Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF44 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:.5408,1.5959,1.3178;1.4307,1.1071,1.5167;.6059,1.9711,.3467;2.6693,-.3307,1.0307;1.7398,.3156,-2.2805;1.9438,-.3317,-1.5732;-1.3099,-.1818,1.1372;-.1957,.8955,1.2976;1.0045,-.0762,-2.7627;-1.8477,-.1709,1.9379;2.7022,.3613,1.7352;3.4244,.9462,1.4807;.1709,-2.5759,.867;-.3691,-1.7848,1.0506;-.3151,-3.0352,.1746;.6959,2.4246,-1.0417;1.0792,1.6501,-1.5355;-.2118,2.5018,-1.3585;2.3143,-1.4225,-.2314;2.9862,-2.0932,-.3918;1.5251,-1.9036,.1275;-2.1241,-.0551,-.0839;-1.3045,-.3676,-1.1717;-3.2049,-.9416,-.0414;-2.6093,1.253,-.2336; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071863/Gau-21571.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071863/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF44 #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/ CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 14 22 12 14 15 21 17 18 20 21 23 24 25 1.0346 1.0431 1.0165 1.4902 1.4633 0.9881 1.7061 0.9803 0.9626 1.665 1.7685 1.5582 0.9646 1.8607 1.4731 0.9635 0.9753 0.9626 1.6831 0.9953 0.9645 0.9629 0.9915 1.3975 1.3985 1.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 14 22 14 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 107.1738 107.5463 105.9357 104.5698 106.7941 104.316 107.7818 103.8228 114.9022 109.2891 112.2651 108.3607 102.5611 107.2771 105.1771 104.0571 101.7804 106.3049 104.6706 106.1745 105.1759 102.1296 115.0741 102.026 116.7106 114.0256 106.1279 107.567 110.3283 111.0866 109.5803 109.167 109.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 13 2 3 4 6 8 14 17 21 2 3 4 6 8 14 17 21 11 16 19 19 7 13 16 19 11 16 19 19 7 13 16 19 5 6 3 1 5 4 2 1 5 6 3 1 5 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2617 170.3042 177.0643 175.4977 176.1928 176.8356 173.9806 181.2097 178.627 184.7262 181.4895 181.6837 188.2742 180.0757 177.1895 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 8 8 10 10 22 22 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 15 21 15 21 15 21 6 20 21 6 20 21 23 24 25 23 24 25 23 24 25 4 6 20 4 6 20 104.3872 -12.1383 -129.3506 -142.4234 101.051 -16.1612 -60.4989 49.5707 52.1023 162.1718 44.0667 154.5349 -69.6945 40.7737 -5.0419 -116.3477 105.0994 -6.2064 -141.3938 92.5965 -32.73 -31.3837 -157.3933 77.2802 -138.9128 -30.4814 105.5006 -146.0681 -17.7861 90.6453 50.9692 179.3638 -65.8547 -59.4765 68.9181 -176.3003 68.8711 -171.6467 -50.5467 -167.4948 -48.0125 73.0874 -46.699 72.7832 -166.1168 54.4677 -52.7443 174.5821 162.9894 55.7774 -76.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 808.6222770106 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 48 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00199 0.00251 0.00426 0.00446 0.00546 0.00784 0.00823 0.01041 0.01166 0.01530 0.01636 0.02079 0.02262 0.02522 0.02966 0.03108 0.03508 0.03629 0.03894 0.04081 0.04252 0.04504 0.05234 0.05309 0.05595 0.05910 0.05977 0.06461 0.06663 0.06737 0.06990 0.07173 0.07396 0.07779 0.08246 0.08428 0.08673 0.08933 0.09207 0.09335 0.09695 0.09929 0.10048 0.11161 0.11669 0.12231 0.20304 0.25090 0.26314 0.30227 0.36383 0.39345 0.40192 0.42705 0.44703 0.45482 0.46596 0.47487 0.48517 0.49917 0.51057 0.53040 0.54497 0.54598 0.54837 0.54925 0.55905 0.57105 -4.40283473e-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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.94510 1.94333 1.91773 2.87808 2.90870 1.86690 3.27862 1.85211 1.83546 3.34015 3.44876 3.00372 1.82476 3.42514 2.76255 1.82559 1.85378 1.82429 3.27887 1.86834 1.83524 1.82423 1.86975 2.69034 2.66166 2.69384 1.89002 1.90665 1.82096 1.81115 1.89350 1.63454 1.87916 1.70947 2.03990 1.91232 1.94381 1.96390 1.80025 1.92444 1.84950 1.83091 1.83235 1.91376 1.75267 1.71048 1.80916 1.86100 2.07079 1.75736 2.09983 1.76024 1.85541 1.89259 1.93814 1.94271 1.91007 1.88091 1.89838 3.12090 3.08422 2.95190 3.04208 3.05496 3.06810 3.05428 2.98560 3.14164 2.97518 3.29569 3.00646 3.22627 3.14308 3.31983 3.14452 1.84547 -0.15392 -2.24326 -2.44208 1.84171 -0.24763 -1.04673 0.91811 0.91971 2.88455 0.82604 2.65310 -1.17206 0.65500 -0.45332 -2.18311 1.37030 -0.35949 -1.81623 2.00007 -0.00873 -0.13518 -2.60207 1.67231 -2.64035 -0.62644 1.69534 -2.57392 -0.49517 1.51875 0.66735 -3.13573 -1.13236 -1.32881 1.15129 -3.12853 1.52721 -2.65676 -0.53893 -2.58629 -0.48707 1.63076 -0.43117 1.66805 -2.49730 1.10247 -0.78181 -3.00963 3.05081 1.16654 -1.06128 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00015 -0.00003 -0.00002 0.00028 -0.00000 -0.00001 0.00010 0.00001 0.00002 0.00001 -0.00020 0.00005 -0.00000 0.00002 -0.00000 -0.00009 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00013 -0.00006 -0.00007 0.00004 -0.00016 0.00010 0.00001 -0.00015 0.00009 0.00002 -0.00004 0.00005 -0.00024 -0.00014 -0.00000 -0.00001 -0.00020 0.00005 0.00013 -0.00004 -0.00001 0.00053 -0.00017 -0.00016 -0.00017 -0.00014 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00008 0.00010 -0.00001 -0.00013 -0.00000 0.00029 -0.00006 0.00006 0.00005 -0.00006 0.00008 0.00015 0.00003 -0.00007 0.00011 0.00009 -0.00035 -0.00032 -0.00032 -0.00025 -0.00022 -0.00022 0.00047 0.00031 0.00045 0.00029 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00005 0.00008 0.00021 0.00003 0.00009 0.00030 0.00012 0.00019 0.00012 0.00012 0.00014 0.00014 0.00021 0.00021 -0.00045 -0.00021 -0.00034 -0.00017 0.00007 -0.00007 0.00009 0.00012 0.00009 0.00015 0.00018 0.00015 0.00019 0.00022 0.00019 0.00012 -0.00038 -0.00010 0.00001 -0.00049 -0.00021 -0.00005 0.00003 -0.00003 0.00020 -0.00011 -0.00002 0.00010 0.00001 0.00000 -0.00006 -0.00005 0.00020 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00022 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00005 -0.00005 -0.00001 0.00002 -0.00008 -0.00005 -0.00004 0.00001 -0.00000 -0.00000 0.00008 0.00006 0.00002 0.00000 0.00000 0.00004 0.00014 0.00016 0.00004 0.00002 0.00001 0.00011 -0.00003 -0.00004 -0.00009 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00005 -0.00008 0.00002 -0.00012 0.00004 0.00002 0.00003 0.00003 0.00009 0.00001 0.00008 0.00000 -0.00016 0.00003 0.00006 0.00000 -0.00006 -0.00003 -0.00009 0.00018 0.00022 0.00007 0.00010 -0.00007 -0.00002 -0.00000 0.00005 0.00011 0.00005 0.00007 0.00001 0.00003 -0.00009 -0.00002 -0.00004 -0.00015 -0.00009 -0.00035 -0.00019 -0.00029 -0.00013 -0.00034 -0.00018 -0.00005 0.00003 0.00005 -0.00011 -0.00003 -0.00001 0.00007 0.00008 0.00008 0.00001 0.00002 0.00001 0.00006 0.00007 0.00007 0.00004 0.00004 0.00010 0.00015 0.00015 0.00021 -0.00008 0.00003 -0.00002 0.00034 -0.00014 -0.00004 0.00038 0.00001 -0.00001 0.00004 -0.00005 0.00022 0.00001 -0.00021 0.00003 -0.00000 0.00002 -0.00000 -0.00031 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00011 -0.00011 -0.00012 0.00003 -0.00014 0.00002 -0.00003 -0.00019 0.00010 0.00002 -0.00004 0.00013 -0.00017 -0.00012 -0.00000 -0.00001 -0.00015 0.00020 0.00029 -0.00000 0.00001 0.00054 -0.00006 -0.00020 -0.00020 -0.00023 0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00015 -0.00001 -0.00008 -0.00009 0.00031 -0.00017 0.00010 0.00007 -0.00003 0.00010 0.00023 0.00004 0.00001 0.00011 -0.00007 -0.00032 -0.00026 -0.00032 -0.00031 -0.00025 -0.00031 0.00065 0.00053 0.00052 0.00040 -0.00009 -0.00004 0.00002 0.00007 0.00011 0.00009 0.00012 0.00009 0.00023 -0.00006 0.00007 0.00026 -0.00003 0.00010 -0.00024 -0.00007 -0.00015 0.00001 -0.00013 0.00003 -0.00050 -0.00017 -0.00029 -0.00029 0.00004 -0.00008 0.00016 0.00020 0.00017 0.00016 0.00020 0.00017 0.00025 0.00029 0.00026 0.00016 -0.00033 -0.00000 0.00016 -0.00033 -0.00000 1.94501 1.94336 1.91771 2.87843 2.90856 1.86686 3.27900 1.85211 1.83545 3.34019 3.44872 3.00394 1.82476 3.42493 2.76258 1.82559 1.85380 1.82429 3.27856 1.86833 1.83526 1.82422 1.86977 2.69031 2.66165 2.69389 1.89013 1.90654 1.82085 1.81118 1.89336 1.63456 1.87913 1.70928 2.04000 1.91234 1.94376 1.96403 1.80007 1.92432 1.84950 1.83090 1.83220 1.91395 1.75296 1.71048 1.80917 1.86153 2.07073 1.75716 2.09963 1.76001 1.85547 1.89261 1.93814 1.94269 1.91009 1.88091 1.89836 3.12094 3.08438 2.95189 3.04200 3.05488 3.06841 3.05411 2.98569 3.14172 2.97514 3.29579 3.00670 3.22631 3.14309 3.31994 3.14445 1.84516 -0.15418 -2.24358 -2.44239 1.84146 -0.24794 -1.04608 0.91864 0.92022 2.88494 0.82595 2.65307 -1.17205 0.65507 -0.45320 -2.18302 1.37043 -0.35940 -1.81599 2.00001 -0.00866 -0.13492 -2.60210 1.67241 -2.64059 -0.62651 1.69519 -2.57391 -0.49530 1.51878 0.66685 -3.13591 -1.13265 -1.32910 1.15133 -3.12860 1.52737 -2.65656 -0.53876 -2.58613 -0.48687 1.63093 -0.43092 1.66834 -2.49705 1.10263 -0.78214 -3.00963 3.05098 1.16621 -1.06128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001663 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.201423e-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 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 14 22 12 14 15 21 17 18 20 21 23 24 25 1.0293 1.0284 1.0148 1.523 1.5392 0.9879 1.735 0.9801 0.9713 1.7675 1.825 1.5895 0.9656 1.8125 1.4619 0.9661 0.981 0.9654 1.7351 0.9887 0.9712 0.9653 0.9894 1.4237 1.4085 1.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 14 22 14 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 108.2901 109.2433 104.3336 103.7711 108.4894 93.6521 107.6681 97.9452 116.8779 109.568 111.372 112.5231 103.1467 110.2624 105.9685 104.9032 104.986 109.6503 100.4208 98.003 103.6572 106.6272 118.6475 100.6891 120.3115 100.8541 106.307 108.4376 111.047 111.3091 109.4388 107.7685 108.7691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 2 3 4 6 8 14 17 21 2 3 4 6 8 14 17 11 16 19 19 7 13 16 19 11 16 19 19 7 13 16 5 6 3 1 5 4 2 1 5 6 3 1 5 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7129 169.1317 174.2984 175.0366 175.7893 174.9974 171.0622 180.0028 170.465 188.8291 172.2577 184.8516 180.0854 190.2121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 8 8 10 10 22 22 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 15 21 15 21 15 21 6 20 21 6 20 21 23 24 25 23 24 25 23 24 25 4 6 20 4 6 105.7379 -8.8189 -128.5291 -139.9211 105.5221 -14.188 -59.9734 52.6037 52.6953 165.2724 47.3288 152.0116 -67.1543 37.5285 -25.9731 -125.0829 78.5125 -20.5973 -104.0621 114.5957 -0.5001 -7.7455 -149.0877 95.8165 -151.2811 -35.8921 97.1361 -147.4749 -28.3711 87.0178 38.2364 -179.6644 -64.8797 -76.1352 65.964 -179.2513 87.5025 -152.2211 -30.8785 -148.1833 -27.9069 93.4357 -24.704 95.5724 -143.085 63.1668 -44.7941 -172.4389 174.7988 66.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260568327 PCM SMD-Coulomb. 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0.8462787 0.5140690 0.4612655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 3.31809509e+00 9.78561491e-01 2.81063926e-02 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 0.000860049 0.000745086 0.000895385 -0.002120679 0.001655556 -0.000424498 -0.000140187 -0.000917955 0.002557459 -0.000107014 -0.001126080 -0.001382153 0.002080827 0.001890154 -0.001441234 0.000793643 -0.002265846 0.002381415 0.002164741 -0.001598029 0.001246853 -0.000798710 -0.000852276 -0.000619472 -0.002431680 -0.001258699 -0.002062455 -0.001301939 -0.000049545 -0.000081994 0.000881264 -0.000964739 0.002149627 0.002693922 0.001790823 0.000128541 0.001756333 -0.001723561 0.001676196 -0.002794643 0.004774699 0.000524718 -0.001535256 -0.002477271 -0.002124598 0.001162057 0.002035135 -0.001367831 0.000142849 0.000131885 -0.000095439 -0.002099554 0.000829987 -0.000858520 -0.000143502 0.001608543 -0.000430910 0.001982917 -0.001740384 -0.000685468 0.000008759 -0.000360822 0.000421046 0.005395913 -0.000855568 0.007393742 0.006734345 -0.001958433 -0.007770546 -0.009693000 -0.006881328 0.000694722 -0.003491455 0.009568666 -0.000724587 0.009693000 0.002826090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076553611340 -860.076553803853 -0.000000192513 -860.076553802911 0.000000000942 -860.076553806806 -0.000000003894 -860.076553806830 -0.000000000025 -860.076553807 5 8.572838764079e+02 -3.668138756987e+03 1.136199517849e+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) PT22204.300S Tue Apr 25 08:19:13 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 -0.723747 0.523413 0.522075 0.434327 -0.678059 0.400312 -0.837168 0.480869 0.298648 0.328321 -0.733263 0.327262 -0.691755 0.382856 0.306915 -0.726257 0.436321 0.317803 -0.780729 0.349335 0.453127 0.967979 -0.452589 -0.443483 -0.462513 -0.00000 -24.64518 -24.64128 -24.64057 -19.17644 -19.13774 -19.13314 -19.13303 -19.13185 -19.12794 -19.12071 -6.85709 -1.19740 -1.15485 -1.15170 -1.08130 -1.03135 -1.02545 -1.02345 -1.01303 -1.00844 -1.00265 -0.57988 -0.57800 -0.56707 -0.55110 -0.54041 -0.53683 -0.53591 -0.53258 -0.52137 -0.49995 -0.49664 -0.44568 -0.43688 -0.42396 -0.42255 -0.41688 -0.40981 -0.40725 -0.40011 -0.39309 -0.38626 -0.37960 -0.36930 -0.36201 -0.34067 -0.33686 -0.33104 -0.33056 -0.32593 -0.31994 -0.00492 0.02276 0.02705 0.03152 0.05415 0.06784 0.08043 0.09385 0.11129 0.11277 0.11707 0.12994 0.13603 0.14075 0.14790 0.15479 0.15577 0.16876 0.16992 0.17937 0.18890 0.19181 0.19407 0.20062 0.20926 0.21487 0.22715 0.23347 0.24083 0.24299 0.24574 0.25276 0.25559 0.26398 0.26992 0.27132 0.27724 0.27992 0.28435 0.29326 0.29638 0.29986 0.30313 0.31074 0.31384 0.32321 0.32648 0.33860 0.34237 0.36290 0.37948 0.39515 0.39873 0.41393 0.43894 0.44236 0.45691 0.47379 0.47987 0.49189 0.50437 0.50876 0.51613 0.52726 0.54281 0.55325 0.55457 0.56244 0.56832 0.58290 0.58992 0.60884 0.62124 0.63163 0.65116 0.65825 0.67024 0.68332 0.69210 0.78209 0.92880 0.94855 0.95094 0.97166 0.97998 0.98664 0.99418 1.00811 1.01301 1.02854 1.03530 1.04003 1.05457 1.06793 1.09160 1.09520 1.09896 1.11356 1.12120 1.14183 1.15315 1.16848 1.17798 1.20311 1.22191 1.24184 1.26661 1.28690 1.29164 1.30984 1.31416 1.33005 1.33914 1.35278 1.35726 1.36912 1.37847 1.38614 1.39374 1.40170 1.40775 1.42684 1.43504 1.43894 1.45287 1.45886 1.47882 1.48863 1.49321 1.52089 1.52663 1.53313 1.54101 1.56335 1.57409 1.61522 1.62371 1.64403 1.65525 1.66773 1.68890 1.70124 1.71583 1.74717 1.76652 1.79400 1.83445 1.85775 1.88162 1.99404 2.00414 2.03470 2.04113 2.04816 2.06678 2.09884 2.12639 2.12907 2.21648 2.22503 2.24430 2.26471 2.30815 2.30963 2.35523 2.39283 2.41084 2.43493 2.48333 2.50148 2.57738 2.61407 2.63109 2.68651 2.69789 2.70482 2.72330 2.74177 2.76320 2.78276 2.81463 2.82925 2.87781 2.89475 3.06908 3.09170 3.09679 3.10647 3.11776 3.12971 3.14437 3.15081 3.15568 3.16709 3.17626 3.18341 3.20572 3.26668 3.30631 3.31288 3.31895 3.32532 3.33272 3.35314 3.50171 3.52119 3.65486 3.69066 3.71583 3.72090 3.73773 3.78704 3.80319 3.80805 3.82537 3.83562 3.84356 3.86097 3.87971 3.88979 3.90773 3.91475 3.92545 3.92814 3.93892 3.94648 3.96346 3.96860 4.09571 4.22551 4.23667 4.35777 4.65015 4.65741 4.96296 5.00017 5.01440 5.03923 5.04856 5.08684 5.18653 5.31453 5.38115 5.40534 5.41864 5.43635 5.47958 5.55945 5.63884 5.65205 5.66979 5.68718 5.69917 5.70658 5.75903 6.30876 6.32261 6.33817 6.39021 6.42986 6.44889 6.46355 6.59496 6.64312 14.54289 49.86042 49.89836 49.91498 49.91709 49.93490 49.94835 49.97080 66.82843 66.84684 66.85309 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 -0.691745 0.537949 0.485181 0.415381 -0.671061 0.375932 -0.909220 0.497491 0.292878 0.350337 -0.733427 0.334352 -0.725121 0.422552 0.311305 -0.685559 0.380884 0.320993 -0.747544 0.351266 0.425724 1.090444 -0.502855 -0.438031 -0.488106 -0.00000 3.58898566e+00 9.53279999e-01 -8.96695485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1223 2.4230 -2.2792 9.7099 -69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860 1.9832 0.7957 -2.7788 0.5503 6.3541 9.0860 141.3753 42.0955 -29.0753 10.2133 -15.3851 14.7987 -16.9421 15.5050 11.6917 27.8217 -1462.9805 -883.9238 -666.5911 4.3893 42.4079 8.8835 86.3516 26.8762 16.6706 -358.5670 -351.1801 -243.1941 67.5561 14.4917 7.2363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0765538 6.33E-9 1.291E-5 2.6113759,3.3659029,-5.9772788,-2.4017609,-2.487268,5.7114412 C01 [X(B1F3H14O7)] 3.2095109 -1.0789521 1.768764 0.000025428 -0.000009470 0.000019328 -0.000029294 0.000005917 -0.000001088 0.000004013 -0.000000426 -0.000001702 0.000002437 -0.000013504 0.000007063 -0.000001103 0.000008452 -0.000010675 -0.000001521 -0.000009142 0.000005845 -0.000012925 -0.000004142 -0.000007545 0.000024110 0.000011000 0.000003973 -0.000006566 0.000011863 0.000000621 0.000002739 0.000004584 0.000001935 0.000016092 -0.000029094 -0.000009501 0.000009336 -0.000021338 0.000002095 0.000007699 0.000004860 -0.000016737 -0.000007481 -0.000000096 -0.000002316 -0.000020501 -0.000000649 -0.000010720 0.000013821 -0.000012563 0.000028012 0.000007746 0.000003615 -0.000009518 0.000008410 0.000012022 0.000009766 0.000007762 -0.000001590 -0.000008291 -0.000010972 -0.000011647 -0.000016169 -0.000036988 -0.000011978 -0.000001816 0.000010020 -0.000005644 0.000012485 -0.000009026 0.000015171 0.000001798 -0.000008465 0.000019013 0.000000756 0.000005230 0.000034787 0.000002400 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:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF44 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:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; Optimization 7H2O-BF3/ CONF44 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/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 14 22 12 14 15 21 17 18 20 21 23 24 25 1.0293 1.0284 1.0148 1.523 1.5392 0.9879 1.735 0.9801 0.9713 1.7675 1.825 1.5895 0.9656 1.8125 1.4619 0.9661 0.981 0.9654 1.7351 0.9887 0.9712 0.9653 0.9894 1.4237 1.4085 1.4255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 14 22 14 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 108.2901 109.2433 104.3336 103.7711 108.4894 93.6521 107.6681 97.9452 116.8779 109.568 111.372 112.5231 103.1467 110.2624 105.9685 104.9032 104.986 109.6503 100.4208 98.003 103.6572 106.6272 118.6475 100.6891 120.3115 100.8541 106.307 108.4376 111.047 111.3091 109.4388 107.7685 108.7691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 11 5 1 7 5 13 1 1 11 5 1 7 5 13 2 3 4 6 8 14 17 21 2 3 4 6 8 14 17 21 11 16 19 19 7 13 16 19 11 16 19 19 7 13 16 19 5 6 3 1 5 4 2 1 5 6 3 1 5 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.8145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7129 169.1317 174.2984 175.0366 175.7893 174.9974 171.0622 180.0028 170.465 188.8291 172.2577 184.8516 180.0854 190.2121 180.1676 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 8 8 10 10 22 22 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 15 21 15 21 15 21 6 20 21 6 20 21 23 24 25 23 24 25 23 24 25 4 6 20 4 6 20 105.7379 -8.8189 -128.5291 -139.9211 105.5221 -14.188 -59.9734 52.6037 52.6953 165.2724 47.3288 152.0116 -67.1543 37.5285 -25.9731 -125.0829 78.5125 -20.5973 -104.0621 114.5957 -0.5001 -7.7455 -149.0877 95.8165 -151.2811 -35.8921 97.1361 -147.4749 -28.3711 87.0178 38.2364 -179.6644 -64.8797 -76.1352 65.964 -179.2513 87.5025 -152.2211 -30.8785 -148.1833 -27.9069 93.4357 -24.704 95.5724 -143.085 63.1668 -44.7941 -172.4389 174.7988 66.8378 -60.807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00087 0.00165 0.00202 0.00211 0.00258 0.00339 0.00405 0.00478 0.00498 0.00537 0.00633 0.00773 0.00886 0.00972 0.01076 0.01121 0.01215 0.01273 0.01290 0.01375 0.01461 0.01489 0.01558 0.01625 0.01726 0.01834 0.01989 0.02211 0.02236 0.02383 0.02575 0.02968 0.03220 0.03564 0.03866 0.04204 0.04459 0.05039 0.05389 0.05503 0.06286 0.06622 0.06971 0.07454 0.07678 0.08051 0.15566 0.18388 0.19196 0.25074 0.26020 0.30210 0.32954 0.34304 0.35546 0.38427 0.40608 0.42732 0.43273 0.45574 0.46283 0.47941 0.49433 0.50125 0.52380 0.52462 0.52592 0.52670 Angle between quadratic step and forces= 65.87 degrees. 1 2 0.00105411 0.00000070 0.00000055 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.94510 1.94333 1.91773 2.87808 2.90870 1.86690 3.27862 1.85211 1.83546 3.34015 3.44876 3.00372 1.82476 3.42514 2.76255 1.82559 1.85378 1.82429 3.27887 1.86834 1.83524 1.82423 1.86975 2.69034 2.66166 2.69384 1.89002 1.90665 1.82096 1.81115 1.89350 1.63454 1.87916 1.70947 2.03990 1.91232 1.94381 1.96390 1.80025 1.92444 1.84950 1.83091 1.83235 1.91376 1.75267 1.71048 1.80916 1.86100 2.07079 1.75736 2.09983 1.76024 1.85541 1.89259 1.93814 1.94271 1.91007 1.88091 1.89838 3.12090 3.08422 2.95190 3.04208 3.05496 3.06810 3.05428 2.98560 3.14164 2.97518 3.29569 3.00646 3.22627 3.14308 3.31983 3.14452 1.84547 -0.15392 -2.24326 -2.44208 1.84171 -0.24763 -1.04673 0.91811 0.91971 2.88455 0.82604 2.65310 -1.17206 0.65500 -0.45332 -2.18311 1.37030 -0.35949 -1.81623 2.00007 -0.00873 -0.13518 -2.60207 1.67231 -2.64035 -0.62644 1.69534 -2.57392 -0.49517 1.51875 0.66735 -3.13573 -1.13236 -1.32881 1.15129 -3.12853 1.52721 -2.65676 -0.53893 -2.58629 -0.48707 1.63076 -0.43117 1.66805 -2.49730 1.10247 -0.78181 -3.00963 3.05081 1.16654 -1.06128 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00040 -0.00020 0.00137 -0.00164 -0.00009 0.00073 0.00008 0.00000 -0.00050 -0.00071 0.00119 -0.00001 -0.00030 -0.00009 -0.00000 0.00002 0.00001 -0.00118 0.00006 0.00002 0.00000 0.00012 -0.00001 0.00003 0.00016 -0.00002 -0.00012 -0.00024 0.00003 -0.00125 -0.00012 -0.00001 -0.00068 0.00015 -0.00008 0.00003 0.00050 -0.00018 0.00012 -0.00000 0.00005 0.00031 0.00069 0.00118 0.00023 0.00002 0.00194 0.00058 -0.00049 -0.00155 -0.00069 -0.00003 0.00008 0.00004 0.00000 0.00001 -0.00006 -0.00006 -0.00034 0.00056 -0.00051 -0.00011 -0.00060 -0.00028 -0.00017 0.00035 -0.00012 0.00017 0.00033 0.00070 0.00035 -0.00002 0.00008 -0.00044 -0.00087 -0.00055 -0.00071 -0.00122 -0.00090 -0.00106 0.00181 0.00170 0.00136 0.00125 0.00037 0.00061 0.00046 0.00070 -0.00019 -0.00062 -0.00031 -0.00074 0.00081 -0.00063 0.00050 0.00057 -0.00087 0.00025 -0.00186 -0.00091 -0.00150 -0.00055 -0.00192 -0.00097 -0.00089 -0.00012 -0.00031 -0.00084 -0.00007 -0.00026 0.00072 0.00080 0.00075 0.00086 0.00094 0.00089 0.00115 0.00123 0.00118 0.00147 -0.00038 0.00176 0.00208 0.00023 0.00237 -0.00037 0.00040 -0.00020 0.00137 -0.00164 -0.00009 0.00073 0.00008 0.00000 -0.00050 -0.00071 0.00119 -0.00001 -0.00030 -0.00009 -0.00000 0.00002 0.00001 -0.00118 0.00006 0.00002 0.00000 0.00012 -0.00001 0.00003 0.00016 -0.00002 -0.00012 -0.00024 0.00003 -0.00125 -0.00012 -0.00001 -0.00068 0.00015 -0.00008 0.00003 0.00050 -0.00018 0.00012 -0.00000 0.00005 0.00031 0.00069 0.00118 0.00023 0.00001 0.00194 0.00058 -0.00049 -0.00155 -0.00069 -0.00003 0.00008 0.00004 0.00000 0.00001 -0.00006 -0.00006 -0.00034 0.00056 -0.00051 -0.00011 -0.00060 -0.00028 -0.00017 0.00035 -0.00012 0.00017 0.00033 0.00069 0.00035 -0.00002 0.00008 -0.00044 -0.00087 -0.00055 -0.00071 -0.00122 -0.00090 -0.00106 0.00181 0.00170 0.00136 0.00125 0.00037 0.00061 0.00046 0.00070 -0.00019 -0.00062 -0.00031 -0.00074 0.00081 -0.00063 0.00050 0.00057 -0.00087 0.00025 -0.00186 -0.00091 -0.00150 -0.00055 -0.00192 -0.00097 -0.00089 -0.00012 -0.00031 -0.00084 -0.00007 -0.00026 0.00072 0.00080 0.00075 0.00086 0.00094 0.00089 0.00115 0.00123 0.00118 0.00147 -0.00038 0.00176 0.00208 0.00023 0.00237 1.94473 1.94373 1.91753 2.87945 2.90705 1.86681 3.27935 1.85218 1.83547 3.33965 3.44806 3.00491 1.82475 3.42484 2.76246 1.82559 1.85380 1.82429 3.27769 1.86840 1.83527 1.82423 1.86987 2.69033 2.66169 2.69400 1.89000 1.90653 1.82073 1.81118 1.89224 1.63442 1.87916 1.70878 2.04005 1.91224 1.94384 1.96440 1.80007 1.92457 1.84950 1.83095 1.83267 1.91445 1.75385 1.71070 1.80917 1.86294 2.07137 1.75686 2.09828 1.75954 1.85537 1.89268 1.93817 1.94271 1.91007 1.88085 1.89831 3.12056 3.08478 2.95139 3.04197 3.05436 3.06782 3.05411 2.98594 3.14152 2.97535 3.29602 3.00716 3.22662 3.14306 3.31990 3.14408 1.84461 -0.15447 -2.24396 -2.44330 1.84081 -0.24869 -1.04492 0.91981 0.92106 2.88579 0.82642 2.65371 -1.17161 0.65569 -0.45350 -2.18373 1.36999 -0.36023 -1.81541 1.99944 -0.00823 -0.13462 -2.60294 1.67257 -2.64221 -0.62735 1.69385 -2.57447 -0.49709 1.51778 0.66646 -3.13585 -1.13268 -1.32965 1.15122 -3.12879 1.52793 -2.65596 -0.53818 -2.58542 -0.48612 1.63165 -0.43001 1.66929 -2.49613 1.10394 -0.78219 -3.00786 3.05290 1.16677 -1.05891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.004051 0.001054 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.022480e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 814.5951139594 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) -0.0270140252 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.029301 0.000000 1.028366 1.667745 0.000000 2.932244 1.994992 3.232207 0.000000 3.897854 3.889920 3.289532 3.679974 0.000000 3.712306 3.466153 3.311220 2.855314 0.980094 0.000000 2.599777 3.125555 2.958962 4.179145 4.044728 3.981774 0.000000 1.014817 1.666686 1.613727 3.215655 3.800324 3.640977 1.589502 0.000000 3.854319 4.003066 3.342695 4.018461 0.971285 1.535314 3.403409 3.514898 0.000000 3.061685 3.619398 3.591227 4.801702 5.009570 4.921698 0.965621 2.095377 4.359877 0.000000 2.552186 1.523016 3.028415 0.987919 4.322468 3.615323 4.249089 3.038577 4.626254 4.742523 0.000000 3.025959 2.066871 3.308480 1.560250 4.606306 3.946836 5.048686 3.711992 5.070541 5.570436 0.966061 0.000000 4.053737 3.804318 4.477060 3.383382 4.078447 3.492955 2.791764 3.364939 3.636199 3.255639 3.917962 4.817034 0.000000 3.391721 3.366405 3.817335 3.478691 3.867755 3.453021 1.812505 2.570631 3.314001 2.321630 3.856876 4.761339 0.980978 0.000000 4.817141 4.654476 5.125683 4.189447 4.221746 3.743683 3.210648 4.061433 3.663690 3.675761 4.807751 5.673344 0.965371 1.543171 0.000000 2.558738 3.081228 1.539216 4.171787 2.744198 3.184259 3.781890 2.888959 2.911197 4.536960 4.197173 4.308020 5.282238 4.650874 5.733931 0.000000 2.884899 3.180045 1.974132 3.804627 1.767531 2.276731 3.768829 3.067180 2.070331 4.644133 4.059333 4.215715 4.796137 4.289228 5.166650 0.988684 0.000000 2.812323 3.543826 1.930957 4.781818 3.045341 3.605591 3.420168 2.862210 2.910783 4.122025 4.816178 5.060743 5.298066 4.554906 5.659688 0.971169 1.540807 0.000000 3.864168 3.218036 3.919454 1.734969 2.796205 1.825006 4.205183 3.797018 3.084684 4.982715 2.704658 3.201186 2.716870 3.074068 3.204665 4.422382 3.718987 4.900952 0.000000 4.801163 4.091804 4.858982 2.355397 3.416152 2.457812 5.079556 4.744864 3.762632 5.829750 3.333509 3.721480 3.203749 3.766109 3.553599 5.293075 4.536150 5.798491 0.965339 0.000000 3.808957 3.279643 4.013889 2.150789 3.089014 2.233760 3.593034 3.498612 3.064027 4.307455 2.991357 3.704443 1.735104 2.202991 2.251460 4.652257 4.003433 4.958621 0.989430 1.564360 0.000000 3.465953 4.130982 3.407150 5.126101 3.803499 4.073010 1.461876 2.600886 2.979472 2.024440 5.320173 6.019803 3.624529 2.729870 3.713993 3.631026 3.572200 2.987794 4.828549 5.676811 4.295263 0.000000 3.998034 4.430473 3.753919 4.916010 2.839169 3.184261 2.341022 3.253944 1.888316 3.134091 5.357958 6.014883 3.331038 2.704100 3.195158 3.655441 3.225767 3.180619 4.171300 4.908669 3.703918 1.423669 0.000000 4.700353 5.383663 4.741597 6.369004 5.054415 5.336370 2.366402 3.775212 4.151069 2.414118 6.553062 7.310774 4.305368 3.470560 4.194324 4.958235 4.934648 4.213183 5.995433 6.778873 5.334049 1.408489 2.312001 0.000000 3.359395 4.228079 3.014459 5.543183 3.947484 4.424061 2.384070 2.797102 3.303707 2.855308 5.603666 6.135378 4.813093 3.908165 5.009391 2.889996 3.141211 2.023168 5.473453 6.379435 5.152900 1.425520 2.301654 2.303911 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:.7778,-1.2738,-1.553;1.7327,-.8958,-1.4853;.6086,-1.8719,-.7336;3.1052,.1679,-.5031;.8152,-.5717,2.281;1.5267,-.0396,1.8671;-1.0043,.5745,-1.1448;.1102,-.5161,-1.453;.0019,-.1008,2.0356;-1.416,.818,-1.9836;3.1416,-.3324,-1.3542;3.7763,-1.0473,-1.2153;.7435,2.5824,-.3036;.0947,1.9083,-.5983;.2622,3.1305,.3287;.165,-2.5984,.5488;.4663,-1.9522,1.2337;-.7886,-2.4288,.4773;2.6323,1.0538,.9118;3.294,1.5924,1.3633;1.9782,1.6859,.5224;-2.0076,.2283,-.1395;-1.5076,.5974,1.1414;-3.22,.903,-.3816;-2.2593,-1.1747,-.1205; 0.8462787 0.5140690 0.4612655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076553806827 -860.076553807 1 8.572838562549e+02 -3.668138766037e+03 1.136199547052e+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= 3.55D+01 1.12D+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= 1.83D+00 1.40D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.34D-02 1.88D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.68D-05 7.88D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-07 3.43D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D-10 1.47D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-13 4.17D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.48D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.439 0.322 93.498 1.081 0.305 91.645 92.086 -0.279 88.057 1.846 0.855 86.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4368S Tue Apr 25 08:28:20 2023 -24.64518 -24.64128 -24.64057 -19.17644 -19.13774 -19.13314 -19.13303 -19.13185 -19.12794 -19.12071 -6.85709 -1.19740 -1.15485 -1.15170 -1.08130 -1.03135 -1.02545 -1.02345 -1.01303 -1.00844 -1.00265 -0.57988 -0.57800 -0.56707 -0.55110 -0.54041 -0.53683 -0.53591 -0.53258 -0.52137 -0.49995 -0.49664 -0.44568 -0.43688 -0.42396 -0.42255 -0.41688 -0.40981 -0.40725 -0.40011 -0.39309 -0.38626 -0.37960 -0.36930 -0.36201 -0.34067 -0.33686 -0.33104 -0.33056 -0.32593 -0.31994 -0.00492 0.02276 0.02705 0.03152 0.05415 0.06784 0.08043 0.09385 0.11129 0.11277 0.11707 0.12994 0.13603 0.14075 0.14790 0.15479 0.15577 0.16876 0.16992 0.17937 0.18890 0.19181 0.19407 0.20062 0.20926 0.21487 0.22715 0.23347 0.24083 0.24299 0.24574 0.25276 0.25559 0.26398 0.26992 0.27132 0.27724 0.27992 0.28435 0.29326 0.29638 0.29986 0.30313 0.31074 0.31384 0.32321 0.32648 0.33860 0.34237 0.36290 0.37948 0.39515 0.39873 0.41393 0.43894 0.44236 0.45691 0.47379 0.47987 0.49189 0.50437 0.50876 0.51613 0.52726 0.54281 0.55325 0.55457 0.56244 0.56832 0.58290 0.58992 0.60884 0.62124 0.63163 0.65116 0.65825 0.67024 0.68332 0.69210 0.78209 0.92880 0.94855 0.95094 0.97166 0.97998 0.98664 0.99418 1.00811 1.01301 1.02854 1.03530 1.04003 1.05457 1.06793 1.09160 1.09521 1.09896 1.11356 1.12120 1.14183 1.15315 1.16848 1.17798 1.20311 1.22191 1.24184 1.26661 1.28690 1.29164 1.30984 1.31416 1.33005 1.33914 1.35278 1.35726 1.36912 1.37847 1.38614 1.39374 1.40170 1.40775 1.42684 1.43504 1.43894 1.45287 1.45886 1.47882 1.48863 1.49321 1.52089 1.52663 1.53313 1.54101 1.56335 1.57409 1.61522 1.62371 1.64403 1.65525 1.66773 1.68890 1.70124 1.71583 1.74717 1.76652 1.79400 1.83445 1.85775 1.88162 1.99404 2.00414 2.03470 2.04113 2.04816 2.06678 2.09884 2.12639 2.12907 2.21648 2.22503 2.24430 2.26471 2.30815 2.30963 2.35523 2.39283 2.41084 2.43493 2.48333 2.50148 2.57738 2.61407 2.63109 2.68651 2.69789 2.70482 2.72330 2.74177 2.76320 2.78276 2.81463 2.82925 2.87781 2.89475 3.06908 3.09170 3.09679 3.10647 3.11776 3.12971 3.14437 3.15081 3.15568 3.16709 3.17626 3.18341 3.20572 3.26668 3.30631 3.31288 3.31895 3.32532 3.33272 3.35314 3.50171 3.52119 3.65486 3.69066 3.71583 3.72090 3.73773 3.78704 3.80319 3.80805 3.82537 3.83562 3.84356 3.86097 3.87971 3.88979 3.90774 3.91475 3.92545 3.92814 3.93892 3.94648 3.96346 3.96860 4.09571 4.22551 4.23667 4.35777 4.65015 4.65741 4.96296 5.00017 5.01440 5.03923 5.04856 5.08684 5.18653 5.31453 5.38115 5.40534 5.41864 5.43635 5.47958 5.55945 5.63884 5.65205 5.66979 5.68718 5.69918 5.70658 5.75903 6.30876 6.32261 6.33817 6.39021 6.42986 6.44889 6.46355 6.59496 6.64312 14.54289 49.86042 49.89836 49.91498 49.91709 49.93490 49.94835 49.97080 66.82843 66.84684 66.85309 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 -0.691744 0.537949 0.485180 0.415381 -0.671060 0.375932 -0.909220 0.497491 0.292877 0.350336 -0.733427 0.334352 -0.725121 0.422552 0.311305 -0.685559 0.380884 0.320994 -0.747543 0.351265 0.425724 1.090444 -0.502855 -0.438031 -0.488105 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 0.828876 -0.002251 -0.558883 0.016306 0.008736 0.016318 0.029446 1.090444 -0.502855 -0.438031 -0.488105 0.00000 3.58898563e+00 9.53279687e-01 -8.96695580e-01 9.74385279e+01 3.22012191e-01 9.34975681e+01 1.08117775e+00 3.04836621e-01 9.16451143e+01 -15.2450 -8.1739 -0.0010 -0.0008 -0.0006 5.1623 29.2183 41.5814 55.2873 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 28.4109 41.1603 55.2082 59.3525 71.1715 73.8962 87.2049 99.3180 108.3131 145.3816 172.9561 184.4515 211.3693 213.7681 236.1609 247.4346 267.9766 295.7819 300.9099 314.0773 341.1937 342.7695 364.4004 380.1658 385.9819 427.7696 441.0717 482.1574 492.6020 503.7781 512.1357 530.7534 562.0208 640.6961 667.6661 724.1910 737.6294 745.2797 764.7877 812.3472 891.5480 902.9974 933.8007 948.7170 993.1125 1015.7127 1146.4759 1337.5243 1607.8928 1616.9123 1631.4542 1647.4681 1671.6551 1705.5745 1745.4623 2498.9241 2626.6305 2886.5084 3282.5704 3332.1687 3355.5860 3489.1567 3508.2002 3706.9387 3725.5427 3817.7533 3818.1013 3826.3319 3829.2303 5.3983 6.7507 6.9926 8.5156 6.4214 6.8731 7.7783 5.7230 6.6206 7.0984 6.1540 5.0497 5.1784 5.0148 4.8243 4.9980 1.1236 4.2674 4.5567 1.3837 1.9455 2.5603 1.6334 1.4516 1.4189 1.1083 1.0535 1.3205 3.1813 7.2165 6.6651 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0765538 4.89E-9 1.291E-5 0.1858385 0.2060962 -859.8704576 -859.8695135 -859.9393518 2.6113758,3.365899,-5.9772748,-2.4017633,-2.4872726,5.7114417 C01 [X(B1F3H14O7)] 3.2095108 -1.0789517 1.7687641 -1.4435732 -0.0349961 -0.179654 -0.028325 -1.0042188 0.2860443 -0.204553 0.2585972 -1.1619268 1.4222183 -0.4976634 0.2593876 -0.5051056 0.5892014 -0.1014247 0.2467896 -0.0879371 0.4433005 0.3398031 -0.0118817 0.0322339 -0.0235898 0.6019582 -0.4612913 0.0510241 -0.4356672 1.4557151 0.3563105 0.0451926 0.0881378 0.0416886 0.7657918 0.3654798 0.0887973 0.3547209 0.743921 -0.9820273 0.1756923 -0.061525 0.1742615 -1.0826461 -0.1138682 -0.0648088 -0.093535 -0.9488173 0.5392231 -0.1878268 0.2112351 -0.1442735 0.5306229 -0.169994 0.1812561 -0.171438 0.6187746 -1.2259726 -0.0282888 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; 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:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; 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/ CONF44 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 51 814.5951139594 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) -0.0270140252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029301 0.000000 1.028366 1.667745 0.000000 2.932244 1.994992 3.232207 0.000000 3.897854 3.889920 3.289532 3.679974 0.000000 3.712306 3.466153 3.311220 2.855314 0.980094 0.000000 2.599777 3.125555 2.958962 4.179145 4.044728 3.981774 0.000000 1.014817 1.666686 1.613727 3.215655 3.800324 3.640977 1.589502 0.000000 3.854319 4.003066 3.342695 4.018461 0.971285 1.535314 3.403409 3.514898 0.000000 3.061685 3.619398 3.591227 4.801702 5.009570 4.921698 0.965621 2.095377 4.359877 0.000000 2.552186 1.523016 3.028415 0.987919 4.322468 3.615323 4.249089 3.038577 4.626254 4.742523 0.000000 3.025959 2.066871 3.308480 1.560250 4.606306 3.946836 5.048686 3.711992 5.070541 5.570436 0.966061 0.000000 4.053737 3.804318 4.477060 3.383382 4.078447 3.492955 2.791764 3.364939 3.636199 3.255639 3.917962 4.817034 0.000000 3.391721 3.366405 3.817335 3.478691 3.867755 3.453021 1.812505 2.570631 3.314001 2.321630 3.856876 4.761339 0.980978 0.000000 4.817141 4.654476 5.125683 4.189447 4.221746 3.743683 3.210648 4.061433 3.663690 3.675761 4.807751 5.673344 0.965371 1.543171 0.000000 2.558738 3.081228 1.539216 4.171787 2.744198 3.184259 3.781890 2.888959 2.911197 4.536960 4.197173 4.308020 5.282238 4.650874 5.733931 0.000000 2.884899 3.180045 1.974132 3.804627 1.767531 2.276731 3.768829 3.067180 2.070331 4.644133 4.059333 4.215715 4.796137 4.289228 5.166650 0.988684 0.000000 2.812323 3.543826 1.930957 4.781818 3.045341 3.605591 3.420168 2.862210 2.910783 4.122025 4.816178 5.060743 5.298066 4.554906 5.659688 0.971169 1.540807 0.000000 3.864168 3.218036 3.919454 1.734969 2.796205 1.825006 4.205183 3.797018 3.084684 4.982715 2.704658 3.201186 2.716870 3.074068 3.204665 4.422382 3.718987 4.900952 0.000000 4.801163 4.091804 4.858982 2.355397 3.416152 2.457812 5.079556 4.744864 3.762632 5.829750 3.333509 3.721480 3.203749 3.766109 3.553599 5.293075 4.536150 5.798491 0.965339 0.000000 3.808957 3.279643 4.013889 2.150789 3.089014 2.233760 3.593034 3.498612 3.064027 4.307455 2.991357 3.704443 1.735104 2.202991 2.251460 4.652257 4.003433 4.958621 0.989430 1.564360 0.000000 3.465953 4.130982 3.407150 5.126101 3.803499 4.073010 1.461876 2.600886 2.979472 2.024440 5.320173 6.019803 3.624529 2.729870 3.713993 3.631026 3.572200 2.987794 4.828549 5.676811 4.295263 0.000000 3.998034 4.430473 3.753919 4.916010 2.839169 3.184261 2.341022 3.253944 1.888316 3.134091 5.357958 6.014883 3.331038 2.704100 3.195158 3.655441 3.225767 3.180619 4.171300 4.908669 3.703918 1.423669 0.000000 4.700353 5.383663 4.741597 6.369004 5.054415 5.336370 2.366402 3.775212 4.151069 2.414118 6.553062 7.310774 4.305368 3.470560 4.194324 4.958235 4.934648 4.213183 5.995433 6.778873 5.334049 1.408489 2.312001 0.000000 3.359395 4.228079 3.014459 5.543183 3.947484 4.424061 2.384070 2.797102 3.303707 2.855308 5.603666 6.135378 4.813093 3.908165 5.009391 2.889996 3.141211 2.023168 5.473453 6.379435 5.152900 1.425520 2.301654 2.303911 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:.7778,-1.2738,-1.553;1.7327,-.8958,-1.4853;.6086,-1.8719,-.7336;3.1052,.1679,-.5031;.8152,-.5717,2.281;1.5267,-.0396,1.8671;-1.0043,.5745,-1.1448;.1102,-.5161,-1.453;.0019,-.1008,2.0356;-1.416,.818,-1.9836;3.1416,-.3324,-1.3542;3.7763,-1.0473,-1.2153;.7435,2.5824,-.3036;.0947,1.9083,-.5983;.2622,3.1305,.3287;.165,-2.5984,.5488;.4663,-1.9522,1.2337;-.7886,-2.4288,.4773;2.6323,1.0538,.9118;3.294,1.5924,1.3633;1.9782,1.6859,.5224;-2.0076,.2283,-.1395;-1.5076,.5974,1.1414;-3.22,.903,-.3816;-2.2593,-1.1747,-.1205; 0.8462787 0.5140690 0.4612655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076553806846 -860.076553807 1 8.572838843661e+02 -3.668138773767e+03 1.136199526671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT69.600S Tue Apr 25 08:28:29 2023 -24.64518 -24.64128 -24.64057 -19.17645 -19.13774 -19.13314 -19.13303 -19.13185 -19.12794 -19.12071 -6.85709 -1.19740 -1.15485 -1.15170 -1.08130 -1.03135 -1.02545 -1.02345 -1.01303 -1.00844 -1.00265 -0.57988 -0.57800 -0.56707 -0.55110 -0.54041 -0.53683 -0.53591 -0.53258 -0.52137 -0.49995 -0.49664 -0.44568 -0.43688 -0.42396 -0.42255 -0.41688 -0.40981 -0.40725 -0.40011 -0.39309 -0.38626 -0.37960 -0.36930 -0.36201 -0.34067 -0.33686 -0.33104 -0.33056 -0.32593 -0.31994 -0.00492 0.02276 0.02705 0.03152 0.05415 0.06784 0.08043 0.09385 0.11129 0.11277 0.11707 0.12994 0.13603 0.14075 0.14789 0.15479 0.15577 0.16876 0.16992 0.17937 0.18890 0.19181 0.19407 0.20062 0.20926 0.21487 0.22715 0.23347 0.24083 0.24299 0.24574 0.25276 0.25559 0.26398 0.26992 0.27132 0.27724 0.27992 0.28435 0.29326 0.29638 0.29986 0.30313 0.31074 0.31384 0.32321 0.32648 0.33860 0.34237 0.36290 0.37948 0.39515 0.39873 0.41393 0.43894 0.44236 0.45691 0.47378 0.47987 0.49189 0.50437 0.50876 0.51613 0.52726 0.54281 0.55325 0.55457 0.56244 0.56832 0.58290 0.58992 0.60884 0.62124 0.63163 0.65116 0.65825 0.67024 0.68332 0.69210 0.78209 0.92880 0.94855 0.95094 0.97166 0.97998 0.98664 0.99418 1.00811 1.01301 1.02854 1.03530 1.04003 1.05457 1.06793 1.09160 1.09520 1.09896 1.11356 1.12120 1.14183 1.15315 1.16848 1.17798 1.20311 1.22191 1.24184 1.26661 1.28690 1.29164 1.30984 1.31416 1.33005 1.33914 1.35278 1.35726 1.36912 1.37847 1.38614 1.39374 1.40170 1.40775 1.42684 1.43504 1.43894 1.45287 1.45886 1.47882 1.48863 1.49321 1.52089 1.52663 1.53313 1.54101 1.56335 1.57409 1.61522 1.62371 1.64403 1.65525 1.66773 1.68890 1.70124 1.71583 1.74717 1.76652 1.79400 1.83445 1.85775 1.88162 1.99404 2.00414 2.03470 2.04113 2.04816 2.06678 2.09884 2.12639 2.12907 2.21648 2.22503 2.24430 2.26471 2.30815 2.30963 2.35523 2.39283 2.41084 2.43493 2.48333 2.50148 2.57738 2.61407 2.63109 2.68651 2.69789 2.70482 2.72330 2.74177 2.76320 2.78276 2.81463 2.82925 2.87781 2.89475 3.06908 3.09170 3.09679 3.10647 3.11776 3.12971 3.14437 3.15081 3.15568 3.16709 3.17626 3.18341 3.20572 3.26668 3.30631 3.31288 3.31895 3.32532 3.33272 3.35314 3.50171 3.52119 3.65486 3.69066 3.71583 3.72090 3.73773 3.78704 3.80319 3.80805 3.82537 3.83562 3.84356 3.86097 3.87971 3.88979 3.90773 3.91475 3.92545 3.92814 3.93892 3.94648 3.96346 3.96860 4.09571 4.22551 4.23667 4.35777 4.65015 4.65741 4.96296 5.00017 5.01440 5.03923 5.04856 5.08684 5.18653 5.31453 5.38115 5.40534 5.41864 5.43635 5.47958 5.55945 5.63884 5.65205 5.66979 5.68718 5.69917 5.70658 5.75903 6.30876 6.32261 6.33817 6.39021 6.42986 6.44889 6.46355 6.59496 6.64312 14.54289 49.86042 49.89835 49.91498 49.91709 49.93490 49.94835 49.97080 66.82843 66.84684 66.85309 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 -0.691746 0.537949 0.485181 0.415381 -0.671061 0.375932 -0.909220 0.497491 0.292878 0.350337 -0.733427 0.334352 -0.725121 0.422552 0.311305 -0.685558 0.380883 0.320993 -0.747544 0.351266 0.425724 1.090444 -0.502855 -0.438031 -0.488106 -0.00000 9.1223 2.4230 -2.2792 9.7099 -69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860 1.9832 0.7957 -2.7789 0.5503 6.3541 9.0860 141.3754 42.0955 -29.0753 10.2133 -15.3851 14.7987 -16.9421 15.5050 11.6917 27.8217 -1462.9804 -883.9237 -666.5910 4.3894 42.4079 8.8835 86.3516 26.8762 16.6706 -358.5670 -351.1801 -243.1941 67.5561 14.4917 7.2363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765538 RMSD=7.586e-09 Dipole=3.2095108,-1.0789525,1.7687641 Quadrupole=2.6113742,3.3659075,-5.9772818,-2.4017605,-2.4872656,5.7114394 PG=C01 [X(B1F3H14O7)] 0 0.5861049638 1.5341444903 1.3608368921 0 1.4804387701 1.0646221777 1.5587676835 0 0.6490572762 1.9697518148 0.4314179615 0 2.8616375572 -0.2943179997 1.0838291964 0 1.237669976 0.0813650383 -2.1969940984 0 1.786320537 -0.4202225395 -1.5582642712 0 -1.313330356 -0.1879437178 0.9302568058 0 -0.1435947371 0.8358296951 1.2621028733 0 0.3393490007 -0.2548894256 -2.0441948892 0 -1.900270396 -0.2206494496 1.696321224 0 2.8048847063 0.3601425947 1.8216935171 0 3.5409734147 0.9720795604 1.6913825251 0 0.2860325419 -2.4742160283 0.8356818881 0 -0.3136395719 -1.6984833696 0.8665177233 0 -0.137169487 -3.0910856056 0.2255075877 0 0.5463373448 2.4634028597 -1.022865991 0 0.8827754023 1.6688767433 -1.505602416 0 -0.4178662863 2.3992557454 -1.1196442984 0 2.5470576405 -1.3974803218 -0.2177818377 0 3.2056443001 -2.0733879105 -0.4209846798 0 1.7566590008 -1.8768857351 0.134938819 0 -2.0614285363 0.0409894533 -0.3046607206 0 -1.3860413845 -0.6201156778 -1.3693792617 0 -3.3743348942 -0.4583152283 -0.2006805198 0 -2.1225066932 1.4290339491 -0.6235796395 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:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; 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/ CONF44 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 51 814.5951139594 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) -0.0270140252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029301 0.000000 1.028366 1.667745 0.000000 2.932244 1.994992 3.232207 0.000000 3.897854 3.889920 3.289532 3.679974 0.000000 3.712306 3.466153 3.311220 2.855314 0.980094 0.000000 2.599777 3.125555 2.958962 4.179145 4.044728 3.981774 0.000000 1.014817 1.666686 1.613727 3.215655 3.800324 3.640977 1.589502 0.000000 3.854319 4.003066 3.342695 4.018461 0.971285 1.535314 3.403409 3.514898 0.000000 3.061685 3.619398 3.591227 4.801702 5.009570 4.921698 0.965621 2.095377 4.359877 0.000000 2.552186 1.523016 3.028415 0.987919 4.322468 3.615323 4.249089 3.038577 4.626254 4.742523 0.000000 3.025959 2.066871 3.308480 1.560250 4.606306 3.946836 5.048686 3.711992 5.070541 5.570436 0.966061 0.000000 4.053737 3.804318 4.477060 3.383382 4.078447 3.492955 2.791764 3.364939 3.636199 3.255639 3.917962 4.817034 0.000000 3.391721 3.366405 3.817335 3.478691 3.867755 3.453021 1.812505 2.570631 3.314001 2.321630 3.856876 4.761339 0.980978 0.000000 4.817141 4.654476 5.125683 4.189447 4.221746 3.743683 3.210648 4.061433 3.663690 3.675761 4.807751 5.673344 0.965371 1.543171 0.000000 2.558738 3.081228 1.539216 4.171787 2.744198 3.184259 3.781890 2.888959 2.911197 4.536960 4.197173 4.308020 5.282238 4.650874 5.733931 0.000000 2.884899 3.180045 1.974132 3.804627 1.767531 2.276731 3.768829 3.067180 2.070331 4.644133 4.059333 4.215715 4.796137 4.289228 5.166650 0.988684 0.000000 2.812323 3.543826 1.930957 4.781818 3.045341 3.605591 3.420168 2.862210 2.910783 4.122025 4.816178 5.060743 5.298066 4.554906 5.659688 0.971169 1.540807 0.000000 3.864168 3.218036 3.919454 1.734969 2.796205 1.825006 4.205183 3.797018 3.084684 4.982715 2.704658 3.201186 2.716870 3.074068 3.204665 4.422382 3.718987 4.900952 0.000000 4.801163 4.091804 4.858982 2.355397 3.416152 2.457812 5.079556 4.744864 3.762632 5.829750 3.333509 3.721480 3.203749 3.766109 3.553599 5.293075 4.536150 5.798491 0.965339 0.000000 3.808957 3.279643 4.013889 2.150789 3.089014 2.233760 3.593034 3.498612 3.064027 4.307455 2.991357 3.704443 1.735104 2.202991 2.251460 4.652257 4.003433 4.958621 0.989430 1.564360 0.000000 3.465953 4.130982 3.407150 5.126101 3.803499 4.073010 1.461876 2.600886 2.979472 2.024440 5.320173 6.019803 3.624529 2.729870 3.713993 3.631026 3.572200 2.987794 4.828549 5.676811 4.295263 0.000000 3.998034 4.430473 3.753919 4.916010 2.839169 3.184261 2.341022 3.253944 1.888316 3.134091 5.357958 6.014883 3.331038 2.704100 3.195158 3.655441 3.225767 3.180619 4.171300 4.908669 3.703918 1.423669 0.000000 4.700353 5.383663 4.741597 6.369004 5.054415 5.336370 2.366402 3.775212 4.151069 2.414118 6.553062 7.310774 4.305368 3.470560 4.194324 4.958235 4.934648 4.213183 5.995433 6.778873 5.334049 1.408489 2.312001 0.000000 3.359395 4.228079 3.014459 5.543183 3.947484 4.424061 2.384070 2.797102 3.303707 2.855308 5.603666 6.135378 4.813093 3.908165 5.009391 2.889996 3.141211 2.023168 5.473453 6.379435 5.152900 1.425520 2.301654 2.303911 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:.7778,-1.2738,-1.553;1.7327,-.8958,-1.4853;.6086,-1.8719,-.7336;3.1052,.1679,-.5031;.8152,-.5717,2.281;1.5267,-.0396,1.8671;-1.0043,.5745,-1.1448;.1102,-.5161,-1.453;.0019,-.1008,2.0356;-1.416,.818,-1.9836;3.1416,-.3324,-1.3542;3.7763,-1.0473,-1.2153;.7435,2.5824,-.3036;.0947,1.9083,-.5983;.2622,3.1305,.3287;.165,-2.5984,.5488;.4663,-1.9522,1.2337;-.7886,-2.4288,.4773;2.6323,1.0538,.9118;3.294,1.5924,1.3633;1.9782,1.6859,.5224;-2.0076,.2283,-.1395;-1.5076,.5974,1.1414;-3.22,.903,-.3816;-2.2593,-1.1747,-.1205; 0.8462787 0.5140690 0.4612655 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076553806846 -860.076553807 1 8.572838843661e+02 -3.668138773767e+03 1.136199526671e+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 7.7736 159.49 0.0309 0.000 50 52 0.12350 51 52 0.66911 51 53 0.12715 -859.790879266 2 Singlet-A 7.8349 158.25 0.0276 0.000 49 52 0.10116 50 52 0.65890 50 54 0.11860 51 52 -0.11998 3 Singlet-A 7.9623 155.71 0.0515 0.000 48 52 -0.34110 49 52 0.58856 4 Singlet-A 8.0529 153.96 0.0223 0.000 48 52 0.57223 48 53 0.13569 49 52 0.32743 5 Singlet-A 8.2479 150.32 0.1121 0.000 47 52 0.66860 47 54 -0.11304 6 Singlet-A 8.3625 148.26 0.0570 0.000 46 52 0.65433 46 53 0.14723 7 Singlet-A 8.6777 142.88 0.0082 0.000 51 52 -0.16223 51 53 0.63998 51 54 -0.19674 8 Singlet-A 8.7407 141.85 0.0199 0.000 51 53 0.21225 51 54 0.63299 51 55 -0.13956 9 Singlet-A 8.7881 141.08 0.0286 0.000 45 52 0.25298 48 53 -0.13220 49 53 0.19320 50 53 0.56746 10 Singlet-A 8.8401 140.25 0.0363 0.000 45 52 0.62016 50 53 -0.24529 50 54 -0.12545 11 Singlet-A 8.8540 140.03 0.0108 0.000 45 52 -0.14536 48 53 -0.17305 48 55 -0.11143 49 53 0.46369 49 54 -0.11779 49 55 0.14052 50 52 0.14078 50 53 -0.13949 50 54 -0.34217 12 Singlet-A 8.8896 139.47 0.0155 0.000 48 52 -0.13833 49 53 0.33906 50 53 -0.14678 50 54 0.44521 50 55 0.17898 51 55 0.22302 13 Singlet-A 8.9246 138.92 0.0008 0.000 48 53 0.13925 50 54 -0.23371 51 54 0.13931 51 55 0.59964 14 Singlet-A 8.9333 138.79 0.0071 0.000 48 52 -0.11382 48 53 0.56502 48 56 0.11264 49 53 0.14504 50 53 0.15551 50 54 -0.11173 51 55 -0.17823 15 Singlet-A 8.9732 138.17 0.0045 0.000 46 54 0.10180 48 53 -0.12376 48 54 -0.26438 49 53 0.17712 49 54 0.46478 49 55 -0.16539 50 55 -0.29970 16 Singlet-A 9.0523 136.96 0.0055 0.000 44 52 0.49880 47 54 -0.16878 48 54 0.28254 49 54 0.26923 50 55 0.12946 17 Singlet-A 9.0571 136.89 0.0016 0.000 44 52 0.39309 47 54 0.14118 49 54 -0.36926 49 55 -0.20023 50 55 -0.29513 18 Singlet-A 9.0575 136.89 0.0281 0.000 44 52 -0.24967 46 53 -0.16652 47 52 -0.11687 47 53 0.13664 47 54 -0.14788 48 54 0.41669 48 55 0.18259 49 55 -0.22513 50 55 -0.21684 19 Singlet-A 9.1076 136.13 0.0191 0.000 46 52 0.12644 46 53 -0.30151 46 54 0.10248 46 56 -0.13092 47 53 0.27402 48 54 -0.21559 48 55 0.17803 49 55 -0.14332 50 54 -0.13442 50 55 0.36536 20 Singlet-A 9.1460 135.56 0.0141 0.000 47 53 0.47593 48 55 -0.21818 49 53 -0.12048 49 55 0.34530 50 54 0.10980 50 55 -0.20028 PT3746.400S Tue Apr 25 08:36:19 2023 -24.64518 -24.64128 -24.64057 -19.17645 -19.13774 -19.13314 -19.13303 -19.13185 -19.12794 -19.12071 -6.85709 -1.19740 -1.15485 -1.15170 -1.08130 -1.03135 -1.02545 -1.02345 -1.01303 -1.00844 -1.00265 -0.57988 -0.57800 -0.56707 -0.55110 -0.54041 -0.53683 -0.53591 -0.53258 -0.52137 -0.49995 -0.49664 -0.44568 -0.43688 -0.42396 -0.42255 -0.41688 -0.40981 -0.40725 -0.40011 -0.39309 -0.38626 -0.37960 -0.36930 -0.36201 -0.34067 -0.33686 -0.33104 -0.33056 -0.32593 -0.31994 -0.00492 0.02276 0.02705 0.03152 0.05415 0.06784 0.08043 0.09385 0.11129 0.11277 0.11707 0.12994 0.13603 0.14075 0.14789 0.15479 0.15577 0.16876 0.16992 0.17937 0.18890 0.19181 0.19407 0.20062 0.20926 0.21487 0.22715 0.23347 0.24083 0.24299 0.24574 0.25276 0.25559 0.26398 0.26992 0.27132 0.27724 0.27992 0.28435 0.29326 0.29638 0.29986 0.30313 0.31074 0.31384 0.32321 0.32648 0.33860 0.34237 0.36290 0.37948 0.39515 0.39873 0.41393 0.43894 0.44236 0.45691 0.47378 0.47987 0.49189 0.50437 0.50876 0.51613 0.52726 0.54281 0.55325 0.55457 0.56244 0.56832 0.58290 0.58992 0.60884 0.62124 0.63163 0.65116 0.65825 0.67024 0.68332 0.69210 0.78209 0.92880 0.94855 0.95094 0.97166 0.97998 0.98664 0.99418 1.00811 1.01301 1.02854 1.03530 1.04003 1.05457 1.06793 1.09160 1.09520 1.09896 1.11356 1.12120 1.14183 1.15315 1.16848 1.17798 1.20311 1.22191 1.24184 1.26661 1.28690 1.29164 1.30984 1.31416 1.33005 1.33914 1.35278 1.35726 1.36912 1.37847 1.38614 1.39374 1.40170 1.40775 1.42684 1.43504 1.43894 1.45287 1.45886 1.47882 1.48863 1.49321 1.52089 1.52663 1.53313 1.54101 1.56335 1.57409 1.61522 1.62371 1.64403 1.65525 1.66773 1.68890 1.70124 1.71583 1.74717 1.76652 1.79400 1.83445 1.85775 1.88162 1.99404 2.00414 2.03470 2.04113 2.04816 2.06678 2.09884 2.12639 2.12907 2.21648 2.22503 2.24430 2.26471 2.30815 2.30963 2.35523 2.39283 2.41084 2.43493 2.48333 2.50148 2.57738 2.61407 2.63109 2.68651 2.69789 2.70482 2.72330 2.74177 2.76320 2.78276 2.81463 2.82925 2.87781 2.89475 3.06908 3.09170 3.09679 3.10647 3.11776 3.12971 3.14437 3.15081 3.15568 3.16709 3.17626 3.18341 3.20572 3.26668 3.30631 3.31288 3.31895 3.32532 3.33272 3.35314 3.50171 3.52119 3.65486 3.69066 3.71583 3.72090 3.73773 3.78704 3.80319 3.80805 3.82537 3.83562 3.84356 3.86097 3.87971 3.88979 3.90773 3.91475 3.92545 3.92814 3.93892 3.94648 3.96346 3.96860 4.09571 4.22551 4.23667 4.35777 4.65015 4.65741 4.96296 5.00017 5.01440 5.03923 5.04856 5.08684 5.18653 5.31453 5.38115 5.40534 5.41864 5.43635 5.47958 5.55945 5.63884 5.65205 5.66979 5.68718 5.69917 5.70658 5.75903 6.30876 6.32261 6.33817 6.39021 6.42986 6.44889 6.46355 6.59496 6.64312 14.54289 49.86042 49.89835 49.91498 49.91709 49.93490 49.94835 49.97080 66.82843 66.84684 66.85309 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 -0.691746 0.537949 0.485181 0.415381 -0.671061 0.375932 -0.909220 0.497491 0.292878 0.350337 -0.733427 0.334352 -0.725121 0.422552 0.311305 -0.685558 0.380883 0.320993 -0.747544 0.351266 0.425724 1.090444 -0.502855 -0.438031 -0.488106 -0.00000 9.1223 2.4230 -2.2792 9.7099 -69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860 1.9832 0.7957 -2.7789 0.5503 6.3541 9.0860 141.3754 42.0955 -29.0753 10.2133 -15.3851 14.7987 -16.9421 15.5050 11.6917 27.8217 -1462.9804 -883.9237 -666.5910 4.3894 42.4079 8.8835 86.3516 26.8762 16.6706 -358.5670 -351.1801 -243.1941 67.5561 14.4917 7.2363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765538 RMSD=7.586e-09 PG=C01 [X(B1F3H14O7)] 0 0.5861049638 1.5341444903 1.3608368921 0 1.4804387701 1.0646221777 1.5587676835 0 0.6490572762 1.9697518148 0.4314179615 0 2.8616375572 -0.2943179997 1.0838291964 0 1.237669976 0.0813650383 -2.1969940984 0 1.786320537 -0.4202225395 -1.5582642712 0 -1.313330356 -0.1879437178 0.9302568058 0 -0.1435947371 0.8358296951 1.2621028733 0 0.3393490007 -0.2548894256 -2.0441948892 0 -1.900270396 -0.2206494496 1.696321224 0 2.8048847063 0.3601425947 1.8216935171 0 3.5409734147 0.9720795604 1.6913825251 0 0.2860325419 -2.4742160283 0.8356818881 0 -0.3136395719 -1.6984833696 0.8665177233 0 -0.137169487 -3.0910856056 0.2255075877 0 0.5463373448 2.4634028597 -1.022865991 0 0.8827754023 1.6688767433 -1.505602416 0 -0.4178662863 2.3992557454 -1.1196442984 0 2.5470576405 -1.3974803218 -0.2177818377 0 3.2056443001 -2.0733879105 -0.4209846798 0 1.7566590008 -1.8768857351 0.134938819 0 -2.0614285363 0.0409894533 -0.3046607206 0 -1.3860413845 -0.6201156778 -1.3693792617 0 -3.3743348942 -0.4583152283 -0.2006805198 0 -2.1225066932 1.4290339491 -0.6235796395 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:.5861,1.5341,1.3608;1.4804,1.0646,1.5588;.6491,1.9698,.4314;2.8616,-.2943,1.0838;1.2377,.0814,-2.197;1.7863,-.4202,-1.5583;-1.3133,-.1879,.9303;-.1436,.8358,1.2621;.3393,-.2549,-2.0442;-1.9003,-.2206,1.6963;2.8049,.3601,1.8217;3.541,.9721,1.6914;.286,-2.4742,.8357;-.3136,-1.6985,.8665;-.1372,-3.0911,.2255;.5463,2.4634,-1.0229;.8828,1.6689,-1.5056;-.4179,2.3993,-1.1196;2.5471,-1.3975,-.2178;3.2056,-2.0734,-.421;1.7567,-1.8769,.1349;-2.0614,.041,-.3047;-1.386,-.6201,-1.3694;-3.3743,-.4583,-.2007;-2.1225,1.429,-.6236; 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/ CONF44 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 51 814.5951139594 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) -0.0270140252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029301 0.000000 1.028366 1.667745 0.000000 2.932244 1.994992 3.232207 0.000000 3.897854 3.889920 3.289532 3.679974 0.000000 3.712306 3.466153 3.311220 2.855314 0.980094 0.000000 2.599777 3.125555 2.958962 4.179145 4.044728 3.981774 0.000000 1.014817 1.666686 1.613727 3.215655 3.800324 3.640977 1.589502 0.000000 3.854319 4.003066 3.342695 4.018461 0.971285 1.535314 3.403409 3.514898 0.000000 3.061685 3.619398 3.591227 4.801702 5.009570 4.921698 0.965621 2.095377 4.359877 0.000000 2.552186 1.523016 3.028415 0.987919 4.322468 3.615323 4.249089 3.038577 4.626254 4.742523 0.000000 3.025959 2.066871 3.308480 1.560250 4.606306 3.946836 5.048686 3.711992 5.070541 5.570436 0.966061 0.000000 4.053737 3.804318 4.477060 3.383382 4.078447 3.492955 2.791764 3.364939 3.636199 3.255639 3.917962 4.817034 0.000000 3.391721 3.366405 3.817335 3.478691 3.867755 3.453021 1.812505 2.570631 3.314001 2.321630 3.856876 4.761339 0.980978 0.000000 4.817141 4.654476 5.125683 4.189447 4.221746 3.743683 3.210648 4.061433 3.663690 3.675761 4.807751 5.673344 0.965371 1.543171 0.000000 2.558738 3.081228 1.539216 4.171787 2.744198 3.184259 3.781890 2.888959 2.911197 4.536960 4.197173 4.308020 5.282238 4.650874 5.733931 0.000000 2.884899 3.180045 1.974132 3.804627 1.767531 2.276731 3.768829 3.067180 2.070331 4.644133 4.059333 4.215715 4.796137 4.289228 5.166650 0.988684 0.000000 2.812323 3.543826 1.930957 4.781818 3.045341 3.605591 3.420168 2.862210 2.910783 4.122025 4.816178 5.060743 5.298066 4.554906 5.659688 0.971169 1.540807 0.000000 3.864168 3.218036 3.919454 1.734969 2.796205 1.825006 4.205183 3.797018 3.084684 4.982715 2.704658 3.201186 2.716870 3.074068 3.204665 4.422382 3.718987 4.900952 0.000000 4.801163 4.091804 4.858982 2.355397 3.416152 2.457812 5.079556 4.744864 3.762632 5.829750 3.333509 3.721480 3.203749 3.766109 3.553599 5.293075 4.536150 5.798491 0.965339 0.000000 3.808957 3.279643 4.013889 2.150789 3.089014 2.233760 3.593034 3.498612 3.064027 4.307455 2.991357 3.704443 1.735104 2.202991 2.251460 4.652257 4.003433 4.958621 0.989430 1.564360 0.000000 3.465953 4.130982 3.407150 5.126101 3.803499 4.073010 1.461876 2.600886 2.979472 2.024440 5.320173 6.019803 3.624529 2.729870 3.713993 3.631026 3.572200 2.987794 4.828549 5.676811 4.295263 0.000000 3.998034 4.430473 3.753919 4.916010 2.839169 3.184261 2.341022 3.253944 1.888316 3.134091 5.357958 6.014883 3.331038 2.704100 3.195158 3.655441 3.225767 3.180619 4.171300 4.908669 3.703918 1.423669 0.000000 4.700353 5.383663 4.741597 6.369004 5.054415 5.336370 2.366402 3.775212 4.151069 2.414118 6.553062 7.310774 4.305368 3.470560 4.194324 4.958235 4.934648 4.213183 5.995433 6.778873 5.334049 1.408489 2.312001 0.000000 3.359395 4.228079 3.014459 5.543183 3.947484 4.424061 2.384070 2.797102 3.303707 2.855308 5.603666 6.135378 4.813093 3.908165 5.009391 2.889996 3.141211 2.023168 5.473453 6.379435 5.152900 1.425520 2.301654 2.303911 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:.7778,-1.2738,-1.553;1.7327,-.8958,-1.4853;.6086,-1.8719,-.7336;3.1052,.1679,-.5031;.8152,-.5717,2.281;1.5267,-.0396,1.8671;-1.0043,.5745,-1.1448;.1102,-.5161,-1.453;.0019,-.1008,2.0356;-1.416,.818,-1.9836;3.1416,-.3324,-1.3542;3.7763,-1.0473,-1.2153;.7435,2.5824,-.3036;.0947,1.9083,-.5983;.2622,3.1305,.3287;.165,-2.5984,.5488;.4663,-1.9522,1.2337;-.7886,-2.4288,.4773;2.6323,1.0538,.9118;3.294,1.5924,1.3633;1.9782,1.6859,.5224;-2.0076,.2283,-.1395;-1.5076,.5974,1.1414;-3.22,.903,-.3816;-2.2593,-1.1747,-.1205; 0.8462787 0.5140690 0.4612655 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= 4.92D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081927123088 -860.116750226268 -0.034823103180 -860.116907782136 -0.000157555868 -860.117062144977 -0.000154362841 -860.117070335660 -0.000008190683 -860.117071196746 -0.000000861086 -860.117071222769 -0.000000026024 -860.117071233264 -0.000000010494 -860.117071233301 -0.000000000038 -860.117071233287 0.000000000014 -860.117071233 10 8.571686028764e+02 -3.668424237395e+03 1.136559754362e+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. PT1577.800S Tue Apr 25 08:39:37 2023 -24.64331 -24.63933 -24.63868 -19.17578 -19.13755 -19.13278 -19.13267 -19.12996 -19.12769 -19.12048 -6.84690 -1.19362 -1.15184 -1.14869 -1.08015 -1.03037 -1.02420 -1.02188 -1.01146 -1.00693 -1.00143 -0.57824 -0.57525 -0.56571 -0.55000 -0.53879 -0.53557 -0.53449 -0.53097 -0.51904 -0.49710 -0.49372 -0.44457 -0.43672 -0.42334 -0.42211 -0.41575 -0.40947 -0.40699 -0.39976 -0.39264 -0.38554 -0.37921 -0.36847 -0.36095 -0.34084 -0.33694 -0.33106 -0.33017 -0.32593 -0.32008 -0.00552 0.02202 0.02624 0.03074 0.05267 0.06582 0.07893 0.09139 0.10865 0.10995 0.11560 0.12781 0.13361 0.13751 0.14448 0.15142 0.15232 0.16631 0.16780 0.17320 0.18333 0.18788 0.18959 0.19747 0.20578 0.20819 0.21956 0.22734 0.22782 0.23761 0.24110 0.24680 0.25017 0.25733 0.25810 0.26490 0.26909 0.27271 0.27851 0.28123 0.28666 0.29040 0.29565 0.30047 0.30613 0.31055 0.31748 0.32107 0.33943 0.35855 0.36991 0.38047 0.38689 0.40241 0.41060 0.41522 0.42584 0.44238 0.44295 0.45475 0.46176 0.47547 0.48073 0.48748 0.49658 0.50678 0.51288 0.52627 0.53335 0.53668 0.53807 0.55127 0.55635 0.56134 0.57463 0.58136 0.59140 0.61232 0.61682 0.62979 0.63201 0.63975 0.64280 0.64906 0.67054 0.68969 0.69347 0.70738 0.71649 0.73039 0.73485 0.75802 0.76568 0.78144 0.78946 0.79895 0.80487 0.82850 0.83520 0.84135 0.86744 0.87356 0.87730 0.88754 0.90551 0.91386 0.91984 0.93698 0.94092 0.94933 0.95707 0.96006 0.96311 0.97382 0.99236 0.99511 1.00950 1.02028 1.02344 1.03002 1.04209 1.04866 1.05328 1.06157 1.06928 1.08130 1.08783 1.09259 1.09981 1.10169 1.10773 1.13625 1.13761 1.15445 1.15992 1.17044 1.17453 1.18183 1.19706 1.20432 1.20893 1.21693 1.22906 1.23255 1.25259 1.25723 1.26825 1.27842 1.28790 1.29607 1.31308 1.32131 1.32409 1.33198 1.33560 1.34087 1.35696 1.36558 1.37150 1.38094 1.39045 1.40441 1.41932 1.42436 1.43362 1.43628 1.45962 1.46904 1.48441 1.48642 1.49403 1.50676 1.51992 1.52849 1.54323 1.55842 1.56616 1.57820 1.59159 1.59307 1.60638 1.62373 1.62527 1.63876 1.65642 1.67076 1.68929 1.69928 1.72201 1.72597 1.73573 1.75499 1.75821 1.78566 1.80476 1.82588 1.83569 1.83780 1.88096 1.90443 1.92086 1.94053 1.96275 1.97881 1.99472 2.03123 2.04975 2.05485 2.09460 2.12750 2.20181 2.20438 2.22030 2.22991 2.25578 2.26268 2.30986 2.33182 2.33896 2.37729 2.39578 2.44162 2.52316 2.55405 2.57686 2.66626 2.69954 2.72904 2.74147 2.75774 2.76476 2.77556 2.79090 2.81179 2.81904 2.85046 2.85805 2.87364 2.89001 2.92111 2.98103 3.00369 3.03594 3.07847 3.12953 3.15000 3.17019 3.18025 3.20836 3.23335 3.26203 3.28225 3.28508 3.29646 3.30938 3.31421 3.32989 3.35772 3.36522 3.37437 3.41159 3.41590 3.41743 3.43871 3.44678 3.45833 3.47264 3.48910 3.49558 3.50355 3.52824 3.53545 3.55029 3.56934 3.57694 3.60176 3.62463 3.63805 3.66552 3.80057 3.81933 3.82983 3.87554 3.89359 3.91913 3.92733 3.97281 4.01555 4.03311 4.05415 4.06547 4.09790 4.11426 4.11860 4.14049 4.16704 4.18926 4.20025 4.22394 4.23661 4.25470 4.26907 4.31772 4.33194 4.36041 4.38144 4.39113 4.39892 4.43906 4.61329 4.62568 4.64478 4.64729 4.65444 4.67246 4.67514 4.68534 4.69037 4.70503 4.72360 4.73310 4.75531 4.76068 4.76884 4.77683 4.82168 4.83562 4.85642 4.86970 4.89324 4.90139 4.90737 4.91779 4.93104 4.95938 4.96232 5.01493 5.02535 5.03658 5.05180 5.06463 5.08958 5.10009 5.11291 5.13414 5.15317 5.16176 5.16464 5.20816 5.22769 5.22940 5.24309 5.26201 5.28247 5.28753 5.29868 5.31017 5.32134 5.32612 5.33972 5.34771 5.38082 5.39359 5.40502 5.41323 5.42885 5.44343 5.44891 5.45782 5.46467 5.47587 5.49262 5.49354 5.52765 5.55274 5.57829 5.57938 5.58697 5.59350 5.59824 5.61056 5.63065 5.63732 5.66929 5.69436 5.70995 5.72428 5.72981 5.77200 5.78871 5.80489 5.83265 5.84000 5.88179 5.93629 5.93786 5.94923 5.98122 6.10912 6.42848 6.44947 6.49173 6.50490 6.53590 6.57962 6.65217 6.65419 6.65524 6.65751 6.66789 6.71055 6.72725 6.74137 6.76157 6.77916 6.80788 6.86202 6.87658 6.90207 6.93213 6.94162 6.96222 6.98122 6.99864 7.00551 7.02649 7.03362 7.03621 7.07053 7.09242 7.09957 7.12533 7.13220 7.14998 7.22346 7.34719 7.36635 7.38732 7.42361 7.43448 7.65765 8.04768 8.06778 14.37587 14.38053 14.38640 14.39292 14.39757 14.40018 14.40276 14.40770 14.42113 14.42468 14.43255 14.43748 14.44516 14.45444 14.47333 14.47677 14.49445 14.50105 14.50847 14.54703 14.58564 14.66193 14.67349 14.67504 14.68197 14.69473 14.70137 14.84537 14.89990 14.97778 15.03940 15.05213 15.06455 15.07583 15.09132 15.98474 19.34080 19.34561 19.36366 19.37032 19.37426 19.39949 19.40452 19.40749 19.43892 19.46503 19.50838 19.56933 19.57810 19.62702 19.65746 49.99236 50.03410 50.03973 50.04529 50.07275 50.07694 50.18066 66.98422 67.06766 67.07328 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 -0.893262 0.642157 0.609938 0.498484 -0.777210 0.410707 -1.040740 0.638716 0.352049 0.319034 -0.824633 0.302850 -0.802193 0.501455 0.293074 -0.804191 0.442509 0.335430 -0.780615 0.305534 0.504947 1.369301 -0.519437 -0.578180 -0.505723 -0.00000 9.2102 2.2265 -2.3441 9.7612 -68.6218 -69.3923 -72.8618 0.5067 6.0673 8.7860 1.6701 0.8997 -2.5698 0.5067 6.0673 8.7860 140.1640 39.8049 -28.6841 10.9663 -15.1734 14.2726 -15.4160 14.5350 11.2604 26.9087 -1459.5693 -872.2779 -657.6983 5.0839 40.1315 8.4446 84.0550 25.7880 15.2348 -357.2995 -346.9960 -241.1918 66.4075 13.7951 6.2492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1170712 RMSD=2.353e-09 Dipole=3.2484849,-1.0015766,1.7867255 Quadrupole=2.3391487,3.3434592,-5.6826079,-2.2672435,-2.4108231,5.5276765 PG=C01 [X(B1F3H14O7)] 0 0.5861049638 1.5341444903 1.3608368921 0 1.4804387701 1.0646221777 1.5587676835 0 0.6490572762 1.9697518148 0.4314179615 0 2.8616375572 -0.2943179997 1.0838291964 0 1.237669976 0.0813650383 -2.1969940984 0 1.786320537 -0.4202225395 -1.5582642712 0 -1.313330356 -0.1879437178 0.9302568058 0 -0.1435947371 0.8358296951 1.2621028733 0 0.3393490007 -0.2548894256 -2.0441948892 0 -1.900270396 -0.2206494496 1.696321224 0 2.8048847063 0.3601425947 1.8216935171 0 3.5409734147 0.9720795604 1.6913825251 0 0.2860325419 -2.4742160283 0.8356818881 0 -0.3136395719 -1.6984833696 0.8665177233 0 -0.137169487 -3.0910856056 0.2255075877 0 0.5463373448 2.4634028597 -1.022865991 0 0.8827754023 1.6688767433 -1.505602416 0 -0.4178662863 2.3992557454 -1.1196442984 0 2.5470576405 -1.3974803218 -0.2177818377 0 3.2056443001 -2.0733879105 -0.4209846798 0 1.7566590008 -1.8768857351 0.134938819 0 -2.0614285363 0.0409894533 -0.3046607206 0 -1.3860413845 -0.6201156778 -1.3693792617 0 -3.3743348942 -0.4583152283 -0.2006805198 0 -2.1225066932 1.4290339491 -0.6235796395