3.84986 3.86739 3.87557 3.90716 3.91317 3.91810 3.92404 3.93443 3.95160 3.95773 3.96710 4.09298 4.22095 4.23139 4.36029 4.65280 4.66361 4.95976 4.99290 5.00505 5.03531 5.04118 5.05046 5.13700 5.28888 5.36651 5.38726 5.39839 5.45293 5.47321 5.55258 5.63403 5.64727 5.65407 5.66835 5.71261 5.75442 5.76040 6.30528 6.31794 6.36527 6.40978 6.41563 6.45909 6.51414 6.62382 6.66176 14.54701 49.86217 49.88324 49.91187 49.92325 49.93466 49.94149 49.95953 66.83633 66.84528 66.85701 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 -0.734955 0.522774 0.504297 0.327972 -0.769944 0.432114 -0.814591 0.545358 0.346744 0.336510 -0.739209 0.412737 -0.649538 0.295446 0.362168 -0.687226 0.413877 0.309769 -0.664357 0.325088 0.313217 0.985404 -0.483366 -0.442624 -0.447663 -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 0.837474 0.008915 -0.478082 0.001500 0.008076 0.036419 -0.026053 0.985404 -0.483366 -0.442624 -0.447663 -0.00000 1.91766250e+00 3.19770657e-01 8.63035664e-01 9.50287081e+01 4.59867065e-01 9.46934745e+01 -1.35954049e+00 7.04379700e-02 9.15699229e+01 -12.8151 -0.0007 0.0006 0.0008 3.5564 11.7316 33.3060 39.6241 47.3709 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 33.0560 38.8248 47.2038 51.2695 60.6055 64.0252 74.9237 79.4827 116.6429 144.0396 160.8337 191.6267 200.9397 234.0339 241.1397 248.2106 271.8404 280.9085 297.0655 308.5397 336.7424 347.3700 357.2469 368.9242 392.9566 406.2227 422.4695 457.2581 481.4588 493.5647 504.3563 512.4610 531.9421 553.5769 598.2752 688.3835 737.1277 743.4969 797.7811 820.6492 860.7542 883.5430 916.9364 969.4261 1022.5066 1029.2003 1134.4922 1337.9774 1594.8360 1611.6935 1626.0730 1635.6311 1650.9229 1702.6952 1755.1924 2531.1354 2585.1326 2778.0668 3239.4226 3322.4374 3374.5558 3503.6773 3641.5786 3696.5501 3816.5309 3818.0915 3825.1013 3827.0747 3828.2312 8.4556 5.7751 7.2957 7.1971 7.2033 7.2572 5.4113 5.3068 6.5945 7.2723 5.8319 3.1535 4.6590 5.7974 4.7262 4.0796 1.2927 1.3762 4.4599 4.5209 3.2025 1.6488 1.7906 1.1817 1.1454 1.6651 1.0607 1.1063 1.9005 2.0607 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0756481 1.224E-9 1.573E-5 0.1850258 0.2056303 -859.8700178 -859.8690736 -859.940094 -5.7261577,-1.7837938,7.5099515,-9.4395897,-7.5095717,2.406144 C01 [X(B1F3H14O7)] 1.6438543 1.3061856 -0.3407866 -1.4153767 -0.1058188 -0.0901648 -0.1090893 -0.9371793 0.2477375 -0.0786207 0.2716789 -1.3171249 0.9775279 -0.45826 0.4889147 -0.4596826 0.7075701 -0.3150958 0.4937132 -0.3164901 0.7370545 0.4832177 0.079565 -0.4070312 0.0774856 0.4449872 -0.2105393 -0.4198311 -0.2139 1.4685078 0.4106682 -0.0102132 0.0329859 -0.0208662 0.3346064 0.0663216 0.0264977 0.0121011 0.3805981 -1.0330815 -0.0294952 -0.0921323 -0.0638377 -1.1418128 0.0352831 -0.138186 0.0214332 -0.9316658 0.8236384 0.2844032 0.2672297 0.2714025 0.5690581 0.1065677 0.2358446 0.1012662 0.4576692 -1.0910119 -0.2455223 0.0323735 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-0.000019101 0.000003700 -0.000003388 0.000027285 -0.000012889 -0.000031205 -0.000001702 0.000005455 0.000024013 -0.000011156 -0.000009716 -0.000007983 0.000011321 0.000006393 0.000009398 0.000001312 -0.000013240 0.000006971 -0.000005372 -0.000005567 0.000007144 -0.000027216 -0.000011030 -0.000015815 0.000009453 -0.000011994 -0.000015136 -0.000003346 -0.000006437 -0.000001044 -0.000010256 -0.000001767 -0.000008829 0.000002105 -0.000007369 0.000006202 0.000020538 0.000015034 0.000011591 -0.000002604 0.000011755 -0.000031426 0.000012571 -0.000005000 -0.000009212 -0.000015877 0.000013438 0.000001073 -0.000024340 0.000012041 -0.000017515 -0.000010081 0.000009263 -0.000006363 0.000013614 0.000018015 0.000001585 -0.000006302 0.000041439 0.000046750 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; 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/ CONF30 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 51 805.4423832298 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) -0.0252708252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027200 0.000000 1.025742 1.659465 0.000000 3.058806 2.081684 3.706770 0.000000 4.186639 4.081284 3.458626 5.121115 0.000000 4.568105 4.583440 3.861024 5.675861 0.987003 0.000000 2.562683 3.037839 3.038961 4.252470 5.091530 4.984658 0.000000 1.023691 1.659989 1.655617 3.361555 4.395198 4.570633 1.539018 0.000000 5.001683 4.848773 4.230387 5.771005 0.965425 1.564265 6.052608 5.300489 0.000000 3.014437 3.676132 3.467053 5.012419 5.798310 5.655601 0.965186 2.060236 6.748951 0.000000 2.555424 1.530191 2.994995 0.966021 4.274831 4.902447 4.137229 3.034942 4.899158 4.912394 0.000000 2.875853 1.963748 3.132066 1.563349 3.630306 4.188966 4.045851 3.156061 4.273405 4.922943 0.992662 0.000000 3.788837 3.187324 3.750323 3.155647 2.784032 3.075088 4.228746 3.771207 3.437216 5.171296 2.695848 1.712823 0.000000 3.575807 3.151837 3.616969 3.361029 3.070466 3.109694 3.460645 3.303903 3.872646 4.408910 3.017217 2.135427 0.971773 0.000000 3.767182 3.313514 3.464036 3.735827 1.812851 2.206443 4.451173 3.858511 2.467287 5.334245 3.064177 2.182805 0.980445 1.537746 0.000000 2.563157 3.028743 1.537575 4.906754 2.729360 3.138184 4.157070 3.043399 3.318376 4.530689 4.049553 3.985540 4.172239 4.167141 3.535894 0.000000 3.014408 3.236922 2.068770 4.859471 1.744424 2.220058 4.370730 3.392543 2.360825 4.894663 3.966238 3.680140 3.536383 3.622655 2.766132 0.987414 0.000000 3.023822 3.682758 2.063155 5.641618 3.141393 3.276107 4.113917 3.264520 3.742174 4.337944 4.840710 4.731968 4.742633 4.579292 4.101832 0.966298 1.553710 0.000000 5.343269 5.535256 4.746796 6.673667 2.726730 1.753570 4.910033 5.020418 3.243522 5.460608 6.039737 5.291826 4.000244 3.637265 3.415929 4.180304 3.488074 3.949917 0.000000 4.690191 4.976373 4.185261 6.218606 2.967965 2.133155 4.000689 4.246118 3.691112 4.511006 5.641854 4.966272 3.846983 3.299727 3.393263 3.847056 3.320056 3.551821 0.974185 0.000000 5.844613 5.918688 5.361373 6.795158 3.191497 2.265382 5.204928 5.456507 3.659602 5.826258 6.246258 5.407721 3.923470 3.537656 3.491509 4.956455 4.213011 4.814052 0.965624 1.539338 0.000000 3.457097 3.825769 3.597759 4.936978 4.578174 4.219113 1.447595 2.538072 5.529488 2.014747 4.717467 4.320702 3.904359 3.002655 4.041794 4.298749 4.245702 4.134221 3.758382 2.831856 3.945018 0.000000 3.761894 3.750814 3.929550 4.345837 4.157849 3.848484 2.328552 3.017828 5.069297 3.169091 4.180587 3.563157 2.827326 1.857518 3.176820 4.618837 4.308355 4.691694 3.576905 2.868819 3.486372 1.423776 0.000000 4.751525 5.159439 4.932400 6.130692 5.786191 5.278260 2.369958 3.771817 6.706938 2.503885 6.023506 5.619709 5.093014 4.138797 5.283841 5.574410 5.537106 5.268326 4.409111 3.502573 4.458361 1.409658 2.311610 0.000000 3.556793 4.081846 3.284511 5.557296 3.814755 3.333736 2.383798 2.878435 4.713780 2.737294 5.098356 4.665423 4.090025 3.348521 3.874681 3.472226 3.383675 3.094670 2.773654 1.814301 3.255851 1.436399 2.306251 2.301983 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:1.0416,-1.8477,1.1735;1.6108,-1.9836,.3293;1.2881,-.937,1.5761;2.2199,-2.8254,-1.4745;1.9156,2.0722,-.0092;1.0531,2.5484,-.0685;-1.4156,-1.7507,.4521;.0585,-1.8084,.8907;2.604,2.7487,-.0302;-1.9647,-2.0692,1.1791;2.4697,-2.0644,-.9345;2.1377,-1.2651,-1.4207;1.4347,.1856,-1.9993;.4921,.0374,-1.815;1.6973,.8716,-1.3499;1.6856,.4294,2.1582;1.7895,1.063,1.4081;.949,.7714,2.6819;-.6231,3.0602,-.1273;-1.0457,2.2194,.1246;-.8819,3.2053,-1.0462;-1.8855,-.479,-.0555;-1.2757,-.2478,-1.3211;-3.2874,-.452,-.2009;-1.509,.6044,.8092; 0.7106327 0.5674440 0.4577239 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075648085532 -860.075648086 1 8.572821755372e+02 -3.650504615928e+03 1.127718564595e+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. PT76.200S Tue Apr 25 11:42:31 2023 -24.64629 -24.64390 -24.63908 -19.17255 -19.13652 -19.13464 -19.13395 -19.13235 -19.12599 -19.12130 -6.85565 -1.19768 -1.15546 -1.15171 -1.07728 -1.03176 -1.02600 -1.02079 -1.01353 -1.00967 -1.00349 -0.58028 -0.57330 -0.57132 -0.54870 -0.54234 -0.54134 -0.53782 -0.53373 -0.52381 -0.49910 -0.49382 -0.44298 -0.43815 -0.42636 -0.42023 -0.41437 -0.40719 -0.40419 -0.40108 -0.39011 -0.38700 -0.38219 -0.36948 -0.36161 -0.33958 -0.33663 -0.33210 -0.32949 -0.32687 -0.32142 -0.00573 0.01940 0.02560 0.02964 0.06183 0.06882 0.07337 0.09003 0.10098 0.11291 0.12523 0.12882 0.13792 0.14104 0.14317 0.14747 0.14926 0.16403 0.17005 0.17816 0.18060 0.18805 0.19240 0.19790 0.20945 0.21604 0.21900 0.22644 0.23191 0.23825 0.24363 0.25153 0.25323 0.25791 0.26748 0.26823 0.27361 0.28118 0.28574 0.29006 0.29184 0.30340 0.30734 0.31124 0.31308 0.31826 0.32577 0.33985 0.35013 0.35258 0.36855 0.37589 0.39032 0.40475 0.41813 0.42756 0.45795 0.47726 0.48483 0.49689 0.50247 0.51246 0.52054 0.52790 0.54165 0.54705 0.55279 0.56019 0.57518 0.58420 0.59882 0.60719 0.61120 0.62071 0.62678 0.65744 0.67408 0.69263 0.70557 0.77413 0.91858 0.94731 0.96289 0.96796 0.98104 0.98511 0.99384 1.00287 1.01204 1.01862 1.03173 1.04397 1.06377 1.07303 1.08163 1.09036 1.09683 1.10487 1.12169 1.12980 1.13348 1.14547 1.16601 1.19299 1.22183 1.25532 1.26200 1.26530 1.27962 1.30258 1.31340 1.33249 1.33931 1.34653 1.35239 1.36084 1.36819 1.37783 1.38482 1.39779 1.40616 1.41724 1.42067 1.44191 1.44756 1.46548 1.47290 1.48745 1.50996 1.51930 1.52159 1.55477 1.55903 1.57407 1.59276 1.59328 1.62929 1.63260 1.65645 1.67057 1.70144 1.70349 1.73487 1.74922 1.75588 1.80977 1.84386 1.85907 1.87390 1.99124 2.00413 2.01430 2.02073 2.04056 2.04445 2.06178 2.07880 2.14607 2.20613 2.23031 2.25091 2.26080 2.28637 2.32009 2.35082 2.37324 2.40280 2.42124 2.45845 2.48739 2.57922 2.60765 2.61670 2.63208 2.66918 2.70181 2.72076 2.74020 2.75021 2.76897 2.79206 2.82229 2.85142 2.88031 3.07242 3.09476 3.10279 3.11336 3.12374 3.13364 3.14167 3.15123 3.15398 3.16954 3.17765 3.20696 3.21893 3.27762 3.28653 3.30289 3.30961 3.31419 3.33153 3.35811 3.50415 3.52856 3.67469 3.69980 3.70731 3.72814 3.74215 3.78640 3.80381 3.80932 3.82201 3.83895 3.84678 3.84986 3.86739 3.87557 3.90716 3.91317 3.91810 3.92404 3.93443 3.95160 3.95773 3.96710 4.09298 4.22095 4.23139 4.36029 4.65280 4.66361 4.95976 4.99290 5.00505 5.03531 5.04118 5.05046 5.13700 5.28888 5.36651 5.38726 5.39839 5.45293 5.47321 5.55258 5.63403 5.64727 5.65407 5.66835 5.71261 5.75442 5.76040 6.30528 6.31794 6.36527 6.40978 6.41563 6.45909 6.51414 6.62382 6.66176 14.54701 49.86217 49.88324 49.91187 49.92325 49.93466 49.94149 49.95953 66.83633 66.84528 66.85701 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 -0.734955 0.522774 0.504298 0.327972 -0.769944 0.432115 -0.814591 0.545358 0.346744 0.336510 -0.739209 0.412737 -0.649538 0.295446 0.362168 -0.687226 0.413877 0.309769 -0.664357 0.325088 0.313217 0.985404 -0.483366 -0.442624 -0.447663 -0.00000 4.8742 0.8128 2.1936 5.4065 -86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145 -17.0398 16.3082 0.7316 6.8251 -4.8738 -2.9145 34.8362 -7.3797 25.5052 27.5764 27.8200 4.6659 -20.7770 -2.0729 -28.3580 25.4828 -1613.8813 -997.5313 -613.0651 93.7180 -36.3771 59.6002 -25.7272 -8.0725 28.2297 -324.5518 -369.4530 -224.1959 -20.4475 -29.7022 -12.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756481 RMSD=1.546e-09 Dipole=1.6438543,1.3061855,-0.3407865 Quadrupole=-5.7261592,-1.7837951,7.5099543,-9.4395899,-7.509574,2.406144 PG=C01 [X(B1F3H14O7)] 0 0.1926118601 1.911722028 1.4603390925 0 0.9074087656 1.3939698022 1.9858273959 0 0.5496567444 2.0656401585 0.5111419497 0 1.72865795 0.2582623761 3.5250246499 0 2.3117679528 -0.0796727054 -1.5515488673 0 1.6448886939 -0.5696180179 -2.089509364 0 -1.8844532048 0.4205563978 1.2883771925 0 -0.6397963791 1.3201629495 1.3889426056 0 3.1307305554 -0.081270894 -2.0627659031 0 -2.6658111202 0.98370842 1.2257384102 0 2.0149917881 0.5824614525 2.6612512228 0 2.0353637004 -0.2115291631 2.0658167584 0 1.8999352115 -1.4161591566 0.8557389366 0 0.9363107614 -1.5201363029 0.7853172437 0 2.1506408163 -0.9668964996 0.0211240619 0 1.1167487462 2.2863324895 -0.9008918757 0 1.5695152822 1.4551097412 -1.1820646144 0 0.3817207749 2.3986619803 -1.5180208654 0 0.2290173553 -1.3417708794 -2.7780546429 0 -0.4441226171 -0.9946221286 -2.1653502214 0 0.2632765788 -2.2904467706 -2.6012229909 0 -1.8667915422 -0.5868941168 0.2490196469 0 -0.9113084086 -1.5810522879 0.6037575739 0 -3.1281046796 -1.1922112284 0.0763488072 0 -1.4646187065 -0.0331784744 -1.0138727752 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; 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/ CONF30 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 51 805.4423832298 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) -0.0252708252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027200 0.000000 1.025742 1.659465 0.000000 3.058806 2.081684 3.706770 0.000000 4.186639 4.081284 3.458626 5.121115 0.000000 4.568105 4.583440 3.861024 5.675861 0.987003 0.000000 2.562683 3.037839 3.038961 4.252470 5.091530 4.984658 0.000000 1.023691 1.659989 1.655617 3.361555 4.395198 4.570633 1.539018 0.000000 5.001683 4.848773 4.230387 5.771005 0.965425 1.564265 6.052608 5.300489 0.000000 3.014437 3.676132 3.467053 5.012419 5.798310 5.655601 0.965186 2.060236 6.748951 0.000000 2.555424 1.530191 2.994995 0.966021 4.274831 4.902447 4.137229 3.034942 4.899158 4.912394 0.000000 2.875853 1.963748 3.132066 1.563349 3.630306 4.188966 4.045851 3.156061 4.273405 4.922943 0.992662 0.000000 3.788837 3.187324 3.750323 3.155647 2.784032 3.075088 4.228746 3.771207 3.437216 5.171296 2.695848 1.712823 0.000000 3.575807 3.151837 3.616969 3.361029 3.070466 3.109694 3.460645 3.303903 3.872646 4.408910 3.017217 2.135427 0.971773 0.000000 3.767182 3.313514 3.464036 3.735827 1.812851 2.206443 4.451173 3.858511 2.467287 5.334245 3.064177 2.182805 0.980445 1.537746 0.000000 2.563157 3.028743 1.537575 4.906754 2.729360 3.138184 4.157070 3.043399 3.318376 4.530689 4.049553 3.985540 4.172239 4.167141 3.535894 0.000000 3.014408 3.236922 2.068770 4.859471 1.744424 2.220058 4.370730 3.392543 2.360825 4.894663 3.966238 3.680140 3.536383 3.622655 2.766132 0.987414 0.000000 3.023822 3.682758 2.063155 5.641618 3.141393 3.276107 4.113917 3.264520 3.742174 4.337944 4.840710 4.731968 4.742633 4.579292 4.101832 0.966298 1.553710 0.000000 5.343269 5.535256 4.746796 6.673667 2.726730 1.753570 4.910033 5.020418 3.243522 5.460608 6.039737 5.291826 4.000244 3.637265 3.415929 4.180304 3.488074 3.949917 0.000000 4.690191 4.976373 4.185261 6.218606 2.967965 2.133155 4.000689 4.246118 3.691112 4.511006 5.641854 4.966272 3.846983 3.299727 3.393263 3.847056 3.320056 3.551821 0.974185 0.000000 5.844613 5.918688 5.361373 6.795158 3.191497 2.265382 5.204928 5.456507 3.659602 5.826258 6.246258 5.407721 3.923470 3.537656 3.491509 4.956455 4.213011 4.814052 0.965624 1.539338 0.000000 3.457097 3.825769 3.597759 4.936978 4.578174 4.219113 1.447595 2.538072 5.529488 2.014747 4.717467 4.320702 3.904359 3.002655 4.041794 4.298749 4.245702 4.134221 3.758382 2.831856 3.945018 0.000000 3.761894 3.750814 3.929550 4.345837 4.157849 3.848484 2.328552 3.017828 5.069297 3.169091 4.180587 3.563157 2.827326 1.857518 3.176820 4.618837 4.308355 4.691694 3.576905 2.868819 3.486372 1.423776 0.000000 4.751525 5.159439 4.932400 6.130692 5.786191 5.278260 2.369958 3.771817 6.706938 2.503885 6.023506 5.619709 5.093014 4.138797 5.283841 5.574410 5.537106 5.268326 4.409111 3.502573 4.458361 1.409658 2.311610 0.000000 3.556793 4.081846 3.284511 5.557296 3.814755 3.333736 2.383798 2.878435 4.713780 2.737294 5.098356 4.665423 4.090025 3.348521 3.874681 3.472226 3.383675 3.094670 2.773654 1.814301 3.255851 1.436399 2.306251 2.301983 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:1.0416,-1.8477,1.1735;1.6108,-1.9836,.3293;1.2881,-.937,1.5761;2.2199,-2.8254,-1.4745;1.9156,2.0722,-.0092;1.0531,2.5484,-.0685;-1.4156,-1.7507,.4521;.0585,-1.8084,.8907;2.604,2.7487,-.0302;-1.9647,-2.0692,1.1791;2.4697,-2.0644,-.9345;2.1377,-1.2651,-1.4207;1.4347,.1856,-1.9993;.4921,.0374,-1.815;1.6973,.8716,-1.3499;1.6856,.4294,2.1582;1.7895,1.063,1.4081;.949,.7714,2.6819;-.6231,3.0602,-.1273;-1.0457,2.2194,.1246;-.8819,3.2053,-1.0462;-1.8855,-.479,-.0555;-1.2757,-.2478,-1.3211;-3.2874,-.452,-.2009;-1.509,.6044,.8092; 0.7106327 0.5674440 0.4577239 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075648085532 -860.075648086 1 8.572821755372e+02 -3.650504615928e+03 1.127718564595e+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 7.7905 159.15 0.0206 0.000 50 52 0.10577 51 52 0.67050 51 53 0.10621 -859.789353024 2 Singlet-A 7.8519 157.90 0.0346 0.000 50 52 0.66440 50 53 -0.17070 3 Singlet-A 7.9267 156.41 0.0701 0.000 48 52 -0.14731 49 52 0.63743 49 53 0.19330 4 Singlet-A 8.0497 154.02 0.0257 0.000 48 52 0.64470 48 53 0.15368 49 52 0.15016 5 Singlet-A 8.1880 151.42 0.0889 0.000 46 52 0.15850 47 52 0.64929 6 Singlet-A 8.3045 149.30 0.0639 0.000 46 52 0.63965 46 54 0.15962 47 52 -0.14529 7 Singlet-A 8.6019 144.14 0.0057 0.000 50 52 0.18023 50 53 0.63999 51 53 0.13977 8 Singlet-A 8.6699 143.00 0.0014 0.000 50 53 -0.13248 51 52 -0.11101 51 53 0.66974 9 Singlet-A 8.7383 141.89 0.0242 0.000 51 52 -0.14051 51 54 0.58193 51 55 -0.32970 10 Singlet-A 8.7863 141.11 0.0269 0.000 45 52 0.15554 48 53 -0.12159 49 52 -0.22208 49 53 0.56218 49 54 -0.20039 11 Singlet-A 8.8215 140.55 0.0315 0.000 45 52 0.65721 45 53 -0.13706 49 53 -0.12642 12 Singlet-A 8.8598 139.94 0.0046 0.000 50 54 0.65791 50 55 -0.16893 13 Singlet-A 8.8919 139.44 0.0127 0.000 48 52 -0.14415 48 53 0.38094 49 53 0.13575 49 54 0.13567 51 54 0.22564 51 55 0.42962 14 Singlet-A 8.9093 139.16 0.0075 0.000 48 52 -0.11281 48 53 0.41954 49 53 0.14957 51 54 -0.26118 51 55 -0.40299 15 Singlet-A 8.9615 138.35 0.0012 0.000 50 54 0.19101 50 55 0.64922 16 Singlet-A 9.0057 137.67 0.0122 0.000 44 52 0.12552 48 53 -0.22115 49 53 0.16293 49 54 0.56406 49 55 0.12674 17 Singlet-A 9.0290 137.32 0.0048 0.000 44 52 0.60487 46 54 -0.11925 47 53 -0.15271 48 54 -0.19081 18 Singlet-A 9.0431 137.10 0.0132 0.000 44 52 0.23368 46 54 0.16604 46 55 -0.14776 47 54 -0.15968 48 53 0.11722 48 54 0.46107 49 53 -0.11648 49 55 -0.19969 50 55 0.10196 19 Singlet-A 9.0706 136.69 0.0048 0.000 44 52 0.17684 46 53 0.15319 47 52 -0.11298 47 53 0.60685 49 54 -0.10338 20 Singlet-A 9.1356 135.72 0.0225 0.000 46 52 0.11127 46 54 -0.25326 47 54 0.23507 47 55 -0.18011 48 54 0.36712 48 55 0.33778 49 55 0.16923 PT3540.100S Tue Apr 25 11:49:56 2023 -24.64629 -24.64390 -24.63908 -19.17255 -19.13652 -19.13464 -19.13395 -19.13235 -19.12599 -19.12130 -6.85565 -1.19768 -1.15546 -1.15171 -1.07728 -1.03176 -1.02600 -1.02079 -1.01353 -1.00967 -1.00349 -0.58028 -0.57330 -0.57132 -0.54870 -0.54234 -0.54134 -0.53782 -0.53373 -0.52381 -0.49910 -0.49382 -0.44298 -0.43815 -0.42636 -0.42023 -0.41437 -0.40719 -0.40419 -0.40108 -0.39011 -0.38700 -0.38219 -0.36948 -0.36161 -0.33958 -0.33663 -0.33210 -0.32949 -0.32687 -0.32142 -0.00573 0.01940 0.02560 0.02964 0.06183 0.06882 0.07337 0.09003 0.10098 0.11291 0.12523 0.12882 0.13792 0.14104 0.14317 0.14747 0.14926 0.16403 0.17005 0.17816 0.18060 0.18805 0.19240 0.19790 0.20945 0.21604 0.21900 0.22644 0.23191 0.23825 0.24363 0.25153 0.25323 0.25791 0.26748 0.26823 0.27361 0.28118 0.28574 0.29006 0.29184 0.30340 0.30734 0.31124 0.31308 0.31826 0.32577 0.33985 0.35013 0.35258 0.36855 0.37589 0.39032 0.40475 0.41813 0.42756 0.45795 0.47726 0.48483 0.49689 0.50247 0.51246 0.52054 0.52790 0.54165 0.54705 0.55279 0.56019 0.57518 0.58420 0.59882 0.60719 0.61120 0.62071 0.62678 0.65744 0.67408 0.69263 0.70557 0.77413 0.91858 0.94731 0.96289 0.96796 0.98104 0.98511 0.99384 1.00287 1.01204 1.01862 1.03173 1.04397 1.06377 1.07303 1.08163 1.09036 1.09683 1.10487 1.12169 1.12980 1.13348 1.14547 1.16601 1.19299 1.22183 1.25532 1.26200 1.26530 1.27962 1.30258 1.31340 1.33249 1.33931 1.34653 1.35239 1.36084 1.36819 1.37783 1.38482 1.39779 1.40616 1.41724 1.42067 1.44191 1.44756 1.46548 1.47290 1.48745 1.50996 1.51930 1.52159 1.55477 1.55903 1.57407 1.59276 1.59328 1.62929 1.63260 1.65645 1.67057 1.70144 1.70349 1.73487 1.74922 1.75588 1.80977 1.84386 1.85907 1.87390 1.99124 2.00413 2.01430 2.02073 2.04056 2.04445 2.06178 2.07880 2.14607 2.20613 2.23031 2.25091 2.26080 2.28637 2.32009 2.35082 2.37324 2.40280 2.42124 2.45845 2.48739 2.57922 2.60765 2.61670 2.63208 2.66918 2.70181 2.72076 2.74020 2.75021 2.76897 2.79206 2.82229 2.85142 2.88031 3.07242 3.09476 3.10279 3.11336 3.12374 3.13364 3.14167 3.15123 3.15398 3.16954 3.17765 3.20696 3.21893 3.27762 3.28653 3.30289 3.30961 3.31419 3.33153 3.35811 3.50415 3.52856 3.67469 3.69980 3.70731 3.72814 3.74215 3.78640 3.80381 3.80932 3.82201 3.83895 3.84678 3.84986 3.86739 3.87557 3.90716 3.91317 3.91810 3.92404 3.93443 3.95160 3.95773 3.96710 4.09298 4.22095 4.23139 4.36029 4.65280 4.66361 4.95976 4.99290 5.00505 5.03531 5.04118 5.05046 5.13700 5.28888 5.36651 5.38726 5.39839 5.45293 5.47321 5.55258 5.63403 5.64727 5.65407 5.66835 5.71261 5.75442 5.76040 6.30528 6.31794 6.36527 6.40978 6.41563 6.45909 6.51414 6.62382 6.66176 14.54701 49.86217 49.88324 49.91187 49.92325 49.93466 49.94149 49.95953 66.83633 66.84528 66.85701 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 -0.734955 0.522774 0.504298 0.327972 -0.769944 0.432115 -0.814591 0.545358 0.346744 0.336510 -0.739209 0.412737 -0.649538 0.295446 0.362168 -0.687226 0.413877 0.309769 -0.664357 0.325088 0.313217 0.985404 -0.483366 -0.442624 -0.447663 -0.00000 4.8742 0.8128 2.1936 5.4065 -86.6191 -53.2711 -68.8477 6.8251 -4.8738 -2.9145 -17.0398 16.3082 0.7316 6.8251 -4.8738 -2.9145 34.8362 -7.3797 25.5052 27.5764 27.8200 4.6659 -20.7770 -2.0729 -28.3580 25.4828 -1613.8813 -997.5313 -613.0651 93.7180 -36.3771 59.6002 -25.7272 -8.0725 28.2297 -324.5518 -369.4530 -224.1959 -20.4475 -29.7022 -12.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756481 RMSD=1.546e-09 PG=C01 [X(B1F3H14O7)] 0 0.1926118601 1.911722028 1.4603390925 0 0.9074087656 1.3939698022 1.9858273959 0 0.5496567444 2.0656401585 0.5111419497 0 1.72865795 0.2582623761 3.5250246499 0 2.3117679528 -0.0796727054 -1.5515488673 0 1.6448886939 -0.5696180179 -2.089509364 0 -1.8844532048 0.4205563978 1.2883771925 0 -0.6397963791 1.3201629495 1.3889426056 0 3.1307305554 -0.081270894 -2.0627659031 0 -2.6658111202 0.98370842 1.2257384102 0 2.0149917881 0.5824614525 2.6612512228 0 2.0353637004 -0.2115291631 2.0658167584 0 1.8999352115 -1.4161591566 0.8557389366 0 0.9363107614 -1.5201363029 0.7853172437 0 2.1506408163 -0.9668964996 0.0211240619 0 1.1167487462 2.2863324895 -0.9008918757 0 1.5695152822 1.4551097412 -1.1820646144 0 0.3817207749 2.3986619803 -1.5180208654 0 0.2290173553 -1.3417708794 -2.7780546429 0 -0.4441226171 -0.9946221286 -2.1653502214 0 0.2632765788 -2.2904467706 -2.6012229909 0 -1.8667915422 -0.5868941168 0.2490196469 0 -0.9113084086 -1.5810522879 0.6037575739 0 -3.1281046796 -1.1922112284 0.0763488072 0 -1.4646187065 -0.0331784744 -1.0138727752 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:.1926,1.9117,1.4603;.9074,1.394,1.9858;.5497,2.0656,.5111;1.7287,.2583,3.525;2.3118,-.0797,-1.5515;1.6449,-.5696,-2.0895;-1.8845,.4206,1.2884;-.6398,1.3202,1.3889;3.1307,-.0813,-2.0628;-2.6658,.9837,1.2257;2.015,.5825,2.6613;2.0354,-.2115,2.0658;1.8999,-1.4162,.8557;.9363,-1.5201,.7853;2.1506,-.9669,.0211;1.1167,2.2863,-.9009;1.5695,1.4551,-1.1821;.3817,2.3987,-1.518;.229,-1.3418,-2.7781;-.4441,-.9946,-2.1654;.2633,-2.2904,-2.6012;-1.8668,-.5869,.249;-.9113,-1.5811,.6038;-3.1281,-1.1922,.0763;-1.4646,-.0332,-1.0139; 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/ CONF30 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 51 805.4423832298 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) -0.0252708252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027200 0.000000 1.025742 1.659465 0.000000 3.058806 2.081684 3.706770 0.000000 4.186639 4.081284 3.458626 5.121115 0.000000 4.568105 4.583440 3.861024 5.675861 0.987003 0.000000 2.562683 3.037839 3.038961 4.252470 5.091530 4.984658 0.000000 1.023691 1.659989 1.655617 3.361555 4.395198 4.570633 1.539018 0.000000 5.001683 4.848773 4.230387 5.771005 0.965425 1.564265 6.052608 5.300489 0.000000 3.014437 3.676132 3.467053 5.012419 5.798310 5.655601 0.965186 2.060236 6.748951 0.000000 2.555424 1.530191 2.994995 0.966021 4.274831 4.902447 4.137229 3.034942 4.899158 4.912394 0.000000 2.875853 1.963748 3.132066 1.563349 3.630306 4.188966 4.045851 3.156061 4.273405 4.922943 0.992662 0.000000 3.788837 3.187324 3.750323 3.155647 2.784032 3.075088 4.228746 3.771207 3.437216 5.171296 2.695848 1.712823 0.000000 3.575807 3.151837 3.616969 3.361029 3.070466 3.109694 3.460645 3.303903 3.872646 4.408910 3.017217 2.135427 0.971773 0.000000 3.767182 3.313514 3.464036 3.735827 1.812851 2.206443 4.451173 3.858511 2.467287 5.334245 3.064177 2.182805 0.980445 1.537746 0.000000 2.563157 3.028743 1.537575 4.906754 2.729360 3.138184 4.157070 3.043399 3.318376 4.530689 4.049553 3.985540 4.172239 4.167141 3.535894 0.000000 3.014408 3.236922 2.068770 4.859471 1.744424 2.220058 4.370730 3.392543 2.360825 4.894663 3.966238 3.680140 3.536383 3.622655 2.766132 0.987414 0.000000 3.023822 3.682758 2.063155 5.641618 3.141393 3.276107 4.113917 3.264520 3.742174 4.337944 4.840710 4.731968 4.742633 4.579292 4.101832 0.966298 1.553710 0.000000 5.343269 5.535256 4.746796 6.673667 2.726730 1.753570 4.910033 5.020418 3.243522 5.460608 6.039737 5.291826 4.000244 3.637265 3.415929 4.180304 3.488074 3.949917 0.000000 4.690191 4.976373 4.185261 6.218606 2.967965 2.133155 4.000689 4.246118 3.691112 4.511006 5.641854 4.966272 3.846983 3.299727 3.393263 3.847056 3.320056 3.551821 0.974185 0.000000 5.844613 5.918688 5.361373 6.795158 3.191497 2.265382 5.204928 5.456507 3.659602 5.826258 6.246258 5.407721 3.923470 3.537656 3.491509 4.956455 4.213011 4.814052 0.965624 1.539338 0.000000 3.457097 3.825769 3.597759 4.936978 4.578174 4.219113 1.447595 2.538072 5.529488 2.014747 4.717467 4.320702 3.904359 3.002655 4.041794 4.298749 4.245702 4.134221 3.758382 2.831856 3.945018 0.000000 3.761894 3.750814 3.929550 4.345837 4.157849 3.848484 2.328552 3.017828 5.069297 3.169091 4.180587 3.563157 2.827326 1.857518 3.176820 4.618837 4.308355 4.691694 3.576905 2.868819 3.486372 1.423776 0.000000 4.751525 5.159439 4.932400 6.130692 5.786191 5.278260 2.369958 3.771817 6.706938 2.503885 6.023506 5.619709 5.093014 4.138797 5.283841 5.574410 5.537106 5.268326 4.409111 3.502573 4.458361 1.409658 2.311610 0.000000 3.556793 4.081846 3.284511 5.557296 3.814755 3.333736 2.383798 2.878435 4.713780 2.737294 5.098356 4.665423 4.090025 3.348521 3.874681 3.472226 3.383675 3.094670 2.773654 1.814301 3.255851 1.436399 2.306251 2.301983 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:1.0416,-1.8477,1.1735;1.6108,-1.9836,.3293;1.2881,-.937,1.5761;2.2199,-2.8254,-1.4745;1.9156,2.0722,-.0092;1.0531,2.5484,-.0685;-1.4156,-1.7507,.4521;.0585,-1.8084,.8907;2.604,2.7487,-.0302;-1.9647,-2.0692,1.1791;2.4697,-2.0644,-.9345;2.1377,-1.2651,-1.4207;1.4347,.1856,-1.9993;.4921,.0374,-1.815;1.6973,.8716,-1.3499;1.6856,.4294,2.1582;1.7895,1.063,1.4081;.949,.7714,2.6819;-.6231,3.0602,-.1273;-1.0457,2.2194,.1246;-.8819,3.2053,-1.0462;-1.8855,-.479,-.0555;-1.2757,-.2478,-1.3211;-3.2874,-.452,-.2009;-1.509,.6044,.8092; 0.7106327 0.5674440 0.4577239 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= 4.42D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081113450354 -860.115923359415 -0.034809909061 -860.116081084728 -0.000157725313 -860.116233784398 -0.000152699670 -860.116241744386 -0.000007959988 -860.116242591834 -0.000000847448 -860.116242609211 -0.000000017377 -860.116242617188 -0.000000007977 -860.116242617232 -0.000000000043 -860.116242617 9 8.571655415090e+02 -3.650779096962e+03 1.128069085124e+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. PT1486.900S Tue Apr 25 11:53:02 2023 -24.64440 -24.64196 -24.63717 -19.17191 -19.13629 -19.13436 -19.13358 -19.13200 -19.12412 -19.12108 -6.84542 -1.19394 -1.15252 -1.14866 -1.07616 -1.03075 -1.02488 -1.01956 -1.01192 -1.00752 -1.00235 -0.57740 -0.57149 -0.57018 -0.54742 -0.54108 -0.54007 -0.53642 -0.53184 -0.52127 -0.49621 -0.49096 -0.44208 -0.43777 -0.42553 -0.41939 -0.41334 -0.40700 -0.40399 -0.40098 -0.38930 -0.38626 -0.38201 -0.36868 -0.36055 -0.33973 -0.33683 -0.33221 -0.32956 -0.32628 -0.32155 -0.00630 0.01856 0.02500 0.02902 0.06012 0.06658 0.07140 0.08815 0.09885 0.11079 0.12296 0.12698 0.13439 0.13743 0.14178 0.14451 0.14663 0.16061 0.16705 0.17531 0.17826 0.18498 0.18861 0.19136 0.20418 0.20948 0.21603 0.22157 0.22891 0.23297 0.23500 0.23970 0.24777 0.25209 0.25527 0.25808 0.26413 0.26862 0.27672 0.28033 0.28600 0.29606 0.29908 0.30193 0.30758 0.31133 0.31775 0.32533 0.33755 0.34137 0.35838 0.36541 0.38638 0.38953 0.39815 0.40903 0.42874 0.44220 0.44838 0.45183 0.46423 0.47112 0.48569 0.49210 0.49999 0.51176 0.51654 0.52840 0.53346 0.53836 0.54758 0.55006 0.55815 0.56587 0.57480 0.57922 0.59373 0.59466 0.61215 0.62866 0.63627 0.63755 0.65000 0.65728 0.66588 0.67986 0.68946 0.70065 0.71169 0.72201 0.72856 0.73279 0.74934 0.76694 0.79546 0.80008 0.80947 0.81923 0.83968 0.84559 0.85494 0.87073 0.87519 0.88015 0.89836 0.90511 0.91158 0.92259 0.93215 0.93716 0.95128 0.95482 0.97227 0.98243 0.98513 1.00013 1.00409 1.00676 1.01128 1.02271 1.03432 1.03789 1.04081 1.05027 1.05908 1.07011 1.07564 1.08926 1.09958 1.11090 1.11853 1.12352 1.12969 1.13314 1.14085 1.15430 1.16167 1.17205 1.17760 1.18602 1.19551 1.20387 1.21148 1.22678 1.24617 1.25065 1.26002 1.27412 1.28849 1.28940 1.31095 1.31880 1.32501 1.33364 1.34032 1.35384 1.35595 1.36054 1.36403 1.37822 1.38567 1.39662 1.39812 1.41524 1.43826 1.44080 1.44661 1.45598 1.46815 1.47397 1.49050 1.50095 1.51214 1.52615 1.53840 1.55115 1.56314 1.56435 1.57408 1.58156 1.60260 1.60916 1.62572 1.64280 1.65017 1.65454 1.67261 1.68176 1.69452 1.70277 1.71905 1.74352 1.75369 1.75702 1.77823 1.80524 1.81365 1.82814 1.84159 1.86890 1.88738 1.92431 1.93121 1.94482 1.96752 2.02786 2.04545 2.05348 2.05664 2.12143 2.19160 2.21694 2.23274 2.25092 2.25914 2.27965 2.30468 2.31334 2.33265 2.36511 2.37151 2.38864 2.52350 2.57608 2.59339 2.67931 2.68655 2.69158 2.73134 2.74759 2.76839 2.78010 2.78727 2.81502 2.83059 2.84081 2.84639 2.89721 2.92850 2.94788 2.98532 2.99958 3.00338 3.03488 3.11468 3.15042 3.15812 3.17702 3.18600 3.20427 3.22965 3.23486 3.25665 3.29037 3.29714 3.30394 3.31390 3.33387 3.34001 3.36143 3.37907 3.40688 3.41453 3.41764 3.44788 3.45498 3.47323 3.48090 3.48707 3.49759 3.51687 3.51874 3.53165 3.55602 3.57257 3.58339 3.60205 3.63523 3.66817 3.74154 3.77391 3.82314 3.84185 3.86034 3.88425 3.94418 3.94518 4.01959 4.03015 4.03499 4.05721 4.07120 4.08929 4.10006 4.10888 4.13248 4.15271 4.18880 4.19914 4.21432 4.22611 4.26739 4.31514 4.32051 4.33323 4.34966 4.36495 4.38506 4.45482 4.62298 4.62863 4.63840 4.64085 4.64987 4.66095 4.67165 4.68500 4.68931 4.69118 4.71466 4.71998 4.74321 4.76582 4.78540 4.80171 4.83985 4.85200 4.87389 4.88331 4.88745 4.90179 4.91197 4.92352 4.92889 4.95028 4.97576 5.00048 5.02532 5.03870 5.04806 5.06303 5.07132 5.07945 5.11273 5.12217 5.13403 5.15881 5.16824 5.18759 5.19076 5.21151 5.23814 5.26649 5.27769 5.28792 5.29426 5.29933 5.31269 5.32381 5.33863 5.34674 5.36599 5.37800 5.38596 5.40536 5.41804 5.44269 5.44510 5.46865 5.47023 5.47270 5.48525 5.50348 5.53613 5.55133 5.56171 5.58102 5.58948 5.59132 5.59608 5.60523 5.62513 5.63059 5.64787 5.68130 5.69486 5.72572 5.73246 5.75806 5.78263 5.79734 5.83912 5.84797 5.86530 5.89914 5.93982 5.94834 5.96219 6.11713 6.39087 6.46491 6.47846 6.50121 6.52061 6.58309 6.64998 6.65441 6.65700 6.65876 6.69161 6.71110 6.73256 6.73751 6.75391 6.76736 6.80224 6.86978 6.87769 6.92676 6.93452 6.94035 6.95535 6.98378 6.99848 7.00768 7.02175 7.02819 7.04040 7.08115 7.08573 7.10097 7.13439 7.14688 7.16806 7.22098 7.33696 7.36939 7.38797 7.43519 7.44831 7.65628 8.04663 8.06824 14.37227 14.38060 14.38302 14.39104 14.39545 14.40523 14.41267 14.41728 14.42167 14.42413 14.43248 14.43665 14.45140 14.45541 14.46125 14.46271 14.47756 14.49277 14.49622 14.51565 14.54822 14.65728 14.66473 14.67206 14.67770 14.68303 14.70283 14.86388 14.87048 14.97339 15.03800 15.04887 15.05205 15.07551 15.08753 15.99666 19.34379 19.34834 19.35560 19.36336 19.38113 19.38848 19.40511 19.43286 19.44934 19.47467 19.54288 19.56325 19.56758 19.63720 19.66666 49.99840 50.02647 50.02780 50.05012 50.06022 50.08048 50.16502 66.98633 67.06225 67.08024 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 -0.927815 0.610780 0.629356 0.295065 -0.780571 0.486726 -1.038409 0.714777 0.305025 0.299643 -0.829120 0.515175 -0.811390 0.377266 0.421749 -0.773655 0.489119 0.284279 -0.720180 0.387942 0.291175 1.291619 -0.545193 -0.561722 -0.411639 -0.00000 5.1366 0.7339 2.2657 5.6618 -85.4334 -52.7840 -68.0742 6.4781 -4.6759 -2.8968 -16.6695 15.9799 0.6896 6.4781 -4.6759 -2.8968 37.8520 -6.4827 25.2371 27.7983 26.5540 4.8941 -19.5242 -2.3304 -27.1754 24.6187 -1599.1012 -986.5025 -606.0018 90.3380 -34.9852 56.1914 -24.7498 -7.2366 26.7306 -322.7076 -365.0956 -224.0891 -20.4506 -29.2078 -12.6195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF30water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162426 RMSD=6.720e-09 Dipole=1.7247567,1.3755643,-0.3081688 Quadrupole=-5.7004122,-1.6679857,7.368398,-9.1605687,-7.2638341,2.4414571 PG=C01 [X(B1F3H14O7)] 0 0.1926118601 1.911722028 1.4603390925 0 0.9074087656 1.3939698022 1.9858273959 0 0.5496567444 2.0656401585 0.5111419497 0 1.72865795 0.2582623761 3.5250246499 0 2.3117679528 -0.0796727054 -1.5515488673 0 1.6448886939 -0.5696180179 -2.089509364 0 -1.8844532048 0.4205563978 1.2883771925 0 -0.6397963791 1.3201629495 1.3889426056 0 3.1307305554 -0.081270894 -2.0627659031 0 -2.6658111202 0.98370842 1.2257384102 0 2.0149917881 0.5824614525 2.6612512228 0 2.0353637004 -0.2115291631 2.0658167584 0 1.8999352115 -1.4161591566 0.8557389366 0 0.9363107614 -1.5201363029 0.7853172437 0 2.1506408163 -0.9668964996 0.0211240619 0 1.1167487462 2.2863324895 -0.9008918757 0 1.5695152822 1.4551097412 -1.1820646144 0 0.3817207749 2.3986619803 -1.5180208654 0 0.2290173553 -1.3417708794 -2.7780546429 0 -0.4441226171 -0.9946221286 -2.1653502214 0 0.2632765788 -2.2904467706 -2.6012229909 0 -1.8667915422 -0.5868941168 0.2490196469 0 -0.9113084086 -1.5810522879 0.6037575739 0 -3.1281046796 -1.1922112284 0.0763488072 0 -1.4646187065 -0.0331784744 -1.0138727752