Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 5H2O-BF3/ CONF6 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2549;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2773;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070956/Gau-26950.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070956/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF6/ #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 5H2O-BF3/ CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0359 1.4798 0.9642 0.9896 1.476 0.9636 0.9636 1.7183 1.7015 1.0372 1.5065 0.9879 0.9643 0.9636 0.9631 1.3916 1.3923 1.3881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0636 107.0076 104.1136 103.7511 103.0677 101.7057 108.5574 115.3719 115.4282 103.7793 107.3975 105.0415 101.1566 105.6179 104.1088 107.7258 110.3821 107.6056 110.047 110.5618 110.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 16 14 14 5 16 14 14 -1 -1 -1 -1 -2 -2 -2 -2 179.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2542 179.1946 173.0464 179.8446 177.7968 180.1447 178.7805 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 57.5071 -73.9707 168.3621 36.8843 117.0175 9.4989 5.7722 -101.7463 43.018 154.4892 -63.4487 48.0225 -117.2353 131.9196 13.7482 -97.0969 162.0838 -77.7393 42.8568 -69.9292 50.2477 170.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 549.5729306622 19 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 37 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00163 0.00420 0.00566 0.00764 0.01314 0.01709 0.01985 0.02232 0.02565 0.03060 0.03179 0.03303 0.03723 0.04569 0.05010 0.05311 0.06026 0.06894 0.07370 0.07858 0.08893 0.09865 0.10026 0.10636 0.11278 0.11981 0.12513 0.12756 0.14089 0.14986 0.16001 0.24348 0.25146 0.25330 0.31722 0.39056 0.42344 0.45636 0.46392 0.48396 0.49382 0.49628 0.54534 0.54600 0.54765 0.54978 0.55822 0.57037 0.68330 0.71596 -3.01401399e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93857 2.89954 1.82586 1.86415 2.89154 1.83588 1.82509 3.34331 3.34497 1.94117 2.83080 1.86466 1.82557 1.83446 1.82504 2.65718 2.67454 2.63216 1.84458 1.91439 1.79405 1.83116 1.68782 1.93838 1.89728 1.99184 2.00252 1.77548 1.93498 1.84846 1.67192 1.94222 1.83146 1.88338 1.92315 1.88754 1.90651 1.94169 1.92120 3.08050 2.93401 3.10512 2.88729 3.10749 3.02896 3.16542 3.18063 0.69993 -1.56486 2.65464 0.38986 1.96610 0.09811 -0.01213 -1.88012 -0.04045 1.94967 -1.91347 0.07664 -1.76251 2.56518 0.46874 -1.48676 3.07687 -1.12604 0.97463 -1.00046 1.07981 -3.10271 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00016 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00011 -0.00006 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00004 -0.00012 -0.00001 0.00005 0.00002 0.00006 0.00001 -0.00001 -0.00003 0.00001 -0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00020 -0.00008 0.00001 0.00008 -0.00010 -0.00009 -0.00013 -0.00068 -0.00075 -0.00072 -0.00080 0.00052 0.00051 0.00043 0.00042 -0.00000 -0.00004 0.00003 -0.00001 -0.00024 -0.00020 -0.00007 -0.00003 0.00010 0.00009 0.00010 0.00025 0.00024 0.00024 0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00003 0.00007 0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00005 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00004 0.00007 0.00005 0.00002 0.00000 -0.00002 0.00006 0.00003 0.00001 -0.00000 -0.00005 -0.00006 -0.00015 -0.00016 -0.00017 -0.00018 0.00008 0.00008 0.00007 0.00007 0.00013 0.00014 0.00013 0.00014 0.00015 0.00014 0.00004 -0.00020 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00009 -0.00008 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00006 0.00001 0.00005 -0.00014 0.00002 0.00008 0.00003 0.00001 0.00006 -0.00005 -0.00004 0.00002 -0.00014 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00005 0.00021 -0.00004 0.00003 0.00012 -0.00003 -0.00005 -0.00011 -0.00067 -0.00077 -0.00067 -0.00077 0.00052 0.00051 0.00038 0.00036 -0.00015 -0.00019 -0.00014 -0.00019 -0.00016 -0.00012 -0.00000 0.00004 0.00023 0.00023 0.00022 0.00039 0.00039 0.00038 1.93861 2.89935 1.82586 1.86416 2.89155 1.83588 1.82508 3.34340 3.34489 1.94117 2.83078 1.86465 1.82557 1.83446 1.82504 2.65717 2.67454 2.63216 1.84456 1.91445 1.79407 1.83121 1.68769 1.93840 1.89737 1.99187 2.00253 1.77554 1.93493 1.84843 1.67194 1.94207 1.83146 1.88339 1.92315 1.88756 1.90651 1.94169 1.92118 3.08055 2.93422 3.10508 2.88732 3.10761 3.02894 3.16537 3.18052 0.69926 -1.56563 2.65397 0.38909 1.96662 0.09862 -0.01175 -1.87975 -0.04060 1.94947 -1.91361 0.07645 -1.76267 2.56505 0.46874 -1.48672 3.07710 -1.12581 0.97485 -1.00007 1.08020 -3.10233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001213 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.960018e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0258 1.5344 0.9662 0.9865 1.5301 0.9715 0.9658 1.7692 1.7701 1.0272 1.498 0.9867 0.966 0.9708 0.9658 1.4061 1.4153 1.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6865 109.6867 102.7918 104.9179 96.7051 111.0608 108.7063 114.1239 114.736 101.7273 110.8661 105.909 95.7942 111.2809 104.9347 107.9099 110.1882 108.1483 109.2351 111.2509 110.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 16 14 14 5 16 14 -1 -1 -1 -1 -2 -2 -2 176.4996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1064 177.9104 165.4297 178.0462 173.5468 181.3651 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 40.1031 -89.6597 152.0998 22.3371 112.6491 5.6213 -0.695 -107.7228 -2.3175 111.7076 -109.6339 4.3913 -100.9845 146.9738 26.8568 -85.1849 176.2919 -64.5174 55.8419 -57.322 61.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0172223060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8273,1.1355,-.509;1.9338,1.7755,.5176;1.6947,1.8228,1.4505;-3.4514,-.0576,1.0628;-2.7681,-.4022,1.6484;2.6777,1.1243,.4755;-3.5224,-.7279,.3742;.0513,.6121,-.6735;.8227,1.0982,-.179;-2.0883,1.8669,-.2548;-2.6461,1.2123,.2313;-2.5278,1.9879,-1.1046;3.8288,-.1143,.2857;3.348,-.7309,-.2774;3.8728,-.5602,1.1383;-.0298,-.8744,-.4423;1.0579,-1.4625,-1.0807;.0073,-1.1559,.9208;-1.221,-1.3212,-.9976; 0.000000 3.014502 0.000000 3.266911 0.964203 0.000000 3.283236 5.714646 5.492554 0.000000 3.284146 5.303666 4.990644 0.963604 0.000000 3.640652 0.989571 1.550770 6.269538 5.776049 0.000000 3.393502 6.004782 5.906140 0.963581 1.516061 6.471621 0.000000 1.035869 2.513145 2.945827 3.966365 3.790676 2.912078 3.957885 0.000000 1.683095 1.475959 1.985111 4.598430 4.299374 1.967233 4.745597 1.037248 0.000000 1.479764 4.096630 4.149875 2.701382 3.038592 4.878490 3.030703 2.515540 3.011738 0.000000 1.965183 4.623254 4.549921 1.718258 2.151667 5.330111 2.133711 2.907756 3.494833 0.987869 0.000000 1.993193 4.752043 4.938109 3.120027 3.653667 5.508083 3.248374 2.954728 3.587990 0.964279 1.549240 0.000000 4.885959 2.686266 3.108582 7.321723 6.742318 1.701483 7.377266 3.964427 3.274550 6.263322 6.609595 6.837941 0.000000 4.579357 2.985672 3.498644 6.962839 6.420572 2.111380 6.901242 3.581715 3.119747 6.025189 6.321731 6.526941 0.963552 0.000000 5.261153 3.098450 3.243488 7.341778 6.662353 2.169106 7.436435 4.388636 3.713306 6.585304 6.816175 7.244999 0.963124 1.519367 0.000000 2.163310 3.434967 3.719067 3.826155 3.477389 3.488206 3.589741 1.506497 2.165023 3.433210 3.413615 3.856266 3.999570 3.384910 4.222239 0.000000 3.260410 3.715671 4.195898 5.186728 4.817765 3.425879 4.861670 2.341530 2.725011 4.654615 4.753472 4.976207 3.370807 2.534769 3.696130 1.391629 0.000000 2.826882 3.530799 3.464129 3.631704 2.966606 3.539501 3.597359 2.381015 2.637289 3.861463 3.622769 4.517984 4.011414 3.574365 3.917102 1.392345 2.281154 0.000000 2.535506 4.673062 4.937469 3.288822 3.199861 4.832136 2.744143 2.336925 3.271110 3.386379 3.155866 3.559377 5.348195 4.662901 5.575571 1.388063 2.284781 2.283854 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8662,.9807,-.7397;1.8581,1.9314,.1331;1.6043,2.1804,1.0294;-3.4726,.0847,1.0444;-2.7871,-.0946,1.6974;2.623,1.3136,.2446;-3.5123,-.7262,.5254;.0311,.4643,-.7755;.7793,1.0761,-.3991;-2.1535,1.7067,-.6663;-2.6968,1.1603,-.0481;-2.5845,1.6169,-1.5243;3.8159,.1047,.3482;3.3632,-.6396,-.0635;3.8621,-.1348,1.2799;-.0056,-.9331,-.2138;1.1095,-1.6126,-.6951;.0212,-.8972,1.1778;-1.1738,-1.5349,-.661; 1.5246326 0.6596939 0.5503326 -24.64386 -24.64344 -24.64256 -19.15275 -19.14226 -19.14176 -19.13801 -19.13755 -6.85924 -1.20524 -1.15963 -1.15792 -1.05750 -1.03848 -1.03395 -1.02236 -1.01479 -0.58605 -0.57539 -0.54730 -0.54525 -0.54188 -0.54089 -0.53103 -0.50736 -0.49778 -0.44188 -0.42894 -0.42420 -0.41530 -0.41202 -0.40809 -0.40323 -0.39178 -0.38479 -0.37009 -0.36166 -0.34099 -0.33807 -0.33448 -0.33144 -0.00697 0.01115 0.02910 0.03262 0.07039 0.07822 0.08917 0.10854 0.12104 0.13000 0.13193 0.13579 0.14768 0.15637 0.15795 0.16200 0.17119 0.17556 0.18057 0.19472 0.20248 0.20894 0.21658 0.22903 0.23953 0.25028 0.25246 0.25831 0.26201 0.27087 0.27785 0.28061 0.28743 0.29682 0.29852 0.30927 0.31975 0.32353 0.33717 0.34721 0.35439 0.37018 0.38246 0.39415 0.41696 0.42941 0.45402 0.46977 0.49027 0.50334 0.50858 0.51238 0.51463 0.53888 0.54404 0.55939 0.56470 0.57053 0.59070 0.61657 0.64496 0.68126 0.68212 0.75298 0.91323 0.92022 0.94432 0.95561 0.96053 0.96334 0.97874 0.98235 1.00858 1.00975 1.01897 1.04241 1.05775 1.09255 1.09667 1.11076 1.15906 1.20888 1.22408 1.26036 1.27161 1.28985 1.30345 1.30804 1.32963 1.34706 1.35233 1.35763 1.37575 1.38252 1.39416 1.39717 1.41292 1.42508 1.43415 1.45248 1.45517 1.49734 1.50331 1.52510 1.55998 1.56679 1.57313 1.61438 1.63029 1.64020 1.66245 1.67333 1.69220 1.75827 1.77783 1.79866 1.88010 1.96232 1.96757 1.97772 2.00158 2.01029 2.02410 2.05210 2.07030 2.10144 2.13884 2.26838 2.30835 2.31215 2.34490 2.35377 2.40700 2.42049 2.60096 2.61070 2.63947 2.65113 2.67375 2.68597 2.77370 2.78362 2.84056 2.87853 3.08115 3.08394 3.11026 3.12055 3.13494 3.14385 3.16754 3.19752 3.22700 3.26782 3.30101 3.30437 3.31838 3.32195 3.46478 3.57241 3.65732 3.68427 3.69375 3.77732 3.80137 3.80230 3.80357 3.82031 3.83216 3.83976 3.86927 3.87666 3.88873 3.89778 3.90858 3.93279 3.96937 3.98015 4.10195 4.26345 4.27856 4.39388 4.64654 4.66073 4.97667 4.99197 4.99593 5.00379 5.09530 5.35518 5.37240 5.38368 5.39130 5.57968 5.59014 5.59946 5.65259 5.65713 5.82154 6.29380 6.32015 6.33655 6.37237 6.41484 6.44083 6.45094 6.57916 6.61183 14.56556 49.86812 49.87286 49.89735 49.92230 49.95900 66.82960 66.83941 66.84697 1-A. -0.7214 2.4089 2.8181 3.7769 -49.0372 -63.3278 -48.8196 -0.4817 14.0445 -0.6107 4.6910 -9.5996 4.9086 -0.4817 14.0445 -0.6107 -8.8525 -7.8863 6.4940 -0.9227 -30.1441 7.3860 2.9276 12.0936 12.5390 16.1819 -1732.1658 -598.1945 -196.7355 -18.0280 210.7843 6.5752 13.6544 37.7121 -3.2455 -354.5052 -224.9385 -113.3817 -27.6323 24.2721 -7.1857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; 0.000000 3.065719 0.000000 3.312246 0.966204 0.000000 3.201649 5.214498 4.931682 0.000000 2.897576 4.689500 4.497283 0.971507 0.000000 3.634017 0.986464 1.556298 5.567681 4.908059 0.000000 3.786712 6.055149 5.839895 0.965794 1.536122 6.371828 0.000000 1.025847 2.556786 3.033605 3.791675 3.245717 2.925296 4.372266 0.000000 1.668375 1.530136 2.066630 4.220959 3.671279 1.995701 4.945295 1.027222 0.000000 1.534372 4.174200 4.148309 2.735014 2.931658 4.879995 3.256207 2.558731 3.036059 0.000000 1.985801 4.528753 4.387299 1.769205 2.115487 5.122971 2.300198 2.903270 3.401934 0.986734 0.000000 2.084102 4.944928 5.020252 3.232434 3.496645 5.640617 3.508066 3.056826 3.702880 0.966049 1.558679 0.000000 4.767100 2.738919 3.224587 6.378515 5.544280 1.770081 7.060450 3.868353 3.243351 6.154435 6.258403 6.848054 0.000000 4.276769 2.926116 3.484910 5.867625 4.986604 2.102974 6.463207 3.328828 2.936834 5.716136 5.780443 6.337373 0.970754 0.000000 5.250616 3.257339 3.495566 6.394179 5.548137 2.303644 7.078355 4.428751 3.813580 6.542581 6.517842 7.294555 0.965768 1.535678 0.000000 2.133656 3.448232 3.866922 3.625771 2.823485 3.422801 4.022157 1.497994 2.141712 3.430874 3.386606 3.845101 3.710901 2.911331 4.107714 0.000000 3.269234 3.543898 4.156411 4.944390 4.071472 3.180333 5.339533 2.348756 2.623618 4.712771 4.758821 5.118647 2.865646 1.934270 3.368706 1.406119 0.000000 2.712624 3.684503 3.774707 2.852174 1.906239 3.591376 3.332283 2.389646 2.702698 3.646524 3.261016 4.245988 3.833042 3.161329 3.900160 1.415307 2.300330 0.000000 2.600892 4.712130 5.133816 3.711658 3.063822 4.773291 3.786168 2.341776 3.266144 3.545779 3.452979 3.624292 5.008148 4.139206 5.414055 1.392881 2.310207 2.301448 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9751,.828,-.9574;1.7033,2.0772,-.1424;1.361,2.5748,.6118;-2.8505,.1894,1.5577;-1.9979,-.2748,1.5193;2.3986,1.4814,.2247;-3.516,-.509,1.5115;-.0407,.4052,-.9791;.6404,1.0935,-.6362;-2.3686,1.4552,-.8184;-2.6996,1.0274,.0069;-2.9536,1.154,-1.5257;3.4614,.1283,.6403;2.8445,-.5689,.3655;3.5415,.0267,1.5974;.0391,-.9377,-.3201;1.3439,-1.4303,-.4992;-.2284,-.8189,1.0646;-.9021,-1.7716,-.9191; 1.3780432 0.7246716 0.6228266 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -2.83829138e-01 9.47743489e-01 1.10874454e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002942829 -0.003059795 -0.000546574 0.001777144 0.002223024 0.000130182 -0.000452784 0.000978025 0.002294023 -0.001503552 0.001900850 0.000587927 0.002120023 -0.000976448 0.002913815 0.000456355 0.000096720 -0.000263159 -0.000847813 -0.002483259 -0.002490478 -0.000247251 0.001655220 0.000148242 -0.002949662 -0.002893080 -0.001703108 -0.000950683 0.001954098 0.000642134 -0.000750156 -0.000302541 0.000833182 -0.001012323 0.001420358 -0.002012176 0.001626580 0.001932539 -0.000765333 -0.002487274 -0.002815283 -0.003250223 0.001092031 -0.001333767 0.003370401 0.000575749 0.007917132 -0.002154610 0.009123409 -0.002981275 -0.003232746 0.000273302 -0.000997257 0.009324818 -0.008785923 -0.002235263 -0.003826318 0.009324818 0.002973030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107228894785 -707.107229250438 -0.000000355654 -707.107229251566 -0.000000001127 -707.107229254249 -0.000000002683 -707.107229254341 -0.000000000092 -707.107229254 5 7.048354512744e+02 -2.792660197033e+03 8.234103763617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT11627.300S Fri Apr 21 22:40:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.586636 -0.766352 0.328534 -0.577914 0.300813 0.456597 0.302634 -0.936139 0.586999 -0.771590 0.451041 0.333696 -0.608732 0.317470 0.312719 0.931134 -0.425995 -0.406518 -0.415033 -0.00000 -24.65724 -24.65529 -24.65128 -19.16840 -19.13851 -19.13840 -19.13561 -19.13512 -6.87441 -1.21240 -1.16936 -1.16645 -1.06846 -1.03217 -1.02852 -1.01767 -1.01503 -0.59731 -0.58634 -0.55132 -0.54870 -0.54441 -0.53847 -0.52952 -0.51232 -0.50366 -0.44261 -0.43350 -0.43024 -0.41717 -0.41130 -0.41033 -0.40641 -0.39662 -0.39065 -0.38023 -0.37293 -0.34279 -0.33815 -0.33056 -0.32993 -0.00546 0.01618 0.02895 0.03298 0.07312 0.08529 0.08609 0.10522 0.12175 0.12908 0.13817 0.14589 0.14802 0.15446 0.16316 0.17150 0.17465 0.17838 0.18229 0.19507 0.20233 0.21050 0.22041 0.22239 0.22955 0.24963 0.25101 0.25437 0.26219 0.26484 0.27792 0.28071 0.28339 0.28908 0.29350 0.29966 0.31858 0.32824 0.33408 0.34329 0.34681 0.36189 0.37335 0.40679 0.42728 0.44323 0.44734 0.47556 0.48732 0.50321 0.50864 0.51531 0.52139 0.53370 0.53658 0.54916 0.55854 0.57828 0.58742 0.64134 0.65101 0.66355 0.68636 0.74810 0.91283 0.92527 0.94648 0.95127 0.96899 0.97819 0.98477 1.00038 1.01402 1.02003 1.02662 1.07215 1.07647 1.08451 1.08740 1.10201 1.16000 1.22178 1.23342 1.23761 1.25661 1.26265 1.29146 1.30297 1.32724 1.33070 1.34882 1.35553 1.36603 1.37191 1.38468 1.38798 1.39395 1.41443 1.42012 1.43074 1.46031 1.46905 1.49486 1.52597 1.55588 1.57360 1.58191 1.60138 1.62763 1.63560 1.64422 1.68265 1.69610 1.75891 1.77258 1.79255 1.85844 1.96646 1.97828 2.00125 2.01312 2.01490 2.01853 2.05582 2.08604 2.18690 2.19383 2.25666 2.28031 2.31383 2.35387 2.36687 2.38843 2.41242 2.59785 2.59982 2.62894 2.64929 2.67981 2.69393 2.73401 2.74937 2.82582 2.86154 3.08294 3.08624 3.10364 3.11302 3.12467 3.15223 3.16311 3.18615 3.22863 3.25940 3.29512 3.29828 3.32139 3.32318 3.44880 3.59942 3.66713 3.68870 3.69619 3.76927 3.77590 3.79236 3.80300 3.80452 3.83133 3.83813 3.87104 3.87982 3.88185 3.89152 3.90511 3.91407 3.95010 3.96683 4.08007 4.23630 4.25308 4.37300 4.63394 4.64810 4.98206 4.99307 4.99594 5.00519 5.07973 5.34028 5.36394 5.38696 5.39865 5.52572 5.60735 5.61362 5.64813 5.65115 5.75789 6.29320 6.32040 6.33898 6.36857 6.42431 6.44021 6.48319 6.59366 6.63695 14.53209 49.86337 49.86933 49.88332 49.90951 49.94944 66.81870 66.83340 66.84268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580541 -0.741020 0.326477 -0.646442 0.314134 0.434724 0.318404 -0.879747 0.582603 -0.752277 0.435385 0.334578 -0.647895 0.320507 0.317652 0.911572 -0.414831 -0.396317 -0.398047 -0.00000 -1.16732479e+00 9.72741221e-01 1.14714630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9670 2.4725 2.9158 4.8392 -45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541 7.9250 -8.3746 0.4495 3.9661 13.4468 -1.5541 -84.4884 4.0379 -0.7182 6.7232 -23.2915 16.9702 10.6897 0.8925 20.2105 20.1101 -1217.9440 -554.8795 -305.9272 28.8595 112.9432 18.0784 28.5593 72.1518 -12.3375 -335.5421 -196.3364 -141.1427 -36.8562 15.0254 8.8400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1072293 8.299E-9 4.812E-6 5.7168243,-4.4083074,-1.3085169,-1.7237104,10.063578,-3.9514257 C01 [X(B1F3H10O5)] -1.1144752 0.6041756 1.4204697 -0.000008023 0.000008354 0.000000360 -0.000009517 0.000000272 0.000006505 0.000004403 -0.000001619 0.000008352 -0.000002967 -0.000011428 -0.000007862 -0.000002330 0.000001559 -0.000004101 0.000001706 -0.000005064 0.000010601 -0.000002095 0.000000406 -0.000004255 0.000000876 0.000006831 0.000005500 0.000002249 -0.000004092 -0.000005874 0.000009762 -0.000002183 0.000004637 -0.000001430 0.000001170 -0.000003702 0.000000791 0.000000438 -0.000002178 0.000005779 -0.000002043 0.000002828 -0.000002503 0.000000200 -0.000000020 -0.000003095 0.000000565 0.000003135 0.000006475 0.000002167 0.000004503 -0.000000556 0.000002645 -0.000002895 -0.000001295 -0.000000558 -0.000009686 0.000001769 0.000002378 -0.000005849 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 5H2O-BF3/ CONF6 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; Optimization 5H2O-BF3/ CONF6 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0258 1.5344 0.9662 0.9865 1.5301 0.9715 0.9658 1.7692 1.7701 1.0272 1.498 0.9867 0.966 0.9708 0.9658 1.4061 1.4153 1.3929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6865 109.6867 102.7918 104.9179 96.7051 111.0608 108.7063 114.1239 114.736 101.7273 110.8661 105.909 95.7942 111.2809 104.9347 107.9099 110.1882 108.1483 109.2351 111.2509 110.0768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 16 14 14 5 16 14 14 -1 -1 -1 -1 -2 -2 -2 -2 176.4996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1064 177.9104 165.4297 178.0462 173.5468 181.3651 182.2366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 40.1031 -89.6597 152.0998 22.3371 112.6491 5.6213 -0.695 -107.7228 -2.3175 111.7076 -109.6339 4.3913 -100.9845 146.9738 26.8568 -85.1849 176.2919 -64.5174 55.8419 -57.322 61.8687 -177.772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00108 0.00272 0.00354 0.00553 0.00810 0.00895 0.00961 0.01061 0.01125 0.01273 0.01377 0.01541 0.02045 0.02156 0.02403 0.02520 0.02827 0.03005 0.03244 0.03411 0.03917 0.04291 0.04918 0.06737 0.06961 0.07285 0.07593 0.08208 0.08275 0.09398 0.10247 0.14196 0.17712 0.18807 0.26563 0.28421 0.31933 0.33527 0.35129 0.39467 0.45085 0.45259 0.49245 0.49802 0.52317 0.52386 0.52524 0.52575 0.61272 0.66454 Angle between quadratic step and forces= 70.36 degrees. 1 2 0.00050387 0.00000016 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93857 2.89954 1.82586 1.86415 2.89154 1.83588 1.82509 3.34331 3.34497 1.94117 2.83080 1.86466 1.82557 1.83446 1.82504 2.65718 2.67454 2.63216 1.84458 1.91439 1.79405 1.83116 1.68782 1.93838 1.89728 1.99184 2.00252 1.77548 1.93498 1.84846 1.67192 1.94222 1.83146 1.88338 1.92315 1.88754 1.90651 1.94169 1.92120 3.08050 2.93401 3.10512 2.88729 3.10749 3.02896 3.16542 3.18063 0.69993 -1.56486 2.65464 0.38986 1.96610 0.09811 -0.01213 -1.88012 -0.04045 1.94967 -1.91347 0.07664 -1.76251 2.56518 0.46874 -1.48676 3.07687 -1.12604 0.97463 -1.00046 1.07981 -3.10271 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00049 -0.00000 0.00000 0.00025 -0.00001 -0.00001 -0.00001 0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00043 0.00016 0.00005 -0.00012 0.00026 0.00013 0.00004 -0.00002 0.00019 -0.00019 -0.00003 -0.00019 -0.00050 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 0.00008 -0.00000 0.00001 0.00017 0.00005 0.00001 -0.00001 -0.00064 -0.00080 -0.00041 -0.00056 0.00074 0.00091 0.00015 0.00032 -0.00014 -0.00027 -0.00019 -0.00032 -0.00033 -0.00030 -0.00016 -0.00013 0.00041 0.00045 0.00042 0.00061 0.00066 0.00063 0.00011 -0.00049 -0.00000 0.00000 0.00025 -0.00001 -0.00001 -0.00001 0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00043 0.00016 0.00005 -0.00012 0.00026 0.00013 0.00004 -0.00002 0.00019 -0.00019 -0.00003 -0.00019 -0.00050 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 0.00008 -0.00000 0.00001 0.00017 0.00005 0.00001 -0.00001 -0.00064 -0.00080 -0.00041 -0.00056 0.00074 0.00091 0.00015 0.00032 -0.00014 -0.00027 -0.00019 -0.00032 -0.00033 -0.00030 -0.00016 -0.00013 0.00041 0.00045 0.00042 0.00061 0.00066 0.00063 1.93868 2.89905 1.82586 1.86415 2.89179 1.83587 1.82508 3.34331 3.34504 1.94109 2.83078 1.86466 1.82558 1.83446 1.82504 2.65717 2.67452 2.63219 1.84457 1.91482 1.79422 1.83122 1.68770 1.93863 1.89741 1.99188 2.00250 1.77566 1.93479 1.84843 1.67174 1.94172 1.83145 1.88340 1.92316 1.88754 1.90654 1.94167 1.92117 3.08054 2.93409 3.10512 2.88731 3.10766 3.02902 3.16543 3.18061 0.69929 -1.56566 2.65423 0.38929 1.96684 0.09902 -0.01198 -1.87980 -0.04059 1.94940 -1.91367 0.07632 -1.76284 2.56487 0.46858 -1.48689 3.07728 -1.12559 0.97505 -0.99984 1.08047 -3.10207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001853 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.161998e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.3151949685 19 19 19 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) -0.0178223904 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.065719 0.000000 3.312246 0.966204 0.000000 3.201649 5.214498 4.931682 0.000000 2.897576 4.689500 4.497283 0.971507 0.000000 3.634017 0.986464 1.556298 5.567681 4.908059 0.000000 3.786712 6.055149 5.839895 0.965794 1.536122 6.371828 0.000000 1.025847 2.556786 3.033605 3.791675 3.245717 2.925296 4.372266 0.000000 1.668375 1.530136 2.066630 4.220959 3.671279 1.995701 4.945295 1.027222 0.000000 1.534372 4.174200 4.148309 2.735014 2.931658 4.879995 3.256207 2.558731 3.036059 0.000000 1.985801 4.528753 4.387299 1.769205 2.115487 5.122971 2.300198 2.903270 3.401934 0.986734 0.000000 2.084102 4.944928 5.020252 3.232434 3.496645 5.640617 3.508066 3.056826 3.702880 0.966049 1.558679 0.000000 4.767100 2.738919 3.224587 6.378515 5.544280 1.770081 7.060450 3.868353 3.243351 6.154435 6.258403 6.848054 0.000000 4.276769 2.926116 3.484910 5.867625 4.986604 2.102974 6.463207 3.328828 2.936834 5.716136 5.780443 6.337373 0.970754 0.000000 5.250616 3.257339 3.495566 6.394179 5.548137 2.303644 7.078355 4.428751 3.813580 6.542581 6.517842 7.294555 0.965768 1.535678 0.000000 2.133656 3.448232 3.866922 3.625771 2.823485 3.422801 4.022157 1.497994 2.141712 3.430874 3.386606 3.845101 3.710901 2.911331 4.107714 0.000000 3.269234 3.543898 4.156411 4.944390 4.071472 3.180333 5.339533 2.348756 2.623618 4.712771 4.758821 5.118647 2.865646 1.934270 3.368706 1.406119 0.000000 2.712624 3.684503 3.774707 2.852174 1.906239 3.591376 3.332283 2.389646 2.702698 3.646524 3.261016 4.245988 3.833042 3.161329 3.900160 1.415307 2.300330 0.000000 2.600892 4.712130 5.133816 3.711658 3.063822 4.773291 3.786168 2.341776 3.266144 3.545779 3.452979 3.624292 5.008148 4.139206 5.414055 1.392881 2.310207 2.301448 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9751,.828,-.9574;1.7033,2.0772,-.1424;1.361,2.5748,.6118;-2.8505,.1894,1.5577;-1.9979,-.2748,1.5193;2.3986,1.4814,.2247;-3.516,-.509,1.5115;-.0407,.4052,-.9791;.6404,1.0935,-.6362;-2.3686,1.4552,-.8184;-2.6996,1.0274,.0069;-2.9536,1.154,-1.5257;3.4614,.1283,.6403;2.8445,-.5689,.3655;3.5415,.0267,1.5974;.0391,-.9377,-.3201;1.3439,-1.4303,-.4992;-.2284,-.8189,1.0646;-.9021,-1.7716,-.9191; 1.3780432 0.7246716 0.6228266 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= 258 RedAO= T EigKep= 2.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107229254327 -707.107229254 1 7.048354396319e+02 -2.792660191763e+03 8.234103827342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.68D+01 1.12D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.53D+00 1.52D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.32D-02 2.21D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.47D-05 9.30D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.60D-07 4.00D-05. 34 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-10 1.37D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.74D-13 4.24D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.74D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 325 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.628 -0.568 68.517 1.743 -0.093 67.060 70.323 -0.099 64.556 1.937 0.651 64.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2389.700S Fri Apr 21 22:45:07 2023 -24.65724 -24.65529 -24.65128 -19.16840 -19.13850 -19.13840 -19.13561 -19.13512 -6.87441 -1.21240 -1.16936 -1.16645 -1.06846 -1.03217 -1.02852 -1.01767 -1.01503 -0.59731 -0.58634 -0.55132 -0.54870 -0.54441 -0.53847 -0.52952 -0.51232 -0.50366 -0.44261 -0.43350 -0.43024 -0.41717 -0.41130 -0.41033 -0.40641 -0.39662 -0.39065 -0.38023 -0.37293 -0.34279 -0.33815 -0.33056 -0.32993 -0.00546 0.01618 0.02895 0.03298 0.07312 0.08529 0.08609 0.10522 0.12175 0.12908 0.13817 0.14589 0.14802 0.15446 0.16316 0.17150 0.17465 0.17838 0.18229 0.19507 0.20233 0.21050 0.22041 0.22239 0.22955 0.24963 0.25101 0.25437 0.26219 0.26484 0.27792 0.28071 0.28339 0.28908 0.29350 0.29966 0.31858 0.32824 0.33408 0.34329 0.34681 0.36189 0.37335 0.40679 0.42728 0.44323 0.44734 0.47556 0.48732 0.50321 0.50864 0.51531 0.52139 0.53370 0.53658 0.54916 0.55854 0.57828 0.58742 0.64134 0.65101 0.66355 0.68636 0.74810 0.91283 0.92527 0.94648 0.95127 0.96899 0.97819 0.98477 1.00038 1.01402 1.02003 1.02662 1.07215 1.07648 1.08451 1.08740 1.10201 1.16000 1.22178 1.23342 1.23761 1.25661 1.26265 1.29146 1.30297 1.32724 1.33070 1.34882 1.35553 1.36603 1.37191 1.38468 1.38798 1.39395 1.41443 1.42012 1.43074 1.46031 1.46905 1.49486 1.52597 1.55588 1.57360 1.58191 1.60138 1.62763 1.63560 1.64422 1.68265 1.69610 1.75891 1.77258 1.79255 1.85844 1.96646 1.97828 2.00125 2.01312 2.01490 2.01853 2.05582 2.08604 2.18690 2.19383 2.25666 2.28031 2.31383 2.35387 2.36687 2.38843 2.41242 2.59785 2.59982 2.62894 2.64929 2.67981 2.69393 2.73401 2.74937 2.82582 2.86154 3.08294 3.08624 3.10364 3.11302 3.12467 3.15223 3.16311 3.18615 3.22863 3.25940 3.29512 3.29828 3.32140 3.32318 3.44880 3.59942 3.66713 3.68870 3.69619 3.76927 3.77590 3.79236 3.80300 3.80452 3.83132 3.83813 3.87104 3.87982 3.88185 3.89152 3.90511 3.91407 3.95010 3.96683 4.08007 4.23630 4.25308 4.37300 4.63394 4.64810 4.98206 4.99307 4.99594 5.00519 5.07973 5.34028 5.36394 5.38696 5.39865 5.52572 5.60735 5.61362 5.64813 5.65115 5.75789 6.29320 6.32040 6.33898 6.36857 6.42431 6.44021 6.48319 6.59366 6.63695 14.53209 49.86337 49.86933 49.88332 49.90952 49.94945 66.81870 66.83340 66.84268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580541 -0.741019 0.326477 -0.646442 0.314134 0.434723 0.318404 -0.879746 0.582603 -0.752277 0.435385 0.334578 -0.647894 0.320506 0.317652 0.911572 -0.414832 -0.396317 -0.398047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.020181 -0.013905 0.283398 0.017686 -0.009736 0.911572 -0.414832 -0.396317 -0.398047 0.00000 -1.16732444e+00 9.72742015e-01 1.14714512e+00 7.46280509e+01 -5.67726668e-01 6.85167528e+01 1.74320516e+00 -9.28359315e-02 6.70598009e+01 -20.0099 -0.0009 -0.0007 0.0006 5.0222 13.7683 23.8090 32.7069 46.0596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3009 30.6408 45.3745 67.5798 88.2734 98.4467 127.3289 139.0924 209.8941 221.3588 242.7642 244.3429 246.6462 249.3808 296.9559 322.7601 342.7566 360.4508 377.5722 395.7471 463.9431 476.1341 494.7752 500.6909 513.5277 517.2880 530.1650 737.1313 808.9461 820.2487 926.1475 983.2383 998.2843 1031.3192 1157.6424 1316.3112 1597.7406 1599.7648 1620.9849 1628.0771 1722.5851 2527.7333 2678.1971 3370.6838 3374.8168 3693.0155 3710.2640 3816.1323 3818.4899 3830.9921 3834.5716 5.7373 5.5989 9.5966 5.3462 7.9321 7.8986 6.3657 6.7118 6.6446 5.6084 1.8471 1.7299 1.7416 2.2235 1.0984 1.1399 3.5533 1.4677 2.3912 1.4127 1.5188 1.4326 1.9408 4.9438 1.4227 2.0647 1.3103 11.0848 1.0701 1.0739 10.1469 2.6123 1.4687 5.0947 1.1313 1.1498 1.0780 1.0788 1.0728 1.0694 1.0596 1.1310 1.0548 1.0650 1.0651 1.0551 1.0537 1.0667 1.0668 1.0731 1.0743 0.0015 0.0031 0.0116 0.0144 0.0364 0.0451 0.0608 0.0765 0.1725 0.1619 0.0641 0.0609 0.0624 0.0815 0.0571 0.0700 0.2460 0.1124 0.2008 0.1304 0.1926 0.1913 0.2799 0.7302 0.2211 0.3255 0.2170 3.5487 0.4126 0.4257 5.1280 1.4880 0.8623 3.1927 0.8933 1.1738 1.6214 1.6266 1.6609 1.6701 1.8526 4.2578 4.4578 7.1289 7.1473 8.4783 8.5465 9.1527 9.1645 9.2789 9.3070 5.9019 10.1268 7.8753 8.8489 5.0242 2.9447 28.3055 9.3666 106.0984 46.8081 26.7675 156.7467 65.5480 83.6611 51.8901 72.3739 57.2928 319.1238 199.3805 80.8155 184.1820 268.8483 129.3098 88.9695 57.9443 191.0031 184.6644 3.0666 262.7998 188.4430 573.3824 263.5988 405.3501 444.9192 463.7779 77.1642 117.1472 119.8287 98.4237 144.9814 143.0929 4121.5557 1582.2929 1100.0176 1074.8002 377.3558 294.1105 147.2874 144.7851 203.3504 196.5316 -0.04 0.01 -0.02 0.06 -0.03 -0.22 0.03 0.14 -0.34 0.11 -0.02 0.11 0.11 -0.02 0.07 -0.06 -0.05 -0.03 0.11 -0.03 0.15 -0.04 0.00 -0.10 -0.00 -0.00 -0.16 -0.02 -0.00 0.09 0.02 -0.01 0.10 -0.07 0.02 0.12 -0.20 -0.04 0.36 -0.14 -0.06 0.29 -0.42 0.05 0.39 0.02 0.02 -0.07 0.01 0.03 -0.14 0.09 0.04 -0.06 -0.01 -0.01 -0.00 -0.03 -0.07 -0.08 -0.17 0.02 0.23 -0.24 -0.12 0.29 0.22 0.29 0.11 0.19 0.24 0.05 -0.14 0.01 0.17 0.18 0.32 0.37 -0.00 -0.03 -0.02 -0.07 -0.01 0.08 -0.05 -0.11 -0.15 0.01 0.02 -0.06 -0.06 -0.28 -0.08 -0.08 0.01 0.02 -0.05 0.00 -0.02 -0.05 -0.07 0.01 0.02 -0.04 -0.05 0.01 -0.03 -0.09 0.05 -0.07 -0.04 0.01 -0.03 -0.05 0.03 0.02 -0.10 -0.01 0.01 0.18 -0.04 -0.10 0.24 0.03 -0.21 -0.17 0.10 -0.09 -0.05 -0.04 -0.06 0.12 0.13 -0.30 -0.21 0.05 0.06 -0.05 0.00 0.07 0.01 -0.05 -0.12 -0.15 -0.01 -0.18 -0.17 0.01 -0.19 -0.17 -0.07 -0.14 -0.03 -0.06 -0.12 -0.08 -0.06 -0.22 -0.04 0.02 0.10 0.04 -0.07 -0.06 -0.16 0.29 0.25 0.07 -0.19 0.16 0.28 0.04 -0.06 -0.04 -0.20 0.05 0.04 -0.33 -0.07 0.06 0.04 -0.03 -0.09 0.05 -0.02 -0.09 -0.16 0.10 0.04 0.05 -0.02 -0.29 0.02 -0.12 -0.07 -0.01 -0.09 -0.05 0.23 0.26 0.11 0.16 0.19 0.06 0.09 0.56 0.09 -0.14 0.12 -0.03 -0.09 0.10 -0.07 -0.14 0.08 -0.04 0.01 -0.09 -0.00 0.00 -0.12 -0.02 0.07 -0.01 0.00 -0.02 -0.11 0.08 0.04 -0.05 -0.18 -0.09 -0.13 0.15 -0.25 -0.35 0.22 -0.13 -0.02 0.19 -0.14 -0.04 0.19 -0.06 -0.13 0.09 -0.14 -0.00 0.13 0.04 -0.05 -0.33 0.01 -0.07 -0.22 0.06 -0.07 0.12 0.07 -0.06 0.13 -0.05 0.06 0.17 0.11 -0.06 0.00 0.10 -0.07 0.05 0.20 -0.07 -0.01 0.01 0.05 -0.10 0.03 0.03 0.09 -0.09 0.34 -0.15 0.07 -0.08 -0.02 -0.24 0.00 0.03 -0.07 -0.23 0.04 -0.01 -0.21 0.06 -0.01 0.06 -0.15 0.01 0.11 -0.16 -0.04 -0.21 -0.00 0.03 0.03 -0.16 -0.25 -0.01 0.02 -0.20 -0.03 -0.02 -0.17 0.21 -0.03 -0.18 0.18 -0.05 -0.20 0.30 -0.04 0.20 -0.09 0.06 0.20 -0.11 0.11 0.22 -0.04 0.06 -0.01 0.00 0.02 0.07 0.25 -0.11 0.10 -0.02 0.04 0.10 -0.19 0.13 0.01 0.00 -0.05 -0.00 -0.09 0.01 -0.04 -0.08 -0.01 0.17 -0.08 -0.02 0.18 -0.05 -0.09 0.07 0.01 0.02 0.19 -0.09 0.02 -0.01 -0.03 -0.05 0.02 -0.07 -0.02 -0.01 0.02 -0.02 0.03 -0.01 -0.02 -0.03 0.01 -0.01 0.33 0.26 0.18 0.47 0.12 0.22 0.29 0.37 0.19 -0.09 -0.04 -0.04 -0.14 -0.11 -0.03 -0.07 -0.01 -0.03 -0.20 0.06 -0.01 -0.03 0.05 -0.06 -0.03 -0.03 -0.01 -0.02 -0.03 -0.00 0.41 -0.17 -0.08 0.45 -0.09 -0.23 -0.05 -0.06 -0.02 0.47 -0.23 0.02 -0.04 0.03 -0.01 -0.03 0.04 -0.01 -0.04 0.06 -0.04 0.05 -0.02 -0.05 -0.07 0.07 -0.02 -0.11 -0.12 -0.07 -0.21 -0.06 0.00 -0.02 -0.11 -0.08 -0.05 0.06 0.02 -0.02 0.10 0.22 -0.18 0.09 0.01 0.05 -0.00 -0.04 -0.21 0.00 0.07 -0.00 0.29 -0.00 -0.04 0.25 0.01 0.07 0.10 -0.22 0.03 0.01 -0.03 -0.03 0.30 0.01 -0.01 0.17 -0.21 -0.14 -0.02 -0.03 -0.18 -0.05 -0.09 0.18 -0.23 0.20 0.17 -0.21 0.24 0.14 -0.17 0.21 0.14 -0.15 0.06 -0.02 0.02 -0.02 0.07 -0.26 0.06 -0.07 -0.00 -0.02 -0.05 0.09 -0.05 -0.07 0.00 -0.01 -0.04 -0.09 0.05 0.02 -0.03 -0.12 -0.03 0.32 -0.02 -0.08 0.29 -0.03 -0.03 -0.11 0.20 -0.00 -0.04 0.02 -0.04 0.36 0.01 0.02 -0.16 0.26 -0.00 -0.03 -0.04 -0.07 -0.01 -0.06 -0.08 0.18 -0.20 -0.13 0.17 -0.24 -0.11 0.28 -0.21 0.15 -0.17 0.07 0.01 0.01 -0.08 0.02 -0.32 0.06 -0.00 -0.07 0.00 -0.01 -0.06 0.00 -0.00 -0.00 -0.02 0.01 -0.08 0.02 -0.04 0.03 -0.02 0.03 -0.01 0.01 0.00 0.08 -0.07 -0.01 -0.04 0.09 0.01 -0.00 0.05 -0.03 -0.02 0.11 0.02 -0.05 -0.23 -0.03 -0.00 0.00 -0.02 -0.02 -0.01 0.13 -0.01 -0.08 0.10 0.07 -0.05 0.13 -0.07 -0.07 -0.06 0.02 -0.01 -0.16 -0.06 0.43 0.77 -0.02 -0.09 -0.03 0.01 -0.00 -0.01 0.08 -0.04 -0.02 -0.03 0.01 -0.03 -0.02 0.03 0.03 -0.02 0.01 0.06 0.04 0.02 0.02 0.12 -0.05 0.01 0.03 -0.09 -0.03 -0.03 -0.06 -0.01 0.03 0.12 -0.05 0.05 0.44 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.12 0.02 0.07 -0.13 -0.10 0.01 -0.12 0.15 0.02 -0.05 0.02 -0.00 -0.12 -0.06 0.37 0.70 -0.05 -0.07 0.02 -0.03 -0.01 0.00 -0.07 0.01 0.02 0.03 -0.02 0.02 -0.02 -0.01 -0.04 0.03 -0.01 0.12 0.00 0.06 0.16 -0.06 0.12 0.00 -0.03 -0.01 -0.06 -0.13 -0.01 0.11 -0.06 -0.01 -0.09 0.01 0.76 -0.04 -0.00 -0.01 -0.02 -0.05 -0.01 0.07 -0.01 -0.03 -0.07 -0.12 -0.15 0.10 0.23 -0.16 -0.04 0.06 -0.02 0.03 0.06 -0.17 -0.33 0.10 0.01 -0.03 -0.01 -0.00 -0.02 0.05 -0.04 -0.04 0.01 -0.01 -0.01 -0.07 0.04 0.01 -0.01 0.00 -0.18 -0.05 -0.08 -0.21 0.00 -0.13 -0.02 -0.01 -0.03 -0.08 -0.13 0.01 -0.13 0.03 -0.04 -0.12 0.04 0.79 0.02 0.01 0.02 0.02 0.05 0.02 0.09 -0.03 -0.01 -0.05 -0.15 -0.13 0.12 0.24 -0.14 0.05 -0.07 0.02 -0.01 -0.04 0.10 0.17 -0.07 0.01 0.02 0.05 0.01 0.02 0.03 0.02 0.03 -0.03 0.03 -0.01 0.10 -0.02 -0.01 -0.00 -0.01 -0.00 0.05 -0.00 0.01 -0.35 0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.04 -0.30 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.01 -0.05 -0.02 -0.15 -0.09 0.45 -0.10 0.67 0.07 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.06 -0.03 -0.01 0.00 -0.01 0.01 0.09 0.08 -0.01 -0.04 0.02 0.00 0.25 0.53 0.16 -0.00 -0.02 -0.00 0.43 -0.42 -0.03 -0.03 -0.00 0.01 -0.06 0.01 0.03 0.03 -0.04 0.01 -0.14 -0.13 -0.11 -0.08 0.42 -0.10 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.02 0.01 0.01 0.01 0.00 -0.03 -0.09 0.08 0.23 -0.08 -0.03 -0.01 0.29 0.35 -0.10 0.01 -0.02 0.00 -0.02 -0.05 -0.06 -0.03 -0.00 -0.05 -0.03 0.01 0.13 -0.06 0.08 0.20 -0.07 0.08 0.27 0.06 0.03 -0.02 0.03 0.09 0.01 0.36 -0.44 -0.07 0.02 -0.02 -0.01 0.00 -0.07 0.19 -0.02 0.29 0.03 -0.00 0.01 -0.02 -0.07 -0.13 -0.09 -0.02 0.18 -0.02 0.11 -0.10 -0.06 -0.15 -0.09 -0.12 0.01 -0.01 0.03 0.32 0.35 -0.07 0.03 -0.00 0.02 -0.15 -0.32 -0.08 -0.03 -0.04 0.04 -0.26 0.29 -0.20 -0.09 -0.01 -0.02 -0.20 0.02 0.05 0.03 -0.04 -0.03 0.02 0.00 -0.01 -0.32 0.44 0.05 0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.07 0.11 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.06 0.07 0.01 0.01 0.00 0.03 -0.05 0.18 -0.05 -0.11 -0.06 -0.03 0.01 0.28 0.47 -0.16 0.02 0.01 0.01 -0.01 -0.03 -0.10 -0.01 0.05 0.05 -0.02 0.06 -0.17 0.17 0.02 0.03 0.09 0.08 0.20 -0.03 -0.04 0.01 -0.04 -0.10 -0.03 -0.31 0.46 0.03 0.02 -0.03 -0.02 -0.08 -0.02 0.15 -0.11 0.28 0.03 0.03 0.00 -0.00 0.03 0.03 -0.10 -0.13 -0.01 -0.03 -0.01 -0.03 0.11 0.01 -0.01 -0.00 -0.02 -0.02 0.04 0.32 0.55 -0.19 -0.02 -0.00 -0.02 0.06 0.14 0.12 -0.03 0.04 0.15 0.11 -0.15 0.20 0.00 -0.03 -0.08 -0.07 -0.03 0.04 -0.01 0.05 0.01 0.08 0.08 0.07 0.22 -0.46 0.04 0.01 -0.02 -0.02 -0.13 0.06 0.10 -0.16 0.25 0.02 -0.01 -0.02 -0.02 0.02 0.03 0.05 0.04 -0.04 -0.02 -0.05 0.01 0.00 0.12 0.06 -0.11 0.00 -0.01 -0.00 -0.14 -0.01 -0.07 0.01 -0.00 -0.03 -0.02 -0.13 0.80 0.06 0.10 0.08 -0.05 0.06 -0.02 0.07 0.00 0.00 0.11 -0.03 0.02 -0.02 0.01 -0.02 0.23 -0.17 -0.00 -0.15 0.06 0.08 0.02 -0.00 -0.00 -0.24 0.21 0.03 -0.04 0.02 0.01 -0.07 0.00 0.03 -0.08 0.04 -0.01 0.04 0.01 0.05 0.02 -0.05 -0.06 -0.05 -0.03 -0.12 -0.02 0.03 -0.00 0.27 0.04 0.12 -0.00 -0.01 -0.02 0.01 -0.01 0.41 -0.11 -0.20 -0.16 0.02 -0.04 0.10 -0.02 0.02 -0.07 -0.12 0.09 -0.03 0.01 0.02 -0.02 0.20 0.04 0.08 -0.13 -0.11 0.15 -0.03 0.01 0.01 0.52 -0.45 -0.04 0.09 -0.01 -0.01 0.03 0.04 0.04 -0.02 -0.03 -0.03 -0.05 -0.04 0.04 0.06 0.03 0.03 -0.01 0.02 -0.01 0.05 -0.01 0.02 -0.47 0.13 -0.31 -0.00 0.00 0.01 0.01 0.05 -0.38 -0.18 0.02 0.49 0.02 -0.02 0.00 -0.02 -0.02 -0.09 0.05 -0.03 -0.22 0.00 -0.01 0.01 -0.10 0.06 0.00 0.05 -0.01 -0.03 0.02 -0.02 -0.03 -0.05 -0.00 0.10 -0.17 0.29 0.02 0.00 0.04 0.07 -0.07 -0.03 -0.06 -0.03 -0.02 0.12 0.10 0.04 -0.02 -0.03 0.32 0.04 -0.01 -0.02 -0.01 -0.17 -0.01 -0.09 0.01 0.02 0.02 -0.04 -0.08 0.14 -0.08 -0.03 0.11 -0.06 0.09 -0.21 -0.02 0.29 -0.08 0.09 0.24 -0.06 -0.00 -0.01 0.02 -0.15 -0.35 -0.21 0.33 0.14 -0.32 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.06 0.01 -0.02 0.17 -0.12 -0.11 -0.09 0.13 0.07 -0.16 -0.12 0.06 -0.10 0.14 -0.04 -0.01 0.11 0.03 0.01 0.01 -0.35 0.05 -0.19 0.02 0.00 -0.00 -0.03 -0.12 0.44 -0.20 -0.07 0.32 -0.06 0.09 -0.15 -0.05 -0.03 0.06 0.01 -0.05 -0.06 -0.02 0.01 0.01 -0.07 -0.25 -0.15 0.22 0.07 -0.21 -0.01 -0.01 -0.02 0.28 -0.28 0.04 -0.09 0.22 0.01 0.03 -0.04 -0.01 0.08 -0.00 0.00 -0.03 0.03 -0.05 -0.05 0.02 0.01 0.17 0.04 0.01 -0.02 0.03 -0.01 0.04 0.07 -0.01 -0.00 0.01 0.02 -0.01 0.02 -0.38 -0.13 -0.11 -0.00 -0.01 0.03 -0.07 0.11 -0.01 0.00 0.12 -0.02 0.08 -0.01 -0.01 0.03 -0.14 -0.08 -0.07 0.15 0.03 -0.13 -0.03 -0.00 -0.00 0.58 -0.53 -0.03 0.02 0.08 0.00 -0.07 -0.03 -0.00 -0.09 0.10 0.04 0.08 0.02 0.04 -0.04 -0.09 -0.08 0.01 -0.01 0.07 -0.03 -0.00 0.00 0.33 0.04 0.14 0.02 0.01 0.02 -0.03 -0.09 0.07 0.13 0.03 -0.23 -0.06 0.11 -0.22 -0.00 -0.05 -0.06 -0.04 -0.04 -0.01 -0.03 0.02 0.04 -0.24 -0.36 -0.24 0.49 0.03 -0.40 -0.00 0.01 0.01 -0.12 0.13 -0.03 0.06 -0.13 -0.01 0.01 -0.01 0.04 -0.00 -0.00 -0.03 -0.02 0.00 0.05 0.03 0.03 -0.01 -0.06 0.36 -0.12 -0.01 -0.01 -0.01 -0.01 -0.04 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.10 -0.16 -0.18 0.02 -0.00 -0.00 0.01 -0.02 0.38 -0.15 -0.00 0.36 -0.07 0.02 -0.01 -0.00 0.14 -0.12 -0.01 -0.03 0.00 0.03 0.01 -0.00 0.00 -0.10 0.09 0.00 -0.00 -0.02 0.00 -0.02 -0.09 -0.01 0.35 -0.12 -0.05 -0.07 0.05 0.37 -0.25 -0.21 -0.16 -0.00 0.03 0.28 -0.01 -0.02 0.01 -0.04 0.05 -0.05 0.02 -0.01 -0.02 -0.00 -0.06 0.25 0.34 0.36 -0.05 -0.03 0.03 -0.01 0.00 0.01 -0.03 0.12 -0.09 -0.03 0.01 -0.03 -0.00 -0.46 0.56 0.10 0.02 0.08 -0.06 -0.02 -0.00 -0.00 0.12 -0.12 -0.00 0.01 0.03 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.01 0.11 -0.10 -0.01 -0.03 0.02 -0.09 0.05 -0.08 -0.01 0.01 0.01 0.00 0.04 -0.17 0.51 0.55 -0.06 0.02 -0.02 0.01 -0.03 -0.00 0.00 0.09 -0.12 -0.00 -0.01 0.02 -0.01 0.35 -0.38 -0.06 -0.07 -0.03 0.06 -0.02 -0.01 -0.00 0.18 -0.18 -0.00 0.01 0.04 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.09 -0.25 -0.11 0.03 0.04 0.01 0.10 0.04 0.05 -0.01 0.00 0.00 0.01 -0.02 0.08 -0.12 -0.14 0.01 -0.04 0.03 -0.00 0.03 -0.27 0.10 0.14 -0.11 -0.05 -0.04 0.03 0.01 -0.05 -0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.60 -0.56 0.06 -0.06 0.02 -0.03 -0.02 0.20 -0.04 -0.08 -0.00 0.16 0.35 0.15 -0.02 0.01 0.02 0.20 0.12 0.05 0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.10 -0.13 -0.06 0.02 -0.02 0.00 -0.01 -0.04 0.02 0.41 -0.15 -0.63 -0.00 -0.01 -0.01 0.03 0.01 0.01 -0.07 0.04 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.18 0.19 0.23 0.09 -0.04 -0.02 0.02 -0.01 -0.08 -0.01 -0.03 -0.03 -0.11 -0.26 -0.43 0.03 -0.00 -0.02 -0.19 -0.10 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.09 0.12 0.05 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.39 0.12 0.63 -0.00 0.00 0.02 -0.15 0.10 0.01 0.13 -0.06 -0.06 -0.00 -0.00 0.00 0.04 -0.04 -0.00 0.01 0.03 0.00 -0.13 0.09 0.10 0.05 -0.02 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.19 -0.44 -0.13 0.01 -0.02 0.01 -0.06 0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.20 0.19 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.21 0.39 -0.32 -0.00 0.02 0.01 0.01 -0.06 -0.02 0.05 -0.05 -0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.00 0.44 0.22 0.24 -0.09 0.02 -0.00 -0.01 -0.01 -0.05 -0.14 -0.13 -0.09 0.02 0.07 0.73 0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.08 -0.06 0.04 0.01 -0.01 0.00 -0.00 -0.01 -0.06 -0.04 -0.24 0.54 -0.00 0.01 -0.02 0.17 -0.14 -0.02 -0.14 0.04 0.07 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.19 0.58 -0.47 -0.00 0.01 -0.01 0.04 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.09 -0.06 0.04 -0.00 0.00 0.00 -0.04 -0.01 -0.00 0.19 -0.45 0.33 -0.01 -0.02 0.01 -0.07 0.13 0.05 0.05 0.02 -0.05 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.10 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.00 0.36 0.64 0.04 0.00 -0.00 -0.00 -0.49 0.46 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.03 0.05 -0.04 -0.05 -0.22 0.69 -0.42 -0.54 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.09 0.06 0.01 -0.00 0.03 -0.20 0.12 -0.17 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.06 -0.14 -0.32 -0.00 -0.01 0.03 0.00 -0.01 -0.00 -0.11 0.11 0.01 -0.05 -0.03 -0.00 0.51 0.26 0.36 0.29 0.27 -0.37 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.08 0.02 -0.02 -0.00 -0.05 0.36 -0.24 0.32 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.09 0.30 0.61 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.05 -0.03 -0.01 0.00 0.28 0.14 0.19 0.16 0.14 -0.20 0.00 -0.00 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.31 0.58 0.11 0.00 -0.01 -0.01 0.02 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.10 0.10 0.00 0.00 -0.00 0.01 -0.06 0.00 -0.51 0.49 -0.06 0.01 -0.00 -0.00 -0.09 -0.02 -0.05 -0.07 -0.03 0.07 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.60 -0.26 -0.01 0.00 0.01 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 -0.00 -0.09 -0.02 -0.02 0.51 0.48 0.25 0.00 -0.01 0.00 0.02 0.03 -0.04 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.67 -0.31 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.02 0.00 0.00 -0.00 -0.02 0.05 0.02 -0.45 -0.45 -0.20 0.00 -0.00 0.00 0.02 0.03 -0.04 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.00 0.01 -0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.05 -0.34 -0.41 0.84 -0.04 -0.01 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 -0.03 -0.04 0.05 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.71 -0.59 0.36 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.02 0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.00 0.85 -0.43 -0.03 0.00 -0.00 0.00 -0.21 -0.18 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.05 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.03 0.04 0.02 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.05 0.02 0.00 0.04 -0.04 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 0.59 0.67 0.29 -0.05 0.01 -0.31 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.05 -0.36 0.52 0.76 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.05 -0.04 -0.04 0.04 0.59 0.30 0.74 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.03 -0.00 0.22 -0.14 -0.01 -0.00 0.00 -0.00 0.68 0.68 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.06 0.19 0.22 0.07 0.09 -0.09 0.94 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 158.05734 1309.64048 2490.42615 2897.66260 0.99993 0.00544 0.01055 -0.00505 0.99932 -0.03663 -0.01075 0.03658 0.99927 asymmetric 1 0.06614 0.03478 0.02989 1.37804 0.72467 0.62283 354265.2 30.65 44.09 65.28 97.23 127.01 141.64 183.20 200.12 301.99 318.49 349.28 351.55 354.87 358.80 427.25 464.38 493.15 518.61 543.24 569.39 667.51 685.05 711.87 720.38 738.85 744.26 762.79 1060.57 1163.89 1180.16 1332.52 1414.66 1436.31 1483.84 1665.59 1893.88 2298.79 2301.70 2332.24 2342.44 2478.42 3636.84 3853.33 4849.66 4855.61 5313.43 5338.24 5490.56 5493.96 5511.94 5517.09 0.134932 0.151271 0.152215 0.090384 -706.972297 -706.955959 -706.955014 -707.016845 94.924 54.760 130.133 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.625 93.146 48.798 58.425 1 0.593 1.985 6.509 2 0.594 1.984 5.787 3 0.595 1.979 5.009 4 0.598 1.970 4.223 5 0.601 1.957 3.698 6 0.604 1.950 3.485 7 0.611 1.926 2.986 8 0.615 1.914 2.816 9 0.642 1.826 2.045 10 0.648 1.809 1.948 11 0.659 1.775 1.783 12 0.660 1.772 1.771 13 0.661 1.768 1.754 14 0.662 1.764 1.735 15 0.691 1.679 1.434 16 0.708 1.630 1.296 17 0.722 1.590 1.199 18 0.735 1.554 1.120 19 0.748 1.518 1.049 20 0.762 1.479 0.978 21 0.821 1.330 0.755 22 0.833 1.303 0.721 23 0.850 1.262 0.671 24 0.856 1.248 0.656 25 0.869 1.220 0.625 26 0.872 1.212 0.616 27 0.885 1.183 0.587 0.266774e-41 -41.573857 -95.727343 0.309540e+21 20.490717 47.181619 0.310374e-55 -55.508115 -127.812159 1 0.972418e+01 0.987853 2.274616 2 0.675687e+01 0.829746 1.910560 3 0.455788e+01 0.658762 1.516857 4 0.305282e+01 0.484702 1.116066 5 0.232988e+01 0.367333 0.845815 6 0.208528e+01 0.319164 0.734901 7 0.160215e+01 0.204704 0.471348 8 0.146223e+01 0.165016 0.379962 9 0.946308e+00 -0.023967 -0.055187 10 0.893078e+00 -0.049111 -0.113082 11 0.806678e+00 -0.093300 -0.214831 12 0.800881e+00 -0.096432 -0.222043 13 0.792552e+00 -0.100972 -0.232497 14 0.782853e+00 -0.106320 -0.244810 15 0.641513e+00 -0.192795 -0.443926 16 0.581457e+00 -0.235482 -0.542218 17 0.540793e+00 -0.266969 -0.614719 18 0.508350e+00 -0.293837 -0.676584 19 0.479674e+00 -0.319054 -0.734648 20 0.451776e+00 -0.345077 -0.794568 21 0.365416e+00 -0.437213 -1.006720 22 0.352421e+00 -0.452938 -1.042928 23 0.333714e+00 -0.476626 -1.097471 24 0.328051e+00 -0.484059 -1.114587 25 0.316184e+00 -0.500060 -1.151430 26 0.312813e+00 -0.504715 -1.162149 27 0.301612e+00 -0.520551 -1.198614 0.360129e+07 6.556459 15.096804 1 0.102370e+02 1.010174 2.326011 2 0.727535e+01 0.861854 1.984491 3 0.508522e+01 0.706310 1.626338 4 0.359350e+01 0.555517 1.279126 5 0.288292e+01 0.459833 1.058804 6 0.264438e+01 0.422324 0.972438 7 0.217836e+01 0.338130 0.778572 8 0.204535e+01 0.310768 0.715570 9 0.157028e+01 0.195977 0.451254 10 0.152352e+01 0.182847 0.421022 11 0.144907e+01 0.161089 0.370920 12 0.144415e+01 0.159611 0.367518 13 0.143709e+01 0.157484 0.362620 14 0.142890e+01 0.155003 0.356907 15 0.131335e+01 0.118381 0.272581 16 0.126687e+01 0.102733 0.236551 17 0.123652e+01 0.092200 0.212298 18 0.121304e+01 0.083874 0.193126 19 0.119288e+01 0.076598 0.176373 20 0.117387e+01 0.069620 0.160307 21 0.111930e+01 0.048945 0.112701 22 0.111172e+01 0.045995 0.105908 23 0.110114e+01 0.041841 0.096343 24 0.109801e+01 0.040607 0.093500 25 0.109158e+01 0.038057 0.087631 26 0.108979e+01 0.037343 0.085985 27 0.108393e+01 0.035000 0.080590 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.110048e+07 6.041582 13.911258 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9670 2.4725 2.9158 4.8392 -45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541 7.9250 -8.3746 0.4495 3.9661 13.4468 -1.5541 -84.4884 4.0378 -0.7182 6.7232 -23.2915 16.9702 10.6897 0.8925 20.2105 20.1101 -1217.9442 -554.8796 -305.9272 28.8596 112.9432 18.0783 28.5593 72.1518 -12.3375 -335.5422 -196.3365 -141.1427 -36.8562 15.0254 8.8400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1072293 5.914E-9 4.798E-6 0.1349325 0.1512706 -706.9559587 -706.9550145 -707.016845 5.7168308,-4.4083131,-1.3085177,-1.7237044,10.0635757,-3.9514297 C01[X(B1F3H10O5)] -1.1144748 0.6041767 1.4204689 1.4117384 -0.533614 -0.1671712 -0.5278394 0.6009078 0.0512889 -0.1759401 0.0584912 0.4258359 -1.1880853 -0.0177917 -0.1872531 -0.0359802 -1.0927183 -0.1695186 -0.2377581 -0.1449264 -0.7464144 0.3973365 0.0188543 -0.0165654 0.016231 0.4258292 0.0463581 0.0134694 0.0066268 0.3161098 -0.8705991 -0.0004616 0.0781494 -0.004917 -0.8026082 0.2382871 0.0895096 0.226346 -0.9416674 0.6369555 -0.0669486 -0.1102669 -0.0460025 0.3466314 -0.0084486 -0.0709906 -0.0238495 0.4541772 0.6486239 -0.3058632 -0.0031712 -0.3131668 0.8554447 0.0039471 -0.0234996 0.015274 0.3406686 0.3964191 0.0026254 -0.0107604 -0.0456978 0.3223511 -0.052543 -0.0237292 -0.0484949 0.4164634 -1.5489043 0.022874 -0.164188 0.02507 -1.5064398 -0.1514056 -0.1794432 -0.1370688 -0.8486894 1.101846 0.45422 0.4852807 0.4586598 0.5939989 0.2710945 0.516346 0.288762 0.7572053 -1.1009677 0.1921601 0.2028793 0.2255445 -1.0282217 0.1502144 0.1978948 0.1301543 -0.8942676 0.3926361 0.0830096 -0.1171071 0.0905263 0.7500997 -0.3136404 -0.1437437 -0.3182209 0.6957817 0.3394335 -0.0279497 -0.0448598 -0.0560392 0.4163888 -0.023712 -0.0078447 -0.0001114 0.3841693 -0.9340084 0.2154367 -0.0596495 0.2302742 -0.8943168 -0.0978601 -0.0527163 -0.0946508 -0.7642117 0.5772741 -0.0182993 0.0909963 -0.0117442 0.3589368 0.0433629 0.1431229 0.0655813 0.4714392 0.4154137 -0.0537013 0.0269147 -0.035354 0.3505259 0.0715173 0.0024312 0.0309233 0.3675754 2.3076968 0.0218714 0.0271085 -0.0145868 2.4109726 0.0363261 -0.0921712 0.0031562 2.2779156 -1.2854786 0.2253788 0.0873621 0.2395794 -0.7077113 -0.079214 0.0956617 -0.078308 -0.6510667 -0.7623141 -0.0130948 0.2020749 -0.0195751 -0.6898427 0.1572928 0.2343811 0.1876654 -1.2078657 -0.935016 -0.1987062 -0.3197734 -0.174982 -0.7102283 -0.1733468 -0.2849801 -0.1673497 -0.8531584 74.3815163|-1.6839322|68.6483534|1.4418166|0.2892743|67.1747349 -0.000007758 0.000008204 0.000000287 -0.000009461 0.000000222 0.000006579 0.000004434 -0.000001615 0.000008322 -0.000002964 -0.000011434 -0.000007896 -0.000002352 0.000001567 -0.000004089 0.000001657 -0.000004979 0.000010589 -0.000002078 0.000000415 -0.000004240 0.000000792 0.000006840 0.000005698 0.000002091 -0.000004189 -0.000006024 0.000009742 -0.000002095 0.000004656 -0.000001448 0.000001112 -0.000003661 0.000000764 0.000000437 -0.000002214 0.000005633 -0.000002159 0.000002904 -0.000002331 0.000000243 0.000000082 -0.000003097 0.000000617 0.000002973 0.000006341 0.000002484 0.000004543 -0.000000421 0.000002571 -0.000002965 -0.000001287 -0.000000590 -0.000009663 0.000001743 0.000002350 -0.000005881 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF6 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 557.3151949685 19 19 19 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) -0.0178223904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065719 0.000000 3.312246 0.966204 0.000000 3.201649 5.214498 4.931682 0.000000 2.897576 4.689500 4.497283 0.971507 0.000000 3.634017 0.986464 1.556298 5.567681 4.908059 0.000000 3.786712 6.055149 5.839895 0.965794 1.536122 6.371828 0.000000 1.025847 2.556786 3.033605 3.791675 3.245717 2.925296 4.372266 0.000000 1.668375 1.530136 2.066630 4.220959 3.671279 1.995701 4.945295 1.027222 0.000000 1.534372 4.174200 4.148309 2.735014 2.931658 4.879995 3.256207 2.558731 3.036059 0.000000 1.985801 4.528753 4.387299 1.769205 2.115487 5.122971 2.300198 2.903270 3.401934 0.986734 0.000000 2.084102 4.944928 5.020252 3.232434 3.496645 5.640617 3.508066 3.056826 3.702880 0.966049 1.558679 0.000000 4.767100 2.738919 3.224587 6.378515 5.544280 1.770081 7.060450 3.868353 3.243351 6.154435 6.258403 6.848054 0.000000 4.276769 2.926116 3.484910 5.867625 4.986604 2.102974 6.463207 3.328828 2.936834 5.716136 5.780443 6.337373 0.970754 0.000000 5.250616 3.257339 3.495566 6.394179 5.548137 2.303644 7.078355 4.428751 3.813580 6.542581 6.517842 7.294555 0.965768 1.535678 0.000000 2.133656 3.448232 3.866922 3.625771 2.823485 3.422801 4.022157 1.497994 2.141712 3.430874 3.386606 3.845101 3.710901 2.911331 4.107714 0.000000 3.269234 3.543898 4.156411 4.944390 4.071472 3.180333 5.339533 2.348756 2.623618 4.712771 4.758821 5.118647 2.865646 1.934270 3.368706 1.406119 0.000000 2.712624 3.684503 3.774707 2.852174 1.906239 3.591376 3.332283 2.389646 2.702698 3.646524 3.261016 4.245988 3.833042 3.161329 3.900160 1.415307 2.300330 0.000000 2.600892 4.712130 5.133816 3.711658 3.063822 4.773291 3.786168 2.341776 3.266144 3.545779 3.452979 3.624292 5.008148 4.139206 5.414055 1.392881 2.310207 2.301448 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9751,.828,-.9574;1.7033,2.0772,-.1424;1.361,2.5748,.6118;-2.8505,.1894,1.5577;-1.9979,-.2748,1.5193;2.3986,1.4814,.2247;-3.516,-.509,1.5115;-.0407,.4052,-.9791;.6404,1.0935,-.6362;-2.3686,1.4552,-.8184;-2.6996,1.0274,.0069;-2.9536,1.154,-1.5257;3.4614,.1283,.6403;2.8445,-.5689,.3655;3.5415,.0267,1.5974;.0391,-.9377,-.3201;1.3439,-1.4303,-.4992;-.2284,-.8189,1.0646;-.9021,-1.7716,-.9191; 1.3780432 0.7246716 0.6228266 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= 258 RedAO= T EigKep= 2.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107229254340 -707.107229254 1 7.048354558188e+02 -2.792660194797e+03 8.234103695814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT53.200S Fri Apr 21 22:45:14 2023 -24.65724 -24.65529 -24.65128 -19.16840 -19.13851 -19.13840 -19.13561 -19.13512 -6.87441 -1.21240 -1.16936 -1.16645 -1.06846 -1.03217 -1.02852 -1.01767 -1.01503 -0.59731 -0.58634 -0.55132 -0.54870 -0.54441 -0.53847 -0.52952 -0.51232 -0.50366 -0.44261 -0.43350 -0.43024 -0.41717 -0.41130 -0.41033 -0.40641 -0.39662 -0.39065 -0.38023 -0.37293 -0.34279 -0.33815 -0.33056 -0.32993 -0.00546 0.01618 0.02895 0.03298 0.07312 0.08529 0.08609 0.10522 0.12175 0.12908 0.13816 0.14589 0.14802 0.15446 0.16316 0.17150 0.17465 0.17838 0.18229 0.19507 0.20233 0.21050 0.22041 0.22239 0.22955 0.24963 0.25101 0.25437 0.26219 0.26484 0.27792 0.28071 0.28339 0.28908 0.29350 0.29966 0.31858 0.32824 0.33408 0.34329 0.34681 0.36189 0.37335 0.40679 0.42728 0.44323 0.44734 0.47556 0.48732 0.50321 0.50864 0.51531 0.52139 0.53370 0.53658 0.54916 0.55854 0.57828 0.58742 0.64134 0.65101 0.66355 0.68636 0.74810 0.91283 0.92527 0.94648 0.95127 0.96899 0.97819 0.98477 1.00038 1.01402 1.02003 1.02662 1.07215 1.07647 1.08451 1.08740 1.10201 1.16000 1.22178 1.23342 1.23761 1.25661 1.26265 1.29146 1.30297 1.32724 1.33070 1.34882 1.35553 1.36603 1.37191 1.38468 1.38798 1.39395 1.41443 1.42012 1.43074 1.46031 1.46905 1.49486 1.52597 1.55588 1.57360 1.58191 1.60138 1.62763 1.63560 1.64422 1.68265 1.69610 1.75891 1.77258 1.79255 1.85844 1.96646 1.97828 2.00125 2.01312 2.01490 2.01853 2.05582 2.08604 2.18690 2.19383 2.25666 2.28031 2.31383 2.35387 2.36687 2.38843 2.41242 2.59785 2.59982 2.62894 2.64929 2.67981 2.69393 2.73401 2.74937 2.82582 2.86154 3.08294 3.08624 3.10364 3.11302 3.12467 3.15223 3.16311 3.18615 3.22863 3.25940 3.29512 3.29828 3.32139 3.32318 3.44880 3.59942 3.66713 3.68869 3.69619 3.76927 3.77590 3.79236 3.80300 3.80452 3.83133 3.83813 3.87104 3.87982 3.88185 3.89152 3.90511 3.91407 3.95010 3.96683 4.08007 4.23630 4.25308 4.37300 4.63394 4.64810 4.98206 4.99307 4.99594 5.00519 5.07973 5.34028 5.36394 5.38696 5.39865 5.52571 5.60735 5.61362 5.64813 5.65115 5.75789 6.29320 6.32040 6.33898 6.36857 6.42431 6.44021 6.48319 6.59366 6.63695 14.53209 49.86337 49.86932 49.88331 49.90951 49.94944 66.81870 66.83340 66.84268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580541 -0.741020 0.326477 -0.646442 0.314134 0.434724 0.318404 -0.879748 0.582603 -0.752277 0.435385 0.334578 -0.647895 0.320507 0.317653 0.911572 -0.414831 -0.396317 -0.398047 -0.00000 -2.9670 2.4725 2.9158 4.8392 -45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541 7.9250 -8.3746 0.4495 3.9661 13.4468 -1.5541 -84.4884 4.0379 -0.7182 6.7232 -23.2915 16.9702 10.6897 0.8925 20.2105 20.1101 -1217.9439 -554.8795 -305.9271 28.8595 112.9433 18.0784 28.5593 72.1519 -12.3375 -335.5420 -196.3363 -141.1426 -36.8562 15.0254 8.8400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1072293 RMSD=8.982e-09 Dipole=-1.1144753,0.604175,1.4204701 Quadrupole=5.7168215,-4.4083041,-1.3085174,-1.7237141,10.0635788,-3.9514245 PG=C01 [X(B1F3H10O5)] 0 -0.8229966684 1.2084156476 -0.6907492384 0 1.9259877325 1.8446902312 0.5079458096 0 1.6047839964 2.0718988531 1.3904168428 0 -2.8184834772 -0.1084364467 1.4386854788 0 -2.0072244552 -0.6030036729 1.2359859229 0 2.5575818752 1.0981778004 0.6380168303 0 -3.5388116906 -0.6830375957 1.1493425341 0 0.0727436301 0.7391287517 -0.8633219173 0 0.7989778081 1.1980509098 -0.3001523383 0 -2.1621718341 1.8674110587 -0.3348930945 0 -2.5521093692 1.2068180462 0.2857601888 0 -2.7494342983 1.8892169842 -1.1016380552 0 3.4900802565 -0.4034188096 0.5439982842 0 2.8249603555 -0.9005015358 0.0411182831 0 3.5331908887 -0.8435905765 1.4025429899 0 0.0198802875 -0.7514189734 -0.7238314408 0 1.2832152136 -1.263121181 -1.0692547519 0 -0.2772688011 -1.1065914324 0.6135721204 0 -0.970182013 -1.2322121304 -1.5774900487 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF6 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 557.3151949685 19 19 19 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) -0.0178223904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065719 0.000000 3.312246 0.966204 0.000000 3.201649 5.214498 4.931682 0.000000 2.897576 4.689500 4.497283 0.971507 0.000000 3.634017 0.986464 1.556298 5.567681 4.908059 0.000000 3.786712 6.055149 5.839895 0.965794 1.536122 6.371828 0.000000 1.025847 2.556786 3.033605 3.791675 3.245717 2.925296 4.372266 0.000000 1.668375 1.530136 2.066630 4.220959 3.671279 1.995701 4.945295 1.027222 0.000000 1.534372 4.174200 4.148309 2.735014 2.931658 4.879995 3.256207 2.558731 3.036059 0.000000 1.985801 4.528753 4.387299 1.769205 2.115487 5.122971 2.300198 2.903270 3.401934 0.986734 0.000000 2.084102 4.944928 5.020252 3.232434 3.496645 5.640617 3.508066 3.056826 3.702880 0.966049 1.558679 0.000000 4.767100 2.738919 3.224587 6.378515 5.544280 1.770081 7.060450 3.868353 3.243351 6.154435 6.258403 6.848054 0.000000 4.276769 2.926116 3.484910 5.867625 4.986604 2.102974 6.463207 3.328828 2.936834 5.716136 5.780443 6.337373 0.970754 0.000000 5.250616 3.257339 3.495566 6.394179 5.548137 2.303644 7.078355 4.428751 3.813580 6.542581 6.517842 7.294555 0.965768 1.535678 0.000000 2.133656 3.448232 3.866922 3.625771 2.823485 3.422801 4.022157 1.497994 2.141712 3.430874 3.386606 3.845101 3.710901 2.911331 4.107714 0.000000 3.269234 3.543898 4.156411 4.944390 4.071472 3.180333 5.339533 2.348756 2.623618 4.712771 4.758821 5.118647 2.865646 1.934270 3.368706 1.406119 0.000000 2.712624 3.684503 3.774707 2.852174 1.906239 3.591376 3.332283 2.389646 2.702698 3.646524 3.261016 4.245988 3.833042 3.161329 3.900160 1.415307 2.300330 0.000000 2.600892 4.712130 5.133816 3.711658 3.063822 4.773291 3.786168 2.341776 3.266144 3.545779 3.452979 3.624292 5.008148 4.139206 5.414055 1.392881 2.310207 2.301448 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9751,.828,-.9574;1.7033,2.0772,-.1424;1.361,2.5748,.6118;-2.8505,.1894,1.5577;-1.9979,-.2748,1.5193;2.3986,1.4814,.2247;-3.516,-.509,1.5115;-.0407,.4052,-.9791;.6404,1.0935,-.6362;-2.3686,1.4552,-.8184;-2.6996,1.0274,.0069;-2.9536,1.154,-1.5257;3.4614,.1283,.6403;2.8445,-.5689,.3655;3.5415,.0267,1.5974;.0391,-.9377,-.3201;1.3439,-1.4303,-.4992;-.2284,-.8189,1.0646;-.9021,-1.7716,-.9191; 1.3780432 0.7246716 0.6228266 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= 258 RedAO= T EigKep= 2.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107229254340 -707.107229254 1 7.048354558188e+02 -2.792660194797e+03 8.234103695814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9285 156.38 0.0463 0.000 40 42 0.30312 40 43 -0.18888 41 42 0.57930 41 43 -0.12877 -706.815863295 2 Singlet-A 7.9568 155.82 0.0659 0.000 40 42 0.56612 40 43 0.17824 41 42 -0.29054 41 43 -0.21898 3 Singlet-A 8.1654 151.84 0.0961 0.000 38 43 0.15413 39 42 0.66062 4 Singlet-A 8.2906 149.55 0.0373 0.000 38 42 0.65721 39 43 0.20213 5 Singlet-A 8.7179 142.22 0.0136 0.000 40 42 0.27674 40 43 -0.18478 41 43 0.60393 6 Singlet-A 8.7355 141.93 0.0089 0.000 40 43 0.60456 41 42 0.25094 41 43 0.20905 7 Singlet-A 8.9195 139.00 0.0051 0.000 37 42 -0.24087 38 42 -0.22078 39 43 0.59470 8 Singlet-A 9.0320 137.27 0.0105 0.000 38 43 0.58547 39 42 -0.19309 41 44 0.20603 41 45 -0.16546 9 Singlet-A 9.1047 136.18 0.0190 0.000 37 42 -0.22763 38 43 -0.21226 39 43 -0.20662 40 44 -0.39773 41 44 0.40907 10 Singlet-A 9.1363 135.71 0.0161 0.000 37 42 0.33575 38 43 -0.20715 39 43 0.16946 40 44 0.20941 40 45 -0.17447 41 44 0.40493 41 45 -0.25029 11 Singlet-A 9.1566 135.40 0.0030 0.000 37 42 0.50324 40 44 -0.37485 40 45 0.16544 41 45 0.20014 12 Singlet-A 9.1991 134.78 0.0017 0.000 38 43 0.11936 40 44 0.33892 40 45 0.24279 41 44 0.30777 41 45 0.43640 13 Singlet-A 9.2515 134.02 0.0022 0.000 40 45 0.57523 41 45 -0.37132 14 Singlet-A 9.3014 133.30 0.0119 0.000 38 44 0.13664 39 44 0.63577 39 45 -0.12175 41 44 -0.10024 15 Singlet-A 9.3264 132.94 0.0093 0.000 36 42 0.68764 16 Singlet-A 9.3921 132.01 0.0054 0.000 38 44 0.27960 38 45 -0.24200 39 45 0.57373 17 Singlet-A 9.4551 131.13 0.0059 0.000 38 44 0.53319 38 45 -0.20028 39 44 -0.20173 39 45 -0.33713 18 Singlet-A 9.5126 130.34 0.0095 0.000 38 44 0.28779 38 45 0.61387 39 45 0.13314 19 Singlet-A 9.6204 128.88 0.0299 0.000 35 42 0.67066 20 Singlet-A 9.7668 126.94 0.0242 0.000 33 43 0.10081 34 42 0.65861 37 43 0.11214 PT2043.500S Fri Apr 21 22:49:30 2023 -24.65724 -24.65529 -24.65128 -19.16840 -19.13851 -19.13840 -19.13561 -19.13512 -6.87441 -1.21240 -1.16936 -1.16645 -1.06846 -1.03217 -1.02852 -1.01767 -1.01503 -0.59731 -0.58634 -0.55132 -0.54870 -0.54441 -0.53847 -0.52952 -0.51232 -0.50366 -0.44261 -0.43350 -0.43024 -0.41717 -0.41130 -0.41033 -0.40641 -0.39662 -0.39065 -0.38023 -0.37293 -0.34279 -0.33815 -0.33056 -0.32993 -0.00546 0.01618 0.02895 0.03298 0.07312 0.08529 0.08609 0.10522 0.12175 0.12908 0.13816 0.14589 0.14802 0.15446 0.16316 0.17150 0.17465 0.17838 0.18229 0.19507 0.20233 0.21050 0.22041 0.22239 0.22955 0.24963 0.25101 0.25437 0.26219 0.26484 0.27792 0.28071 0.28339 0.28908 0.29350 0.29966 0.31858 0.32824 0.33408 0.34329 0.34681 0.36189 0.37335 0.40679 0.42728 0.44323 0.44734 0.47556 0.48732 0.50321 0.50864 0.51531 0.52139 0.53370 0.53658 0.54916 0.55854 0.57828 0.58742 0.64134 0.65101 0.66355 0.68636 0.74810 0.91283 0.92527 0.94648 0.95127 0.96899 0.97819 0.98477 1.00038 1.01402 1.02003 1.02662 1.07215 1.07647 1.08451 1.08740 1.10201 1.16000 1.22178 1.23342 1.23761 1.25661 1.26265 1.29146 1.30297 1.32724 1.33070 1.34882 1.35553 1.36603 1.37191 1.38468 1.38798 1.39395 1.41443 1.42012 1.43074 1.46031 1.46905 1.49486 1.52597 1.55588 1.57360 1.58191 1.60138 1.62763 1.63560 1.64422 1.68265 1.69610 1.75891 1.77258 1.79255 1.85844 1.96646 1.97828 2.00125 2.01312 2.01490 2.01853 2.05582 2.08604 2.18690 2.19383 2.25666 2.28031 2.31383 2.35387 2.36687 2.38843 2.41242 2.59785 2.59982 2.62894 2.64929 2.67981 2.69393 2.73401 2.74937 2.82582 2.86154 3.08294 3.08624 3.10364 3.11302 3.12467 3.15223 3.16311 3.18615 3.22863 3.25940 3.29512 3.29828 3.32139 3.32318 3.44880 3.59942 3.66713 3.68869 3.69619 3.76927 3.77590 3.79236 3.80300 3.80452 3.83133 3.83813 3.87104 3.87982 3.88185 3.89152 3.90511 3.91407 3.95010 3.96683 4.08007 4.23630 4.25308 4.37300 4.63394 4.64810 4.98206 4.99307 4.99594 5.00519 5.07973 5.34028 5.36394 5.38696 5.39865 5.52571 5.60735 5.61362 5.64813 5.65115 5.75789 6.29320 6.32040 6.33898 6.36857 6.42431 6.44021 6.48319 6.59366 6.63695 14.53209 49.86337 49.86932 49.88331 49.90951 49.94944 66.81870 66.83340 66.84268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580541 -0.741020 0.326477 -0.646442 0.314134 0.434724 0.318404 -0.879748 0.582603 -0.752277 0.435385 0.334578 -0.647895 0.320507 0.317653 0.911572 -0.414831 -0.396317 -0.398047 -0.00000 -2.9670 2.4725 2.9158 4.8392 -45.4402 -61.7398 -52.9157 3.9661 13.4468 -1.5541 7.9250 -8.3746 0.4495 3.9661 13.4468 -1.5541 -84.4884 4.0379 -0.7182 6.7232 -23.2915 16.9702 10.6897 0.8925 20.2105 20.1101 -1217.9439 -554.8795 -305.9271 28.8595 112.9433 18.0784 28.5593 72.1519 -12.3375 -335.5420 -196.3363 -141.1426 -36.8562 15.0254 8.8400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1072293 RMSD=8.982e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8229966684 1.2084156476 -0.6907492384 0 1.9259877325 1.8446902312 0.5079458096 0 1.6047839964 2.0718988531 1.3904168428 0 -2.8184834772 -0.1084364467 1.4386854788 0 -2.0072244552 -0.6030036729 1.2359859229 0 2.5575818752 1.0981778004 0.6380168303 0 -3.5388116906 -0.6830375957 1.1493425341 0 0.0727436301 0.7391287517 -0.8633219173 0 0.7989778081 1.1980509098 -0.3001523383 0 -2.1621718341 1.8674110587 -0.3348930945 0 -2.5521093692 1.2068180462 0.2857601888 0 -2.7494342983 1.8892169842 -1.1016380552 0 3.4900802565 -0.4034188096 0.5439982842 0 2.8249603555 -0.9005015358 0.0411182831 0 3.5331908887 -0.8435905765 1.4025429899 0 0.0198802875 -0.7514189734 -0.7238314408 0 1.2832152136 -1.263121181 -1.0692547519 0 -0.2772688011 -1.1065914324 0.6135721204 0 -0.970182013 -1.2322121304 -1.5774900487 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.823,1.2084,-.6907;1.926,1.8447,.5079;1.6048,2.0719,1.3904;-2.8185,-.1084,1.4387;-2.0072,-.603,1.236;2.5576,1.0982,.638;-3.5388,-.683,1.1493;.0727,.7391,-.8633;.799,1.1981,-.3002;-2.1622,1.8674,-.3349;-2.5521,1.2068,.2858;-2.7494,1.8892,-1.1016;3.4901,-.4034,.544;2.825,-.9005,.0411;3.5332,-.8436,1.4025;.0199,-.7514,-.7238;1.2832,-1.2631,-1.0693;-.2773,-1.1066,.6136;-.9702,-1.2322,-1.5775; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF6 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 557.3151949685 19 19 19 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) -0.0178223904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065719 0.000000 3.312246 0.966204 0.000000 3.201649 5.214498 4.931682 0.000000 2.897576 4.689500 4.497283 0.971507 0.000000 3.634017 0.986464 1.556298 5.567681 4.908059 0.000000 3.786712 6.055149 5.839895 0.965794 1.536122 6.371828 0.000000 1.025847 2.556786 3.033605 3.791675 3.245717 2.925296 4.372266 0.000000 1.668375 1.530136 2.066630 4.220959 3.671279 1.995701 4.945295 1.027222 0.000000 1.534372 4.174200 4.148309 2.735014 2.931658 4.879995 3.256207 2.558731 3.036059 0.000000 1.985801 4.528753 4.387299 1.769205 2.115487 5.122971 2.300198 2.903270 3.401934 0.986734 0.000000 2.084102 4.944928 5.020252 3.232434 3.496645 5.640617 3.508066 3.056826 3.702880 0.966049 1.558679 0.000000 4.767100 2.738919 3.224587 6.378515 5.544280 1.770081 7.060450 3.868353 3.243351 6.154435 6.258403 6.848054 0.000000 4.276769 2.926116 3.484910 5.867625 4.986604 2.102974 6.463207 3.328828 2.936834 5.716136 5.780443 6.337373 0.970754 0.000000 5.250616 3.257339 3.495566 6.394179 5.548137 2.303644 7.078355 4.428751 3.813580 6.542581 6.517842 7.294555 0.965768 1.535678 0.000000 2.133656 3.448232 3.866922 3.625771 2.823485 3.422801 4.022157 1.497994 2.141712 3.430874 3.386606 3.845101 3.710901 2.911331 4.107714 0.000000 3.269234 3.543898 4.156411 4.944390 4.071472 3.180333 5.339533 2.348756 2.623618 4.712771 4.758821 5.118647 2.865646 1.934270 3.368706 1.406119 0.000000 2.712624 3.684503 3.774707 2.852174 1.906239 3.591376 3.332283 2.389646 2.702698 3.646524 3.261016 4.245988 3.833042 3.161329 3.900160 1.415307 2.300330 0.000000 2.600892 4.712130 5.133816 3.711658 3.063822 4.773291 3.786168 2.341776 3.266144 3.545779 3.452979 3.624292 5.008148 4.139206 5.414055 1.392881 2.310207 2.301448 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9751,.828,-.9574;1.7033,2.0772,-.1424;1.361,2.5748,.6118;-2.8505,.1894,1.5577;-1.9979,-.2748,1.5193;2.3986,1.4814,.2247;-3.516,-.509,1.5115;-.0407,.4052,-.9791;.6404,1.0935,-.6362;-2.3686,1.4552,-.8184;-2.6996,1.0274,.0069;-2.9536,1.154,-1.5257;3.4614,.1283,.6403;2.8445,-.5689,.3655;3.5415,.0267,1.5974;.0391,-.9377,-.3201;1.3439,-1.4303,-.4992;-.2284,-.8189,1.0646;-.9021,-1.7716,-.9191; 1.3780432 0.7246716 0.6228266 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= 441 RedAO= T EigKep= 5.07D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111032143417 -707.143288288164 -0.032256144748 -707.143442282923 -0.000153994759 -707.143600064788 -0.000157781865 -707.143609093223 -0.000009028435 -707.143609863115 -0.000000769892 -707.143609893950 -0.000000030835 -707.143609902416 -0.000000008466 -707.143609902461 -0.000000000046 -707.143609902482 -0.000000000021 -707.143609902 10 7.047330814768e+02 -2.792873097767e+03 8.236892662447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT947.500S Fri Apr 21 22:51:29 2023 -24.65521 -24.65319 -24.64915 -19.16619 -19.13813 -19.13798 -19.13532 -19.13479 -6.86378 -1.20836 -1.16610 -1.16312 -1.06611 -1.03098 -1.02718 -1.01642 -1.01368 -0.59376 -0.58402 -0.54954 -0.54730 -0.54229 -0.53694 -0.52729 -0.50936 -0.50076 -0.44170 -0.43239 -0.42885 -0.41675 -0.41077 -0.40980 -0.40597 -0.39607 -0.39008 -0.37941 -0.37236 -0.34267 -0.33807 -0.33076 -0.33009 -0.00596 0.01546 0.02835 0.03192 0.07077 0.08277 0.08456 0.10159 0.11867 0.12654 0.13664 0.14195 0.14424 0.15221 0.15980 0.16826 0.17239 0.17460 0.18007 0.19033 0.19705 0.20677 0.21017 0.21902 0.22595 0.23921 0.24184 0.24668 0.25391 0.25812 0.26009 0.26993 0.27943 0.28163 0.28714 0.29000 0.29731 0.31773 0.32337 0.32809 0.33820 0.35230 0.37373 0.38106 0.39898 0.41192 0.41970 0.43088 0.45156 0.45306 0.45792 0.48312 0.49401 0.50828 0.51164 0.51980 0.52797 0.52904 0.54265 0.54913 0.55640 0.58447 0.59353 0.61122 0.62279 0.62713 0.65518 0.66383 0.67788 0.68186 0.70015 0.70593 0.72110 0.73022 0.76653 0.77566 0.79734 0.80864 0.81409 0.82673 0.83014 0.84378 0.85354 0.86741 0.87801 0.90205 0.91617 0.92098 0.93515 0.94745 0.96568 0.97245 0.98145 0.98801 1.00131 1.01689 1.02192 1.03926 1.04978 1.06076 1.07900 1.08210 1.10617 1.11168 1.12229 1.13034 1.13181 1.15556 1.17899 1.18563 1.19155 1.20815 1.21423 1.23382 1.23806 1.24071 1.24813 1.26732 1.27102 1.28422 1.29488 1.30203 1.31173 1.33086 1.33842 1.34780 1.36925 1.37173 1.37416 1.38902 1.40575 1.41429 1.44407 1.44593 1.47396 1.48124 1.48714 1.49074 1.53072 1.54700 1.56453 1.56933 1.58526 1.59251 1.59896 1.62116 1.63325 1.64426 1.65907 1.66798 1.67809 1.70993 1.71322 1.73678 1.76997 1.77250 1.79040 1.80394 1.82287 1.84897 1.87173 1.91545 2.01173 2.03095 2.04152 2.06627 2.10474 2.15285 2.16496 2.19017 2.24158 2.26773 2.28455 2.30923 2.34572 2.41359 2.51786 2.55739 2.61617 2.64420 2.68959 2.71203 2.71837 2.77027 2.78074 2.79370 2.80980 2.81857 2.83102 2.84003 2.84606 2.96859 3.06264 3.10495 3.11987 3.13053 3.16615 3.17693 3.21416 3.24198 3.28654 3.30417 3.31864 3.34009 3.35461 3.36976 3.37897 3.39953 3.42967 3.44023 3.44339 3.45852 3.47665 3.51257 3.51666 3.53220 3.53857 3.61358 3.64459 3.67480 3.70622 3.71836 3.80252 3.81835 3.82473 4.01635 4.02483 4.04221 4.05014 4.08182 4.12721 4.13557 4.14530 4.15576 4.18731 4.26877 4.27949 4.28600 4.35492 4.35876 4.40973 4.60306 4.61742 4.62747 4.63451 4.63982 4.66021 4.67204 4.69806 4.70724 4.71133 4.72153 4.74686 4.75225 4.76883 4.80906 4.81628 4.84433 4.84839 4.86375 4.88232 4.92616 4.94530 4.96503 4.98785 5.01123 5.01765 5.03387 5.05956 5.06465 5.10126 5.11832 5.13273 5.15028 5.17879 5.18478 5.19099 5.22064 5.25296 5.26759 5.29076 5.30064 5.31565 5.32276 5.34503 5.34868 5.38231 5.39630 5.42642 5.43721 5.44885 5.48246 5.49183 5.55174 5.57016 5.59298 5.60112 5.60612 5.63898 5.65864 5.69545 5.71443 5.72593 5.74905 5.75539 5.80013 5.81170 5.81617 5.89689 5.92750 6.07592 6.40685 6.44876 6.47257 6.48741 6.54312 6.56283 6.64028 6.64389 6.64440 6.65181 6.66752 6.70571 6.72577 6.75187 6.75386 6.78173 6.86274 6.90187 6.91245 6.93422 6.94442 6.94980 6.99106 7.00288 7.00794 7.02830 7.04679 7.07903 7.08884 7.13256 7.16603 7.21932 7.34359 7.36085 7.39941 7.43016 7.44879 7.64224 8.03887 8.04748 14.35671 14.35877 14.38213 14.38404 14.40071 14.40995 14.41684 14.41946 14.44098 14.44399 14.44811 14.46021 14.46385 14.47937 14.57933 14.66735 14.66939 14.67955 14.68443 14.77494 14.94500 15.04280 15.04368 15.07508 15.07617 15.99978 19.32353 19.34436 19.34891 19.36191 19.37552 19.38233 19.39807 19.40084 19.43807 19.45447 19.50271 19.55362 19.58184 19.61100 19.61885 49.99532 50.00248 50.02066 50.03032 50.10631 66.98245 67.05932 67.07028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.671056 -0.791477 0.291104 -0.690047 0.376912 0.492892 0.289803 -1.177367 0.683181 -0.794834 0.493736 0.291629 -0.688321 0.377865 0.289318 1.265073 -0.464222 -0.452738 -0.463562 -0.00000 -2.8256 2.6894 2.7756 4.7876 -44.7841 -61.0602 -52.5556 3.7890 12.8544 -1.5577 8.0159 -8.2602 0.2444 3.7890 12.8544 -1.5577 -80.7277 5.1019 -0.7683 6.3584 -21.2597 16.6263 10.1433 1.3872 19.3839 19.2817 -1202.2649 -550.2409 -304.6789 30.1671 107.3823 16.9866 27.0667 70.4741 -11.6013 -333.0574 -195.4260 -140.2281 -35.3757 13.7501 7.7334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1436099 RMSD=2.740e-09 Dipole=-1.0502414,0.6981833,1.3990663 Quadrupole=5.7879725,-4.357272,-1.4307005,-1.6916532,9.6132937,-3.8341021 PG=C01 [X(B1F3H10O5)] 0 -0.8229966684 1.2084156476 -0.6907492384 0 1.9259877325 1.8446902312 0.5079458096 0 1.6047839964 2.0718988531 1.3904168428 0 -2.8184834772 -0.1084364467 1.4386854788 0 -2.0072244552 -0.6030036729 1.2359859229 0 2.5575818752 1.0981778004 0.6380168303 0 -3.5388116906 -0.6830375957 1.1493425341 0 0.0727436301 0.7391287517 -0.8633219173 0 0.7989778081 1.1980509098 -0.3001523383 0 -2.1621718341 1.8674110587 -0.3348930945 0 -2.5521093692 1.2068180462 0.2857601888 0 -2.7494342983 1.8892169842 -1.1016380552 0 3.4900802565 -0.4034188096 0.5439982842 0 2.8249603555 -0.9005015358 0.0411182831 0 3.5331908887 -0.8435905765 1.4025429899 0 0.0198802875 -0.7514189734 -0.7238314408 0 1.2832152136 -1.263121181 -1.0692547519 0 -0.2772688011 -1.1065914324 0.6135721204 0 -0.970182013 -1.2322121304 -1.5774900487