Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 5H2O-BF3/ CONF44 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:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070961/Gau-17527.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070961/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF44 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF44 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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0356 1.483 0.988 0.9648 1.4851 1.7227 0.9638 0.963 1.7221 1.0349 1.5024 0.9647 0.988 0.9639 0.9631 1.391 1.3879 1.3911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 104.7984 103.4268 105.5183 104.0303 97.9528 105.6553 108.8742 115.4111 115.4325 105.6447 103.499 104.8103 98.0564 105.4882 104.0121 107.6415 110.6545 107.6039 110.3518 110.1739 110.3412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 178.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3494 178.4969 171.3726 180.0853 177.8865 180.0532 177.8274 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 6 6 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 11 1 11 11 12 11 12 17 18 19 17 18 19 -176.6698 51.3379 73.6923 -58.3 100.2713 -5.9194 -8.4683 -114.6591 8.6668 -100.2529 114.8792 5.9595 -73.2971 176.9813 58.7219 -50.9997 174.8194 -64.5238 56.0966 -56.6829 63.9739 -175.4058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 545.0665273745 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= 2.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00211 0.00394 0.00499 0.00730 0.01026 0.01370 0.02029 0.02351 0.02549 0.02833 0.03182 0.03288 0.04021 0.04761 0.05218 0.06086 0.06910 0.07150 0.07198 0.07828 0.08572 0.10070 0.10351 0.11826 0.11918 0.12926 0.13711 0.14117 0.15814 0.16023 0.16834 0.20034 0.25000 0.25407 0.31846 0.41036 0.41616 0.46856 0.47394 0.48740 0.49944 0.50570 0.54471 0.54572 0.54764 0.54866 0.55618 0.56652 0.82998 0.95942 -1.10352961e-07 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 1.94008 2.89601 1.86390 1.82576 2.89522 3.34494 1.83504 1.82488 3.34387 1.94029 2.83046 1.82575 1.86402 1.83504 1.82488 2.66041 2.64266 2.66028 1.84379 1.79277 1.91714 1.83370 1.65904 1.95141 1.89812 2.00169 2.00232 1.91727 1.79229 1.84371 1.65945 1.95271 1.83371 1.88043 1.93410 1.88046 1.92384 1.92037 1.92372 3.11197 2.91744 3.11301 2.91836 3.17791 3.03030 3.17773 3.03094 2.80064 0.51555 0.84395 -1.44113 1.85959 -0.00542 -0.11456 -1.97957 0.11390 -1.86031 1.97859 0.00438 -0.84593 -2.80222 1.43964 -0.51665 3.07108 -1.10613 0.99972 -0.99625 1.10973 -3.06760 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00032 0.00000 0.00000 0.00038 -0.00023 0.00000 0.00000 -0.00037 -0.00011 0.00022 0.00001 0.00004 -0.00004 -0.00000 -0.00009 -0.00005 -0.00004 -0.00003 -0.00019 -0.00022 0.00007 0.00017 0.00058 0.00007 0.00004 -0.00002 -0.00033 -0.00010 -0.00005 0.00041 0.00045 0.00005 -0.00001 -0.00007 -0.00007 0.00004 0.00006 0.00004 0.00020 0.00018 -0.00005 -0.00000 -0.00009 -0.00015 -0.00033 0.00016 0.00032 0.00034 0.00059 0.00061 -0.00085 -0.00122 -0.00055 -0.00092 0.00031 0.00076 0.00055 0.00100 -0.00043 -0.00021 -0.00040 -0.00018 -0.00048 -0.00047 -0.00051 -0.00035 -0.00035 -0.00038 -0.00006 0.00021 0.00001 -0.00001 0.00030 -0.00020 -0.00001 -0.00001 0.00011 -0.00009 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00007 -0.00001 -0.00000 -0.00003 -0.00002 -0.00011 0.00002 0.00010 0.00028 0.00012 0.00023 0.00004 -0.00014 0.00002 -0.00002 -0.00005 0.00021 0.00007 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00010 0.00009 -0.00007 -0.00014 -0.00026 0.00017 0.00003 -0.00024 0.00025 -0.00023 0.00035 -0.00013 0.00031 0.00022 0.00044 0.00035 0.00001 0.00017 0.00010 0.00027 0.00019 0.00028 0.00044 0.00052 -0.00050 -0.00051 -0.00052 -0.00007 -0.00008 -0.00009 -0.00014 0.00053 0.00001 -0.00000 0.00068 -0.00043 -0.00001 -0.00001 -0.00027 -0.00021 0.00024 0.00000 0.00002 -0.00005 -0.00000 -0.00016 -0.00006 -0.00004 -0.00006 -0.00021 -0.00033 0.00008 0.00027 0.00086 0.00020 0.00027 0.00002 -0.00048 -0.00008 -0.00006 0.00036 0.00066 0.00013 -0.00000 -0.00007 -0.00007 0.00003 0.00008 0.00004 0.00030 0.00028 -0.00012 -0.00014 -0.00035 0.00002 -0.00030 -0.00008 0.00057 0.00012 0.00094 0.00048 -0.00054 -0.00100 -0.00011 -0.00057 0.00031 0.00093 0.00065 0.00127 -0.00023 0.00007 0.00004 0.00034 -0.00097 -0.00098 -0.00103 -0.00042 -0.00043 -0.00048 1.93994 2.89654 1.86391 1.82576 2.89589 3.34451 1.83502 1.82488 3.34361 1.94008 2.83070 1.82576 1.86404 1.83499 1.82487 2.66024 2.64260 2.66024 1.84373 1.79256 1.91681 1.83378 1.65931 1.95227 1.89832 2.00197 2.00235 1.91680 1.79221 1.84365 1.65981 1.95337 1.83383 1.88042 1.93403 1.88039 1.92387 1.92045 1.92376 3.11228 2.91772 3.11289 2.91822 3.17756 3.03032 3.17743 3.03086 2.80121 0.51567 0.84489 -1.44065 1.85905 -0.00642 -0.11467 -1.98014 0.11421 -1.85937 1.97924 0.00565 -0.84616 -2.80215 1.43968 -0.51630 3.07011 -1.10711 0.99870 -0.99667 1.10930 -3.06808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.001741 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.430402e-08 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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0266 1.5325 0.9863 0.9662 1.5321 1.7701 0.9711 0.9657 1.7695 1.0268 1.4978 0.9661 0.9864 0.9711 0.9657 1.4078 1.3984 1.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6413 102.7183 109.8441 105.0632 95.0562 111.8076 108.7543 114.6886 114.7247 109.8517 102.6906 105.6369 95.0794 111.8822 105.0637 107.7404 110.816 107.7422 110.228 110.0291 110.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 12 1 3 9 10 13 8 10 10 13 8 5 16 14 16 5 16 14 -1 -1 -1 -1 -2 -2 -2 178.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1569 178.3623 167.2097 182.0807 173.6235 182.0703 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 6 6 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 11 1 11 11 12 11 12 17 18 19 17 18 160.4649 29.539 48.355 -82.5709 106.5466 -0.3107 -6.5639 -113.4212 6.526 -106.5877 113.3649 0.2511 -48.4683 -160.5555 82.4855 -29.6016 175.9597 -63.3765 57.2799 -57.0807 63.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0169756454 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:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; 0.000000 3.030879 0.000000 3.646111 0.987953 0.000000 3.255737 6.278605 6.808251 0.000000 3.033188 5.949158 6.361033 0.963841 0.000000 3.332934 0.964773 1.547173 6.544354 6.243246 0.000000 3.779914 6.780497 7.331356 0.962950 1.518647 6.925680 0.000000 1.035575 2.519803 2.903328 3.919039 3.467363 2.932061 4.461921 0.000000 1.684272 1.485129 1.965465 4.862959 4.478609 1.975622 5.386170 1.034884 0.000000 1.483017 4.143765 4.916519 2.702611 2.943189 4.319418 3.120833 2.518372 3.029385 0.000000 1.975270 4.317742 5.131464 3.115041 3.379560 4.276162 3.254774 2.932680 3.331779 0.964731 0.000000 1.964598 4.917510 5.598991 1.722118 2.086621 5.132285 2.188139 2.902843 3.645410 0.988043 1.547335 0.000000 4.863092 2.703048 1.722661 7.747704 7.133342 3.114456 8.287138 3.918643 3.255727 6.276856 6.544877 6.807320 0.000000 4.479520 2.945118 2.088534 7.133410 6.447856 3.380553 7.661642 3.467540 3.033808 5.948125 6.246220 6.360509 0.963853 0.000000 5.383270 3.118513 2.186617 8.282779 7.656177 3.250801 8.739763 4.457835 3.776562 6.776470 6.923969 7.327220 0.963129 1.518608 0.000000 2.159801 3.433676 3.536390 4.072490 3.379988 3.610736 4.416816 1.502364 2.159506 3.431913 3.613220 3.533707 4.075813 3.385445 4.415006 0.000000 3.272740 3.534064 3.240330 5.258474 4.471550 3.812436 5.665361 2.336394 2.622751 4.679526 4.927760 4.817987 3.171060 2.315240 3.492425 1.391027 0.000000 2.729856 3.699945 3.902162 4.576695 4.018102 3.502075 4.661451 2.377904 2.725948 3.705521 3.512489 3.907079 4.572668 4.018399 4.651499 1.387920 2.281264 0.000000 2.618081 4.681618 4.822710 3.159746 2.303048 4.924199 3.485375 2.335904 3.272201 3.524043 3.805877 3.228750 5.266803 4.482174 5.668006 1.391115 2.281416 2.281189 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:-.8412,1.0613,-.1556;2.0736,1.843,.1251;2.8008,1.2335,-.1502;-3.8732,-.0065,-.6723;-3.2233,-.7106,-.7774;2.1394,1.8866,1.0867;-4.3713,-.2636,.1106;.001,.4933,-.3567;.843,1.0597,-.1539;-2.0701,1.8445,.1194;-2.1368,1.895,1.0805;-2.7982,1.2344,-.1525;3.8745,-.0073,-.6747;3.2245,-.7102,-.7861;4.3684,-.2686,.1098;-.0009,-.8913,.2264;1.1362,-1.5453,-.2366;.0037,-.8385,1.6133;-1.1452,-1.5381,-.2291; 1.6262445 0.6123190 0.5100567 -24.64643 -24.64634 -24.64420 -19.15491 -19.14075 -19.14070 -19.13846 -19.13835 -6.86109 -1.20795 -1.16207 -1.16067 -1.05933 -1.03793 -1.03335 -1.02221 -1.01554 -0.58889 -0.57729 -0.54859 -0.54699 -0.54060 -0.53927 -0.53205 -0.50993 -0.49999 -0.43977 -0.42552 -0.42545 -0.41750 -0.41348 -0.41223 -0.40497 -0.39505 -0.38706 -0.37218 -0.36488 -0.34002 -0.33758 -0.33395 -0.33168 -0.00539 0.01165 0.02752 0.03715 0.06657 0.07416 0.09787 0.11026 0.11783 0.12434 0.12866 0.14246 0.15136 0.15242 0.15630 0.16591 0.16689 0.17531 0.17810 0.19350 0.20661 0.20860 0.22123 0.22914 0.24258 0.24354 0.24638 0.25939 0.26082 0.27052 0.27089 0.27961 0.29221 0.29519 0.29974 0.30790 0.31492 0.32759 0.33959 0.34023 0.34337 0.36811 0.38235 0.39147 0.43974 0.44004 0.44219 0.47244 0.49071 0.49263 0.51021 0.51321 0.53386 0.53691 0.54920 0.56379 0.57488 0.58678 0.60200 0.60667 0.65604 0.66489 0.68413 0.74750 0.90465 0.94514 0.95244 0.95390 0.95996 0.96253 0.97684 0.97782 1.00899 1.01459 1.02809 1.04629 1.05323 1.08464 1.08760 1.10043 1.16299 1.21457 1.23642 1.25512 1.26136 1.29086 1.30264 1.30765 1.33638 1.34484 1.35913 1.36946 1.37607 1.38477 1.39288 1.40339 1.40915 1.41488 1.43980 1.44786 1.45016 1.46762 1.50818 1.52124 1.53666 1.57358 1.57568 1.60270 1.60403 1.64146 1.65221 1.68496 1.68535 1.75185 1.76010 1.79183 1.87689 1.96923 1.97522 1.97666 1.98757 2.01707 2.01830 2.04238 2.07165 2.09852 2.12710 2.27733 2.30410 2.31268 2.35153 2.35810 2.39582 2.42548 2.61270 2.61349 2.62805 2.65480 2.69723 2.71392 2.76726 2.79946 2.87655 2.88042 3.07652 3.08950 3.09897 3.11062 3.14391 3.14703 3.16887 3.18515 3.21435 3.26734 3.29802 3.30425 3.32396 3.33055 3.45767 3.56901 3.65542 3.68559 3.68762 3.77373 3.79903 3.79978 3.80071 3.81758 3.83155 3.83789 3.87746 3.87992 3.88542 3.90022 3.90623 3.92629 3.96943 3.97488 4.10193 4.26259 4.27951 4.39565 4.64666 4.66330 4.97282 4.98164 5.00468 5.00842 5.07973 5.36069 5.37613 5.38587 5.38681 5.56928 5.59492 5.59999 5.65584 5.65626 5.81066 6.28827 6.31923 6.34019 6.36435 6.40049 6.44088 6.44408 6.58146 6.62128 14.56709 49.87079 49.87783 49.88974 49.92697 49.96064 66.82537 66.83383 66.83808 1-A. -0.0073 2.1792 4.7110 5.1906 -33.9994 -63.5754 -57.0513 -0.0880 -0.0320 9.2885 17.5426 -12.0334 -5.5093 -0.0880 -0.0320 9.2885 -0.5032 -12.6482 4.6268 -0.1649 -28.6294 79.2086 0.0701 9.7184 14.7782 -0.0439 -1393.0110 -602.9849 -192.6251 -1.1246 -0.0555 -0.4179 29.1600 -0.0114 23.5473 -380.9573 -342.8041 -103.9788 43.7767 -0.2344 0.0084 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8972; 0.000000 3.066207 0.000000 3.650741 0.986331 0.000000 3.225099 6.237787 6.688947 0.000000 2.902825 5.768289 6.102054 0.971059 0.000000 3.343466 0.966151 1.555683 6.409174 6.007775 0.000000 3.836525 6.742175 7.170065 0.965686 1.537176 6.802081 0.000000 1.026645 2.558210 2.927853 3.847628 3.295315 3.039153 4.463216 0.000000 1.669144 1.532083 1.996373 4.775797 4.268802 2.070189 5.334630 1.026755 0.000000 1.532501 4.227459 4.963660 2.736294 2.908863 4.289231 3.264908 2.558495 3.067032 0.000000 2.070650 4.290358 5.055198 3.218907 3.440621 4.132245 3.500257 3.039689 3.345016 0.966146 0.000000 1.996427 4.963389 5.597609 1.769502 2.092120 5.054371 2.309390 2.927402 3.650994 0.986399 1.555689 0.000000 4.775746 2.736613 1.770064 7.433314 6.676300 3.219746 7.881265 3.848094 3.224930 6.238142 6.409614 6.688783 0.000000 4.269089 2.909275 2.092951 6.676391 5.869607 3.441320 7.118451 3.296116 2.902924 5.768817 6.008034 6.101957 0.971059 0.000000 5.335743 3.266452 2.310800 7.882773 7.120033 3.502682 8.232356 4.464886 3.837645 6.743611 6.803563 7.171211 0.965683 1.537180 0.000000 2.140566 3.458871 3.458305 3.752707 2.938117 3.842422 4.197157 1.497814 2.141062 3.458038 3.841337 3.456594 3.754272 2.939713 4.200152 0.000000 3.272960 3.548886 3.184911 5.024927 4.144857 4.105162 5.496333 2.347438 2.619231 4.727423 5.136413 4.801284 2.846725 1.908338 3.351443 1.407826 0.000000 2.712885 3.730329 3.712253 4.025447 3.315319 3.772351 4.168036 2.384906 2.714879 3.726686 3.768232 3.707497 4.030352 3.319458 4.174976 1.398436 2.301961 0.000000 2.620064 4.727604 4.802179 2.847108 1.908557 5.137404 3.351278 2.347412 3.273165 3.549699 4.105945 3.185035 5.025370 4.145425 5.498580 1.407760 2.306804 2.301810 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:-.834,1.1287,-.3485;2.1141,1.9263,-.0759;2.7993,1.2205,-.004;-3.7163,-.2911,-.0693;-2.9344,-.8634,-.1335;2.0663,2.333,.7992;-4.1151,-.5058,.7836;.0003,.5716,-.5667;.8352,1.1282,-.3491;-2.1134,1.9266,-.0744;-2.066,2.3319,.8014;-2.7983,1.2203,-.0038;3.717,-.2917,-.0684;2.9352,-.8641,-.1315;4.1173,-.5064,.7838;-.0005,-.8095,.0131;1.1537,-1.4696,-.4497;-.0025,-.7617,1.4107;-1.1531,-1.4697,-.4528; 1.6927414 0.6593664 0.5278395 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= 2.71D-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 -2.89117266e-03 8.57358332e-01 1.85346107e+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 0.002771004 -0.002938063 -0.000373033 0.000939909 0.001827234 0.000132849 0.000818587 -0.000178146 -0.000650834 -0.000774515 0.002680504 -0.001603846 0.004074208 -0.003509076 -0.001055720 0.000441142 0.001271884 0.002091725 -0.002960522 -0.000943320 0.002691240 -0.000065168 0.002412125 -0.001126757 -0.002673488 -0.002869641 -0.000369067 -0.001009474 0.001863443 0.000078544 -0.000431156 0.001265931 0.002131726 -0.000803052 -0.000150514 -0.000653318 0.000826306 0.002583335 -0.001434914 -0.004032924 -0.003460397 -0.001104433 0.002869193 -0.000912365 0.002554566 0.000018668 0.007058211 -0.004743515 0.010279512 -0.003154649 -0.003619916 0.000058211 0.000325884 0.010675102 -0.010346441 -0.003172379 -0.003620399 0.010675102 0.003297037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106737535233 -707.106739445181 -0.000001909948 -707.106739432488 0.000000012693 -707.106739474292 -0.000000041804 -707.106739474824 -0.000000000532 -707.106739474836 -0.000000000012 -707.106739475 6 7.048383385442e+02 -2.780534483466e+03 8.173958504853e+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) PT8377.900S Fri Apr 21 22:33:04 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 0.597444 -0.755641 0.449237 -0.618356 0.328241 0.325558 0.312748 -0.957266 0.596905 -0.755588 0.325700 0.449566 -0.617566 0.327838 0.312582 0.982314 -0.442715 -0.417383 -0.443619 -0.00000 -24.65711 -24.65711 -24.64922 -19.16831 -19.13860 -19.13855 -19.13523 -19.13520 -6.87460 -1.21242 -1.17055 -1.16497 -1.06833 -1.03229 -1.02864 -1.01764 -1.01508 -0.59867 -0.58679 -0.55354 -0.54864 -0.54256 -0.53597 -0.53219 -0.51039 -0.50460 -0.43938 -0.43313 -0.43048 -0.41572 -0.41398 -0.41199 -0.40631 -0.39795 -0.39122 -0.37974 -0.37176 -0.34159 -0.33869 -0.33038 -0.32992 -0.00488 0.01452 0.02719 0.03830 0.07022 0.07292 0.10525 0.10803 0.12235 0.12351 0.13072 0.14923 0.15227 0.15463 0.16234 0.16812 0.16880 0.17253 0.18126 0.19335 0.20358 0.20538 0.22081 0.22478 0.23856 0.24278 0.24645 0.25910 0.26433 0.26836 0.26897 0.27974 0.28406 0.28913 0.29100 0.29723 0.32282 0.33172 0.33750 0.34778 0.34816 0.36734 0.37263 0.37279 0.42033 0.44093 0.45792 0.48562 0.49718 0.50098 0.50372 0.51370 0.51596 0.53463 0.54252 0.55007 0.58007 0.59674 0.59686 0.62340 0.65698 0.66944 0.67019 0.74510 0.90517 0.94136 0.94499 0.95023 0.97488 0.97937 0.98828 0.99590 1.01199 1.01739 1.02204 1.07209 1.07734 1.08115 1.08942 1.10029 1.14988 1.22813 1.23465 1.24527 1.25955 1.26174 1.28272 1.29290 1.32063 1.33900 1.34459 1.35690 1.36525 1.37484 1.37892 1.39038 1.40926 1.41077 1.43485 1.44640 1.45909 1.46368 1.50036 1.52024 1.53920 1.55947 1.56200 1.60444 1.61302 1.62278 1.64606 1.64737 1.71104 1.75984 1.76101 1.80007 1.86525 1.93199 1.97269 2.00071 2.01378 2.01474 2.02443 2.05202 2.08483 2.17629 2.21786 2.25943 2.28383 2.30928 2.35507 2.36934 2.38246 2.40515 2.58868 2.59553 2.62874 2.65292 2.67730 2.68060 2.72991 2.75331 2.84157 2.86263 3.08078 3.08759 3.09703 3.11201 3.15435 3.15656 3.16113 3.18084 3.20363 3.25930 3.29245 3.29746 3.31915 3.32678 3.44461 3.60509 3.66452 3.69123 3.69843 3.76765 3.77050 3.78759 3.80396 3.80443 3.83220 3.83660 3.87167 3.88131 3.88525 3.89589 3.90424 3.90718 3.95651 3.95961 4.08086 4.23565 4.24940 4.37289 4.64075 4.65187 4.97289 4.99434 4.99545 5.00027 5.07223 5.34530 5.36716 5.38944 5.39169 5.52715 5.60791 5.61158 5.65076 5.65113 5.75946 6.28422 6.30413 6.35151 6.39255 6.40849 6.43741 6.46192 6.56849 6.68756 14.53076 49.86797 49.86898 49.88303 49.91318 49.94641 66.81348 66.82775 66.84106 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 0.598358 -0.743885 0.433960 -0.658642 0.325682 0.327331 0.321398 -0.906858 0.598691 -0.744132 0.327301 0.434104 -0.658755 0.325719 0.321439 0.944586 -0.427571 -0.391331 -0.427398 -0.00000 3.00482974e-03 1.53253446e+00 2.65272790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0076 3.8953 6.7426 7.7869 -47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346 5.6839 -2.8485 -2.8354 0.0087 0.0067 7.2346 0.1657 8.0198 5.0880 0.0487 -12.0128 88.0280 -0.0012 6.0572 27.4422 -0.0051 -1575.2400 -551.3948 -147.4918 -0.0112 0.1690 0.1321 54.5969 -0.0004 14.0001 -355.8251 -251.9763 -105.7487 8.3547 0.0226 -0.0570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1067395 9.07E-9 2.101E-5 4.2258076,-4.4742677,0.2484601,-0.0069313,0.0145633,4.8326626 C01 [X(B1F3H10O5)] 0.0002108 0.8967917 2.9294028 0.000022713 -0.000006407 -0.000043828 0.000025718 0.000022346 -0.000013285 0.000008878 -0.000017262 -0.000021799 0.000018265 -0.000013140 0.000021666 -0.000014256 -0.000005628 0.000011694 -0.000006798 0.000007507 -0.000027138 -0.000002950 0.000004963 0.000001078 0.000001189 0.000010399 0.000058149 -0.000042781 -0.000030833 -0.000031016 -0.000027995 0.000004580 -0.000021668 0.000009803 0.000008607 -0.000025198 0.000004220 0.000021325 -0.000011821 -0.000014852 -0.000010883 0.000022059 0.000009032 0.000013997 0.000015230 0.000002594 0.000008138 0.000005570 0.000041725 -0.000026260 -0.000015071 -0.000038508 0.000004156 0.000041242 0.000001634 0.000014231 0.000008077 0.000002369 -0.000009834 0.000026058 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8971; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 5H2O-BF3/ CONF44 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8972; Optimization 5H2O-BF3/ CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/CONF44/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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0266 1.5325 0.9863 0.9662 1.5321 1.7701 0.9711 0.9657 1.7695 1.0268 1.4978 0.9661 0.9864 0.9711 0.9657 1.4078 1.3984 1.4078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6413 102.7183 109.8441 105.0632 95.0562 111.8076 108.7543 114.6886 114.7247 109.8517 102.6906 105.6369 95.0794 111.8822 105.0637 107.7404 110.816 107.7422 110.228 110.0291 110.2212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 178.303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1569 178.3623 167.2097 182.0807 173.6235 182.0703 173.6602 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 6 6 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 11 1 11 11 12 11 12 17 18 19 17 18 19 160.4649 29.539 48.355 -82.5709 106.5466 -0.3107 -6.5639 -113.4212 6.526 -106.5877 113.3649 0.2511 -48.4683 -160.5555 82.4855 -29.6016 175.9597 -63.3765 57.2799 -57.0807 63.583 -175.7606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00103 0.00116 0.00423 0.00427 0.00723 0.00749 0.00915 0.01085 0.01099 0.01218 0.01302 0.01543 0.02129 0.02310 0.02436 0.02703 0.03203 0.03209 0.03439 0.03591 0.04194 0.04685 0.05078 0.06636 0.07392 0.07412 0.07605 0.08511 0.08628 0.09615 0.09924 0.14304 0.17795 0.19386 0.27255 0.28161 0.32601 0.33572 0.35319 0.39267 0.45257 0.45290 0.49539 0.49603 0.52355 0.52362 0.52590 0.52601 0.71041 0.72893 Angle between quadratic step and forces= 64.75 degrees. 1 2 3 0.00111425 0.00000103 0.00000000 0.00000075 0.00000020 0.00000020 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 1.94008 2.89601 1.86390 1.82576 2.89522 3.34494 1.83504 1.82488 3.34387 1.94029 2.83046 1.82575 1.86402 1.83504 1.82488 2.66041 2.64266 2.66028 1.84379 1.79277 1.91714 1.83370 1.65904 1.95141 1.89812 2.00169 2.00232 1.91727 1.79229 1.84371 1.65945 1.95271 1.83371 1.88043 1.93410 1.88046 1.92384 1.92037 1.92372 3.11197 2.91744 3.11301 2.91836 3.17791 3.03030 3.17773 3.03094 2.80064 0.51555 0.84395 -1.44113 1.85959 -0.00542 -0.11456 -1.97957 0.11390 -1.86031 1.97859 0.00438 -0.84593 -2.80222 1.43964 -0.51665 3.07108 -1.10613 0.99972 -0.99625 1.10973 -3.06760 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00059 0.00006 -0.00001 0.00134 -0.00079 -0.00004 -0.00002 0.00028 -0.00037 0.00009 -0.00000 -0.00007 -0.00004 -0.00001 -0.00020 -0.00003 -0.00006 -0.00011 -0.00037 -0.00082 0.00009 0.00050 0.00193 0.00040 0.00069 0.00010 -0.00097 0.00008 -0.00003 0.00003 0.00070 0.00008 -0.00003 -0.00004 -0.00006 -0.00003 0.00009 0.00006 0.00047 0.00044 -0.00046 -0.00044 -0.00049 0.00035 -0.00022 -0.00031 0.00157 0.00024 0.00229 0.00096 -0.00094 -0.00119 0.00012 -0.00013 0.00016 0.00130 0.00075 0.00189 -0.00006 0.00031 0.00077 0.00115 -0.00211 -0.00219 -0.00218 -0.00083 -0.00090 -0.00089 -0.00017 0.00059 0.00006 -0.00001 0.00134 -0.00079 -0.00004 -0.00002 0.00028 -0.00037 0.00009 -0.00000 -0.00007 -0.00004 -0.00001 -0.00020 -0.00003 -0.00006 -0.00011 -0.00037 -0.00082 0.00009 0.00049 0.00193 0.00040 0.00068 0.00010 -0.00097 0.00008 -0.00003 0.00003 0.00070 0.00008 -0.00003 -0.00004 -0.00006 -0.00003 0.00009 0.00006 0.00047 0.00044 -0.00046 -0.00044 -0.00049 0.00035 -0.00022 -0.00031 0.00157 0.00024 0.00229 0.00096 -0.00094 -0.00119 0.00012 -0.00013 0.00016 0.00130 0.00075 0.00189 -0.00006 0.00031 0.00077 0.00115 -0.00211 -0.00219 -0.00218 -0.00083 -0.00090 -0.00089 1.93991 2.89659 1.86395 1.82575 2.89656 3.34415 1.83500 1.82486 3.34415 1.93992 2.83055 1.82575 1.86396 1.83499 1.82486 2.66021 2.64264 2.66022 1.84368 1.79240 1.91632 1.83379 1.65954 1.95334 1.89852 2.00238 2.00242 1.91631 1.79237 1.84368 1.65947 1.95341 1.83379 1.88040 1.93406 1.88040 1.92381 1.92046 1.92378 3.11244 2.91787 3.11255 2.91792 3.17741 3.03065 3.17751 3.03063 2.80222 0.51579 0.84625 -1.44018 1.85865 -0.00662 -0.11444 -1.97970 0.11406 -1.85901 1.97934 0.00627 -0.84599 -2.80191 1.44042 -0.51550 3.06896 -1.10832 0.99755 -0.99707 1.10883 -3.06849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.003766 0.001114 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.260576e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.2012273187 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) -0.0174545706 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.066207 0.000000 3.650741 0.986331 0.000000 3.225099 6.237787 6.688947 0.000000 2.902825 5.768289 6.102054 0.971059 0.000000 3.343466 0.966151 1.555683 6.409174 6.007775 0.000000 3.836525 6.742175 7.170065 0.965686 1.537176 6.802081 0.000000 1.026645 2.558210 2.927853 3.847628 3.295315 3.039153 4.463216 0.000000 1.669144 1.532083 1.996373 4.775797 4.268802 2.070189 5.334630 1.026755 0.000000 1.532501 4.227459 4.963660 2.736294 2.908863 4.289231 3.264908 2.558495 3.067032 0.000000 2.070650 4.290358 5.055198 3.218907 3.440621 4.132245 3.500257 3.039689 3.345016 0.966146 0.000000 1.996427 4.963389 5.597609 1.769502 2.092120 5.054371 2.309390 2.927402 3.650994 0.986399 1.555689 0.000000 4.775746 2.736613 1.770064 7.433314 6.676300 3.219746 7.881265 3.848094 3.224930 6.238142 6.409614 6.688783 0.000000 4.269089 2.909275 2.092951 6.676391 5.869607 3.441320 7.118451 3.296116 2.902924 5.768817 6.008034 6.101957 0.971059 0.000000 5.335743 3.266452 2.310800 7.882773 7.120033 3.502682 8.232356 4.464886 3.837645 6.743611 6.803563 7.171211 0.965683 1.537180 0.000000 2.140566 3.458871 3.458305 3.752707 2.938117 3.842422 4.197157 1.497814 2.141062 3.458038 3.841337 3.456594 3.754272 2.939713 4.200152 0.000000 3.272960 3.548886 3.184911 5.024927 4.144857 4.105162 5.496333 2.347438 2.619231 4.727423 5.136413 4.801284 2.846725 1.908338 3.351443 1.407826 0.000000 2.712885 3.730329 3.712253 4.025447 3.315319 3.772351 4.168036 2.384906 2.714879 3.726686 3.768232 3.707497 4.030352 3.319458 4.174976 1.398436 2.301961 0.000000 2.620064 4.727604 4.802179 2.847108 1.908557 5.137404 3.351278 2.347412 3.273165 3.549699 4.105945 3.185035 5.025370 4.145425 5.498580 1.407760 2.306804 2.301810 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:-.834,1.1287,-.3485;2.1141,1.9263,-.0759;2.7993,1.2205,-.004;-3.7163,-.2911,-.0693;-2.9344,-.8634,-.1335;2.0663,2.333,.7992;-4.1151,-.5058,.7836;.0003,.5716,-.5667;.8352,1.1282,-.3491;-2.1134,1.9266,-.0744;-2.066,2.3319,.8014;-2.7983,1.2203,-.0038;3.717,-.2917,-.0684;2.9352,-.8641,-.1315;4.1173,-.5064,.7838;-.0005,-.8095,.0131;1.1537,-1.4696,-.4497;-.0025,-.7617,1.4107;-1.1531,-1.4697,-.4528; 1.6927414 0.6593664 0.5278395 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= 2.71D-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 -707.106739474837 -707.106739475 1 7.048383344293e+02 -2.780534494211e+03 8.173958653450e+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= 2.73D+01 1.31D+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= 1.96D+00 1.81D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.59D-02 2.40D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.60D-05 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.61D-07 4.97D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.85D-10 1.64D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.89D-13 5.38D-08. 3 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.26D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.021 0.001 70.230 -0.002 1.919 63.687 70.917 -0.000 65.760 -0.002 2.310 62.290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2424.300S Fri Apr 21 22:38:10 2023 -24.65711 -24.65711 -24.64922 -19.16831 -19.13860 -19.13855 -19.13523 -19.13520 -6.87460 -1.21242 -1.17055 -1.16497 -1.06833 -1.03229 -1.02864 -1.01764 -1.01508 -0.59867 -0.58679 -0.55354 -0.54864 -0.54256 -0.53597 -0.53219 -0.51039 -0.50460 -0.43938 -0.43313 -0.43048 -0.41572 -0.41398 -0.41199 -0.40631 -0.39795 -0.39122 -0.37974 -0.37176 -0.34159 -0.33869 -0.33038 -0.32992 -0.00488 0.01452 0.02719 0.03830 0.07022 0.07292 0.10525 0.10803 0.12235 0.12351 0.13072 0.14923 0.15227 0.15463 0.16234 0.16812 0.16880 0.17253 0.18126 0.19335 0.20358 0.20538 0.22081 0.22478 0.23856 0.24278 0.24645 0.25910 0.26433 0.26836 0.26897 0.27974 0.28406 0.28913 0.29100 0.29723 0.32282 0.33172 0.33750 0.34778 0.34816 0.36734 0.37263 0.37279 0.42033 0.44093 0.45792 0.48562 0.49718 0.50098 0.50372 0.51370 0.51596 0.53463 0.54252 0.55007 0.58007 0.59674 0.59686 0.62340 0.65698 0.66944 0.67019 0.74510 0.90517 0.94136 0.94499 0.95023 0.97488 0.97937 0.98828 0.99590 1.01199 1.01739 1.02204 1.07209 1.07734 1.08115 1.08942 1.10029 1.14988 1.22813 1.23465 1.24527 1.25955 1.26174 1.28272 1.29290 1.32063 1.33900 1.34459 1.35690 1.36525 1.37484 1.37892 1.39038 1.40926 1.41077 1.43485 1.44640 1.45909 1.46368 1.50036 1.52024 1.53920 1.55947 1.56200 1.60444 1.61302 1.62278 1.64606 1.64737 1.71104 1.75984 1.76101 1.80007 1.86525 1.93199 1.97269 2.00071 2.01378 2.01474 2.02443 2.05202 2.08483 2.17629 2.21786 2.25943 2.28383 2.30928 2.35507 2.36934 2.38246 2.40515 2.58868 2.59553 2.62874 2.65292 2.67730 2.68060 2.72991 2.75331 2.84157 2.86263 3.08078 3.08759 3.09703 3.11201 3.15435 3.15656 3.16113 3.18084 3.20363 3.25930 3.29245 3.29746 3.31915 3.32678 3.44461 3.60509 3.66452 3.69123 3.69843 3.76765 3.77050 3.78759 3.80396 3.80443 3.83220 3.83660 3.87167 3.88131 3.88525 3.89589 3.90424 3.90718 3.95651 3.95961 4.08086 4.23565 4.24940 4.37289 4.64075 4.65187 4.97289 4.99434 4.99545 5.00027 5.07223 5.34530 5.36716 5.38944 5.39169 5.52715 5.60791 5.61158 5.65076 5.65113 5.75946 6.28422 6.30413 6.35151 6.39255 6.40849 6.43741 6.46192 6.56849 6.68756 14.53076 49.86797 49.86898 49.88303 49.91318 49.94641 66.81349 66.82775 66.84106 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 0.598358 -0.743885 0.433960 -0.658642 0.325682 0.327331 0.321398 -0.906858 0.598691 -0.744132 0.327301 0.434104 -0.658755 0.325719 0.321439 0.944587 -0.427571 -0.391331 -0.427398 -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 0.017406 -0.011562 0.290192 0.017274 -0.011597 0.944587 -0.427571 -0.391331 -0.427398 -0.00000 3.00468939e-03 1.53253457e+00 2.65272782e+00 7.60208736e+01 7.97645137e-04 7.02303249e+01 -2.30735265e-03 1.91904267e+00 6.36873741e+01 -20.5344 -13.1693 -0.0013 -0.0012 -0.0006 4.4909 34.1482 34.3853 37.2183 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 27.0321 33.7539 36.8970 71.6317 83.9419 106.1446 123.8135 157.6608 209.5462 224.2415 226.3468 227.5282 250.1862 251.7622 305.3094 306.0813 343.3994 361.6417 373.4813 392.6497 461.3356 485.4276 490.0358 495.9796 510.0609 515.3200 521.6044 738.0704 796.4510 825.2911 936.5677 988.3317 1013.6804 1015.0486 1128.0031 1292.4259 1600.6873 1600.8118 1619.8527 1624.4870 1746.1652 2524.7181 2671.3735 3381.3564 3382.5136 3698.9437 3701.3433 3817.0826 3817.1064 3834.4215 3834.6926 9.4564 5.6529 5.3118 7.6518 6.0416 7.6710 5.4326 7.5748 6.4916 6.2390 1.0641 1.0529 8.2454 6.1592 1.1144 1.1520 2.9839 1.1359 4.8714 1.4795 1.5004 2.5442 1.2849 1.6019 2.1632 1.8286 1.8831 10.2881 1.0761 1.0729 9.7707 3.6055 1.1610 7.6823 1.1538 1.1464 1.0772 1.0773 1.0718 1.0695 1.0587 1.1321 1.0543 1.0647 1.0647 1.0545 1.0542 1.0667 1.0667 1.0737 1.0738 0.0041 0.0038 0.0043 0.0231 0.0251 0.0509 0.0491 0.1109 0.1679 0.1848 0.0321 0.0321 0.3041 0.2300 0.0612 0.0636 0.2073 0.0875 0.4004 0.1344 0.1881 0.3532 0.1818 0.2322 0.3316 0.2861 0.3019 3.3020 0.4022 0.4306 5.0496 2.0750 0.7029 4.6635 0.8650 1.1282 1.6261 1.6266 1.6569 1.6629 1.9019 4.2517 4.4329 7.1722 7.1770 8.5010 8.5094 9.1574 9.1574 9.3010 9.3034 13.9230 4.3885 0.3503 1.9623 25.3082 0.9593 0.0216 57.8350 209.7698 8.3401 55.5288 109.7073 6.9170 89.3237 23.7811 68.0184 199.1566 26.2905 173.1580 371.4446 124.4766 107.0014 131.4477 82.8571 300.2577 66.3793 131.0311 7.5937 290.2168 249.7954 586.6115 610.8814 2.8316 378.0908 580.5421 54.8464 186.1615 40.2483 184.2897 44.8742 159.0221 4285.9504 1489.3652 1079.2841 1070.2904 563.5128 119.7819 30.7955 262.4917 198.5678 202.5431 -0.05 -0.03 0.04 -0.03 0.02 -0.06 -0.07 -0.01 0.05 -0.11 0.04 -0.21 -0.10 0.04 -0.03 -0.07 0.11 -0.10 -0.31 0.04 -0.31 -0.04 -0.00 -0.00 -0.05 0.03 -0.05 -0.03 -0.02 0.05 -0.07 -0.10 0.09 -0.07 0.01 -0.05 -0.11 -0.04 0.22 -0.10 -0.04 0.04 -0.32 -0.04 0.32 0.07 -0.00 -0.00 -0.06 -0.03 -0.28 0.43 -0.00 -0.00 -0.06 0.03 0.28 0.00 0.00 -0.10 -0.01 0.00 -0.07 -0.03 -0.00 0.09 0.05 -0.02 0.33 0.04 -0.01 0.18 -0.09 0.11 -0.13 0.25 0.02 0.44 -0.00 0.00 -0.11 -0.00 0.00 -0.11 0.01 0.01 -0.05 0.10 0.10 -0.10 0.04 -0.00 0.10 -0.05 -0.02 0.34 -0.04 -0.01 0.19 -0.25 0.03 0.44 -0.00 0.00 -0.12 0.00 0.01 -0.11 -0.01 -0.00 -0.12 0.00 0.00 -0.12 0.01 0.03 0.14 0.03 -0.01 -0.32 0.03 0.00 -0.17 0.03 0.01 -0.15 0.02 -0.01 -0.14 0.05 0.20 -0.42 -0.09 -0.12 -0.24 -0.05 -0.00 0.00 0.01 -0.03 -0.13 0.03 0.01 0.33 0.04 -0.21 0.43 0.03 -0.00 0.16 0.04 -0.01 0.13 0.02 0.01 0.13 -0.07 0.12 0.21 -0.02 -0.00 0.00 0.03 0.05 0.07 -0.11 -0.00 0.00 0.03 -0.05 -0.06 0.02 -0.11 0.02 -0.19 0.14 -0.03 -0.11 0.21 0.00 0.11 0.27 -0.01 0.05 0.19 -0.01 -0.26 0.15 -0.04 0.07 0.28 -0.02 -0.00 -0.16 0.04 -0.02 -0.11 0.02 0.19 0.14 -0.03 0.26 0.15 -0.04 0.11 0.21 -0.00 -0.11 0.27 -0.01 -0.05 0.19 -0.01 -0.07 0.27 -0.03 -0.00 -0.17 0.01 0.01 -0.16 0.00 -0.00 -0.22 0.02 -0.01 -0.16 0.00 0.03 -0.07 -0.18 -0.12 -0.05 0.18 -0.10 -0.03 0.13 0.04 0.03 -0.02 0.01 -0.01 -0.01 -0.32 -0.29 0.28 -0.05 -0.03 -0.08 0.00 -0.08 -0.30 -0.03 -0.07 -0.18 0.12 -0.05 0.18 0.32 -0.29 0.28 0.10 -0.03 0.13 -0.04 0.03 -0.02 -0.01 -0.01 -0.01 0.05 -0.03 -0.08 -0.00 0.01 -0.07 -0.00 -0.08 0.05 -0.00 0.29 -0.08 0.00 -0.07 0.05 0.20 -0.04 -0.05 0.14 0.25 -0.04 0.10 0.22 -0.01 -0.18 -0.07 0.01 -0.20 -0.10 0.01 0.16 0.29 -0.06 -0.15 -0.02 0.04 0.25 -0.00 0.00 0.20 0.04 0.05 0.14 -0.25 0.04 0.15 -0.29 0.06 0.10 -0.22 0.01 -0.18 0.07 -0.01 -0.20 0.10 -0.01 -0.15 0.02 -0.04 0.03 -0.00 0.00 -0.07 -0.22 0.07 -0.03 -0.00 0.00 -0.07 0.22 -0.07 -0.00 -0.06 -0.04 0.02 -0.08 0.00 0.09 -0.02 0.00 -0.33 0.15 0.05 -0.40 0.05 0.05 -0.01 -0.08 0.00 -0.33 0.22 0.07 -0.00 -0.05 -0.05 0.00 -0.06 -0.04 -0.02 -0.08 0.00 0.01 -0.08 0.00 -0.09 -0.02 0.00 0.33 0.15 0.05 0.40 0.05 0.05 0.33 0.22 0.07 -0.00 -0.05 -0.03 0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.02 -0.02 -0.01 -0.06 -0.06 0.00 -0.03 0.07 0.00 -0.09 0.01 -0.00 -0.26 0.19 0.05 -0.37 0.04 0.01 -0.00 0.05 0.01 -0.25 0.26 0.07 -0.01 0.00 -0.00 -0.06 0.06 -0.00 -0.03 -0.07 -0.00 -0.00 -0.05 -0.01 -0.09 -0.01 0.00 -0.26 -0.19 -0.05 -0.37 -0.04 -0.01 -0.25 -0.26 -0.07 0.10 0.00 -0.00 0.24 0.15 0.08 0.04 -0.00 -0.00 0.24 -0.15 -0.08 -0.20 0.02 0.02 0.04 0.29 0.04 0.05 0.33 -0.01 0.18 0.17 0.01 -0.02 -0.11 0.13 0.04 0.21 0.08 -0.17 0.18 -0.16 -0.13 -0.00 -0.00 -0.20 -0.02 -0.02 0.04 -0.29 -0.04 0.04 -0.21 -0.08 0.05 -0.33 0.01 0.18 -0.18 -0.01 -0.02 0.11 -0.13 -0.17 -0.18 0.16 -0.08 -0.00 0.00 -0.06 0.09 -0.06 -0.07 -0.00 0.00 -0.06 -0.09 0.06 0.06 -0.03 -0.05 0.01 0.31 0.04 0.05 0.38 0.04 -0.16 -0.18 -0.01 0.03 0.09 -0.10 -0.08 0.25 0.06 0.09 -0.26 0.09 0.00 -0.05 -0.06 -0.06 -0.03 -0.05 -0.01 0.31 0.04 0.07 0.23 0.07 -0.05 0.38 0.03 0.16 -0.18 -0.01 -0.03 0.08 -0.08 -0.05 -0.28 0.07 0.00 -0.09 -0.01 -0.01 -0.09 0.01 0.00 0.01 -0.02 0.01 -0.09 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.01 0.02 0.21 0.02 0.01 0.01 -0.01 -0.03 0.09 -0.06 0.23 -0.11 -0.24 -0.14 -0.15 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.08 -0.04 -0.01 -0.00 0.08 -0.03 0.02 0.03 0.02 -0.06 0.23 0.62 -0.41 -0.38 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.02 0.08 -0.02 -0.01 -0.03 0.02 0.06 -0.23 -0.04 0.09 -0.05 0.62 0.42 0.38 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.06 -0.23 0.11 0.00 -0.03 -0.21 -0.00 -0.00 0.01 0.01 -0.02 0.08 0.23 -0.16 -0.14 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.06 0.14 0.07 0.32 -0.02 0.05 0.20 -0.16 -0.00 -0.14 -0.16 -0.01 -0.07 -0.07 0.02 0.31 -0.18 0.12 -0.08 -0.14 0.03 -0.11 -0.00 -0.00 -0.06 -0.14 -0.07 0.32 0.02 -0.05 0.31 0.18 -0.11 0.20 0.16 0.00 -0.14 0.16 0.01 -0.07 0.07 -0.02 -0.07 0.14 -0.03 -0.11 -0.00 -0.00 -0.04 0.21 -0.12 -0.12 0.00 -0.00 -0.04 -0.21 0.12 -0.02 0.05 0.03 -0.33 -0.05 -0.05 -0.20 0.10 0.05 -0.09 -0.12 -0.00 -0.00 -0.00 -0.00 -0.41 0.10 -0.13 -0.11 -0.25 -0.05 -0.00 0.02 0.04 0.02 0.04 0.02 0.34 -0.05 -0.05 0.42 0.11 -0.13 0.20 0.10 0.06 0.09 -0.12 -0.00 -0.00 0.00 -0.01 0.10 -0.25 -0.04 -0.00 0.10 0.02 0.03 0.14 0.00 -0.00 -0.06 0.05 -0.03 0.14 0.00 0.04 0.00 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.16 0.01 -0.03 -0.00 0.00 -0.10 0.47 -0.01 0.22 -0.12 -0.26 0.40 -0.02 0.03 -0.00 -0.00 0.04 -0.00 0.03 -0.01 0.04 -0.01 -0.00 -0.29 0.15 0.02 -0.01 -0.21 0.01 0.03 0.00 -0.00 0.08 -0.37 -0.21 -0.31 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.00 0.04 -0.01 -0.02 -0.00 -0.21 0.01 -0.03 -0.00 0.01 -0.07 0.36 -0.03 -0.31 0.16 -0.19 0.30 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 -0.05 0.00 0.03 -0.00 0.03 -0.25 0.12 0.01 0.00 -0.16 -0.02 -0.04 -0.00 -0.01 -0.10 0.47 0.26 0.38 -0.03 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.04 -0.00 -0.01 0.02 0.00 -0.01 0.05 0.24 -0.07 -0.02 0.01 -0.05 0.00 -0.05 -0.01 -0.03 -0.01 -0.04 -0.09 0.27 0.27 0.28 -0.11 -0.12 0.32 0.03 -0.00 0.06 0.18 0.01 0.05 0.24 0.07 -0.02 0.01 -0.28 0.28 -0.11 0.05 0.00 -0.05 0.01 -0.03 -0.01 0.04 -0.09 0.28 0.12 0.33 0.03 0.00 0.01 -0.02 -0.08 -0.10 -0.08 0.00 0.16 -0.02 0.08 -0.10 -0.08 -0.12 -0.04 -0.13 -0.00 -0.02 0.03 -0.02 -0.04 0.06 -0.00 0.01 0.02 0.01 0.04 -0.12 0.40 0.45 -0.17 -0.01 -0.23 -0.05 -0.04 -0.00 -0.00 -0.12 0.04 0.13 -0.00 0.02 -0.03 0.40 -0.44 0.16 -0.02 0.04 -0.06 -0.00 -0.01 -0.02 0.01 -0.04 0.12 -0.01 0.23 0.05 -0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.03 -0.00 -0.00 -0.01 0.00 -0.02 0.32 -0.04 -0.15 -0.09 -0.01 0.00 0.01 0.08 -0.02 -0.00 0.05 0.02 -0.04 0.03 -0.29 0.08 0.22 -0.10 0.08 -0.30 -0.03 0.30 -0.00 0.00 0.32 0.04 0.15 -0.09 0.01 -0.00 0.08 -0.22 0.09 0.01 -0.08 0.02 -0.00 -0.05 -0.02 -0.04 -0.03 0.29 0.08 0.31 0.03 0.05 -0.00 0.00 0.02 0.06 -0.19 -0.21 -0.00 -0.00 0.02 -0.06 0.19 0.03 -0.02 0.02 -0.00 -0.02 0.04 0.01 0.01 0.16 0.01 -0.02 -0.03 0.05 0.02 0.15 0.26 0.49 -0.18 0.06 0.27 0.07 -0.00 -0.02 -0.09 -0.03 -0.03 0.02 0.00 -0.02 0.04 -0.27 0.50 -0.19 -0.01 0.01 0.16 -0.01 -0.02 -0.03 -0.05 0.02 0.16 -0.05 0.27 0.07 -0.00 -0.01 -0.02 0.05 0.03 0.04 0.00 -0.05 -0.03 -0.05 0.03 0.04 0.15 0.10 0.04 0.01 -0.03 0.00 0.15 0.14 0.21 0.01 0.01 0.03 -0.27 -0.34 -0.21 -0.31 0.10 -0.07 -0.07 -0.11 -0.05 0.06 -0.00 0.00 0.16 -0.10 -0.05 0.01 0.03 -0.00 -0.30 -0.10 0.07 0.15 -0.14 -0.21 0.01 -0.01 -0.03 -0.27 0.34 0.22 -0.07 0.12 0.05 -0.07 0.00 0.00 -0.04 0.05 0.04 0.08 0.00 0.00 -0.04 -0.05 -0.05 -0.00 -0.04 -0.15 0.04 -0.01 0.00 -0.02 -0.02 0.41 -0.01 -0.01 -0.03 0.00 -0.01 0.10 -0.44 0.16 -0.10 0.04 0.23 0.06 -0.01 -0.05 -0.08 -0.01 -0.04 -0.17 -0.04 -0.01 0.00 0.38 0.14 -0.09 0.00 -0.01 0.35 0.00 -0.01 -0.03 0.02 -0.05 0.10 -0.05 0.27 0.07 0.00 0.01 0.12 -0.11 0.02 -0.08 -0.00 -0.01 0.17 0.11 0.02 -0.08 0.04 -0.01 -0.14 -0.04 -0.00 -0.00 0.08 0.08 -0.37 0.01 -0.01 -0.03 -0.13 -0.20 0.01 0.39 -0.13 0.08 0.05 0.26 0.06 0.06 -0.00 -0.00 0.04 0.01 0.13 -0.04 0.00 0.00 0.41 0.14 -0.09 0.08 -0.07 0.40 0.01 0.01 0.02 -0.13 0.20 -0.00 0.04 -0.24 -0.06 -0.04 -0.00 0.01 -0.03 0.04 0.02 0.04 0.00 0.01 -0.02 -0.04 -0.03 -0.01 -0.12 0.03 0.02 -0.03 -0.00 0.19 0.16 -0.02 -0.01 -0.00 -0.01 0.36 0.47 0.21 -0.07 -0.04 -0.00 0.04 -0.06 -0.00 -0.00 -0.11 0.07 0.01 -0.12 0.03 -0.02 -0.03 -0.00 0.06 -0.04 0.00 -0.19 0.16 -0.02 0.01 -0.00 -0.01 -0.36 0.47 0.21 -0.04 -0.06 -0.00 0.00 -0.07 0.01 0.05 0.03 -0.04 -0.00 0.07 0.01 -0.05 0.03 -0.04 -0.07 0.12 -0.04 0.02 -0.03 -0.01 0.08 0.06 0.23 -0.02 -0.01 -0.02 0.24 0.31 0.17 -0.41 -0.02 -0.04 0.06 0.07 0.04 -0.00 0.16 0.03 0.06 0.12 -0.04 -0.02 -0.03 -0.01 0.42 -0.02 -0.04 -0.08 0.06 0.25 0.02 -0.01 -0.02 -0.24 0.32 0.17 -0.06 0.06 0.03 0.00 0.10 -0.07 -0.03 -0.06 0.07 -0.00 -0.06 -0.09 0.03 -0.06 0.07 -0.02 -0.04 0.01 0.03 0.02 -0.01 -0.10 -0.09 0.31 0.01 -0.01 -0.02 -0.20 -0.30 -0.07 -0.41 0.02 -0.04 0.03 0.19 0.04 0.00 -0.04 0.12 0.02 -0.04 0.02 -0.03 0.02 -0.01 0.42 0.02 -0.04 0.10 -0.09 0.32 -0.01 -0.01 -0.02 0.21 -0.31 -0.08 -0.03 0.19 0.04 -0.00 -0.06 -0.04 0.09 0.01 0.01 0.00 0.06 -0.06 -0.10 0.01 0.00 0.13 0.00 -0.06 -0.01 0.03 -0.01 -0.14 -0.10 0.05 -0.02 0.01 -0.00 0.37 0.50 0.21 -0.05 0.01 0.00 0.03 -0.09 -0.01 0.11 0.00 -0.00 0.13 -0.00 0.06 -0.01 -0.03 0.01 -0.06 -0.01 -0.00 -0.14 0.11 -0.06 -0.02 -0.01 0.00 0.35 -0.48 -0.20 0.03 0.08 0.01 -0.06 0.00 0.00 -0.06 0.09 0.06 0.07 -0.00 0.00 -0.06 -0.09 -0.06 -0.02 0.36 -0.07 -0.01 -0.01 -0.01 -0.17 -0.16 0.04 -0.01 -0.00 -0.00 0.10 0.13 0.05 -0.00 -0.02 0.00 0.01 -0.03 -0.00 0.00 0.37 -0.14 0.02 0.37 -0.07 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.17 -0.16 0.04 0.01 -0.00 -0.00 -0.10 0.13 0.05 -0.01 -0.03 -0.00 -0.00 -0.06 0.05 0.30 -0.16 -0.12 -0.00 0.03 0.35 -0.30 -0.16 -0.12 0.11 0.18 0.11 -0.01 -0.02 0.02 0.43 0.41 -0.14 -0.02 0.00 -0.01 0.13 0.20 0.07 -0.01 0.08 -0.03 0.02 -0.05 0.00 -0.04 0.00 -0.00 0.11 -0.18 -0.11 -0.01 0.02 -0.02 -0.01 -0.07 0.03 0.42 -0.40 0.14 -0.02 -0.00 0.01 0.13 -0.20 -0.08 0.02 0.05 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.05 0.05 -0.01 0.00 0.02 -0.01 -0.46 -0.43 0.12 -0.02 0.00 -0.00 0.13 0.19 0.07 0.10 -0.04 0.03 0.02 -0.05 0.00 -0.00 -0.02 0.01 -0.05 0.04 -0.01 -0.00 0.02 -0.01 -0.10 -0.05 0.03 0.47 -0.44 0.12 0.02 0.00 -0.00 -0.13 0.19 0.07 -0.02 -0.05 0.00 -0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.10 -0.12 -0.19 0.03 0.03 0.02 -0.11 -0.11 0.02 -0.01 0.00 0.00 0.01 0.01 0.00 0.13 0.04 0.02 -0.02 0.01 -0.00 -0.00 -0.29 0.08 0.10 -0.13 -0.19 -0.03 0.03 0.02 -0.13 0.04 0.02 0.11 -0.11 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 -0.00 -0.00 0.75 -0.26 0.09 -0.10 -0.03 -0.00 -0.04 0.13 -0.09 -0.10 -0.03 0.05 -0.13 0.58 -0.01 -0.01 0.02 -0.01 -0.00 -0.04 -0.00 0.00 0.00 -0.03 -0.05 -0.03 0.11 0.06 -0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.00 0.05 0.13 -0.58 -0.01 0.01 -0.02 0.11 -0.06 0.01 -0.01 0.00 0.04 -0.00 -0.00 -0.00 -0.03 0.05 0.03 -0.02 -0.03 0.00 0.44 0.00 -0.00 -0.11 0.06 0.04 -0.02 -0.00 0.00 -0.11 -0.06 -0.04 0.28 0.25 0.51 -0.02 0.01 0.02 -0.18 -0.15 -0.01 0.01 -0.00 0.00 -0.02 -0.03 -0.01 0.18 0.05 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.28 -0.25 -0.51 -0.02 -0.01 -0.02 0.18 -0.05 -0.01 -0.18 0.15 0.01 0.01 0.00 -0.00 -0.02 0.03 0.01 0.00 -0.01 -0.00 -0.10 -0.00 -0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.13 -0.41 -0.01 -0.01 0.01 0.05 0.04 -0.05 -0.00 0.00 0.00 -0.02 -0.04 -0.02 0.05 0.05 -0.01 -0.03 0.03 -0.00 -0.00 -0.01 0.01 -0.01 0.13 -0.42 0.01 -0.01 0.01 -0.05 0.05 -0.01 -0.05 0.05 -0.05 0.00 0.00 0.00 0.01 -0.04 -0.02 0.03 0.03 -0.00 -0.00 0.22 0.68 0.07 -0.06 -0.06 0.00 -0.01 -0.26 -0.07 -0.06 -0.06 0.06 -0.14 0.68 0.01 0.01 -0.02 -0.01 -0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.07 -0.06 -0.14 0.68 -0.01 0.01 -0.02 0.09 -0.06 0.01 0.01 -0.01 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.06 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.20 -0.56 0.34 0.01 -0.01 0.01 0.09 0.07 -0.07 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.04 0.04 -0.02 0.01 -0.01 0.00 0.05 -0.00 -0.00 -0.20 0.56 -0.34 0.01 0.01 -0.01 -0.04 -0.04 0.02 0.09 -0.07 0.06 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.10 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.07 -0.12 0.26 -0.02 0.01 -0.01 0.20 -0.19 0.04 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 -0.01 0.02 0.04 -0.04 0.15 -0.27 0.59 -0.44 -0.42 0.10 -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 0.02 -0.02 0.04 -0.04 -0.15 -0.27 0.59 0.01 -0.01 0.01 0.44 -0.42 0.09 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 0.02 -0.07 0.12 -0.26 0.20 0.19 -0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.08 -0.04 -0.03 0.01 -0.04 0.09 0.16 0.52 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.34 -0.26 0.13 0.02 0.01 0.01 0.00 0.01 0.00 0.06 -0.08 -0.04 0.03 0.01 -0.04 -0.32 -0.25 0.13 -0.08 0.15 0.50 -0.00 0.00 -0.00 0.01 -0.02 0.02 -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 0.02 0.04 -0.04 0.02 -0.00 0.04 -0.10 -0.16 -0.50 0.00 0.00 -0.01 -0.02 -0.03 0.03 -0.31 0.26 -0.13 0.03 0.01 0.01 -0.01 0.00 0.00 0.03 -0.05 0.04 0.03 0.00 -0.04 -0.33 -0.27 0.13 -0.10 0.17 0.53 0.00 -0.00 0.01 -0.02 0.03 -0.02 0.03 -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 0.42 0.55 0.07 0.00 -0.01 -0.01 0.07 0.07 0.08 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.05 0.02 0.01 -0.00 0.00 -0.00 -0.06 0.00 -0.42 0.55 0.07 -0.00 -0.01 -0.01 -0.01 -0.05 0.02 -0.07 0.07 0.08 -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 0.58 -0.36 -0.15 0.00 0.01 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.59 0.37 0.15 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.04 0.04 -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 0.58 -0.39 -0.12 -0.00 -0.00 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.05 0.02 -0.57 -0.38 -0.12 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.03 0.03 -0.01 -0.00 0.00 0.00 0.01 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 -0.06 0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.04 0.01 -0.02 -0.05 -0.06 0.70 0.70 -0.06 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 -0.01 0.70 -0.70 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.04 -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 -0.05 -0.03 -0.00 0.01 -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 0.03 -0.03 0.00 -0.03 0.03 -0.01 0.55 -0.40 -0.06 -0.00 0.01 0.01 -0.10 -0.03 0.18 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.00 -0.03 -0.03 0.01 0.54 0.39 0.06 -0.10 0.03 -0.17 -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 0.03 -0.03 0.00 0.03 -0.03 0.01 -0.54 0.39 0.06 -0.00 0.01 0.01 0.10 0.03 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.01 0.55 0.40 0.06 -0.10 0.03 -0.18 -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 0.01 -0.02 -0.04 -0.04 0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.05 0.35 0.72 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.02 0.03 -0.04 -0.25 -0.52 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -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 0.01 -0.01 -0.00 0.00 -0.02 -0.03 -0.03 0.02 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.04 0.25 0.52 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.04 0.05 0.35 0.73 0.04 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -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 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 -0.04 -0.18 0.14 0.00 0.00 -0.01 -0.02 -0.33 -0.17 0.69 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.00 0.02 -0.00 0.03 -0.12 -0.10 -0.00 -0.24 0.12 -0.48 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 -0.00 0.02 0.00 -0.03 -0.13 0.10 0.00 -0.00 0.01 0.02 -0.23 -0.12 0.48 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.00 -0.03 0.00 -0.04 0.18 0.14 0.00 0.33 -0.17 0.69 -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 1066.16477 2737.08416 3419.10982 1.0 -0.0 0.0 0.0 0.99993 0.01166 -0.0 -0.01166 0.99993 asymmetric 1 0.08124 0.03164 0.02533 1.69274 0.65937 0.52784 353988.4 38.89 48.56 53.09 103.06 120.77 152.72 178.14 226.84 301.49 322.63 325.66 327.36 359.96 362.23 439.27 440.38 494.08 520.32 537.36 564.94 663.76 698.42 705.05 713.60 733.86 741.43 750.47 1061.92 1145.92 1187.41 1347.51 1421.99 1458.46 1460.43 1622.94 1859.51 2303.03 2303.21 2330.61 2337.27 2512.34 3632.51 3843.51 4865.02 4866.68 5321.95 5325.41 5491.93 5491.96 5516.88 5517.27 0.134827 0.151189 0.152133 0.090422 -706.971912 -706.955550 -706.954606 -707.016317 94.873 54.866 129.881 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.679 93.095 48.905 58.120 1 0.593 1.984 6.036 2 0.594 1.983 5.596 3 0.594 1.982 5.419 4 0.598 1.968 4.108 5 0.601 1.960 3.797 6 0.605 1.944 3.338 7 0.610 1.929 3.040 8 0.621 1.894 2.578 9 0.642 1.826 2.048 10 0.649 1.804 1.925 11 0.650 1.801 1.908 12 0.651 1.799 1.898 13 0.663 1.762 1.729 14 0.664 1.760 1.718 15 0.696 1.664 1.388 16 0.696 1.662 1.383 17 0.722 1.589 1.196 18 0.736 1.551 1.115 19 0.745 1.527 1.065 20 0.760 1.486 0.990 21 0.819 1.336 0.762 22 0.841 1.282 0.696 23 0.846 1.272 0.684 24 0.852 1.259 0.668 25 0.865 1.228 0.633 26 0.870 1.216 0.621 27 0.877 1.202 0.606 0.256233e-41 -41.591365 -95.767656 0.265903e+21 20.424723 47.029663 0.290136e-55 -55.537399 -127.879587 1 0.766044e+01 0.884253 2.036069 2 0.613250e+01 0.787637 1.813602 3 0.560889e+01 0.748877 1.724352 4 0.287857e+01 0.459176 1.057292 5 0.245187e+01 0.389497 0.896851 6 0.193111e+01 0.285806 0.658093 7 0.164905e+01 0.217233 0.500197 8 0.128320e+01 0.108293 0.249354 9 0.948011e+00 -0.023187 -0.053389 10 0.880519e+00 -0.055261 -0.127244 11 0.871542e+00 -0.059712 -0.137491 12 0.866574e+00 -0.062194 -0.143207 13 0.780036e+00 -0.107885 -0.248415 14 0.774572e+00 -0.110938 -0.255444 15 0.621024e+00 -0.206892 -0.476386 16 0.619184e+00 -0.208180 -0.479353 17 0.539560e+00 -0.267961 -0.617002 18 0.506274e+00 -0.295615 -0.680678 19 0.486302e+00 -0.313094 -0.720924 20 0.456360e+00 -0.340692 -0.784473 21 0.368278e+00 -0.433824 -0.998917 22 0.342926e+00 -0.464799 -1.070239 23 0.338344e+00 -0.470642 -1.083693 24 0.332551e+00 -0.478142 -1.100963 25 0.319334e+00 -0.495755 -1.141519 26 0.314572e+00 -0.502280 -1.156543 27 0.309000e+00 -0.510041 -1.174413 0.301085e+07 6.478689 14.917733 1 0.817674e+01 0.912580 2.101293 2 0.665285e+01 0.823008 1.895045 3 0.613113e+01 0.787540 1.813379 4 0.342167e+01 0.534238 1.230128 5 0.300233e+01 0.477459 1.099389 6 0.249479e+01 0.397033 0.914203 7 0.222318e+01 0.346975 0.798939 8 0.187717e+01 0.273503 0.629764 9 0.157179e+01 0.196393 0.452212 10 0.151258e+01 0.179718 0.413815 11 0.150478e+01 0.177473 0.408648 12 0.150048e+01 0.176229 0.405782 13 0.142653e+01 0.154281 0.355244 14 0.142193e+01 0.152879 0.352018 15 0.129729e+01 0.113037 0.260277 16 0.129586e+01 0.112557 0.259172 17 0.123561e+01 0.091882 0.211566 18 0.121156e+01 0.083344 0.191906 19 0.119749e+01 0.078271 0.180226 20 0.117695e+01 0.070759 0.162928 21 0.112099e+01 0.049602 0.114212 22 0.110630e+01 0.043873 0.101020 23 0.110372e+01 0.042858 0.098685 24 0.110049e+01 0.041587 0.095757 25 0.109327e+01 0.038729 0.089177 26 0.109072e+01 0.037715 0.086842 27 0.108778e+01 0.036540 0.084136 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.113073e+07 6.053358 13.938373 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0076 3.8953 6.7426 7.7869 -47.0394 -55.5717 -55.5587 0.0087 0.0067 7.2346 5.6839 -2.8485 -2.8354 0.0087 0.0067 7.2346 0.1657 8.0198 5.0880 0.0487 -12.0128 88.0280 -0.0012 6.0572 27.4422 -0.0051 -1575.2401 -551.3949 -147.4918 -0.0112 0.1690 0.1321 54.5969 -0.0004 14.0001 -355.8251 -251.9763 -105.7487 8.3547 0.0226 -0.0570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1067395 1.683E-9 2.101E-5 0.1348271 0.1511891 -706.9555504 -706.9546062 -707.0163171 4.2258081,-4.4742681,0.24846,-0.0069309,0.0145637,4.832662 C01 [X(B1F3H10O5)] 0.0002107 0.8967919 2.9294027 1.3062056 -0.5445003 -0.2986362 -0.5458096 0.6317467 0.1522959 -0.3283051 0.1681817 0.5123175 -1.2623223 -0.062171 -0.015559 -0.0997609 -1.0941507 -0.1635031 -0.0670434 -0.1449398 -0.6702506 0.6434875 -0.294747 -0.1003545 -0.3013615 0.8214999 0.1041198 -0.1200876 0.1106433 0.3784758 -0.9797375 -0.1563362 -0.0169536 -0.1677879 -0.8836847 -0.1749122 -0.0275781 -0.1639717 -0.7427326 0.6595166 -0.0325103 -0.0302082 -0.0336695 0.3626408 0.0521822 -0.0733494 0.0745336 0.4044532 0.3857228 0.0177093 -0.0425849 0.0268442 0.4284499 0.0398432 -0.0092493 0.0019196 0.3238175 0.4199083 0.0327862 -0.001864 0.0002112 0.3515427 0.080415 0.0209557 0.047895 0.3607983 -1.6033296 -0.000605 -0.000957 -0.0003037 -1.5317885 -0.0903557 -0.0006121 -0.0901242 -0.7754868 1.3075269 0.5437767 0.3004925 0.5449166 0.6304034 0.1529235 0.3300909 0.1687876 0.5134767 -1.262291 0.0624565 0.0138398 0.0998152 -1.094454 -0.1638196 0.0652432 -0.1455087 -0.6705805 0.3855656 -0.0176662 0.0428029 -0.0268911 0.4283988 0.0398902 0.0093869 0.0019991 0.3238936 0.6442033 0.2950334 0.1015325 0.3016833 0.8209118 0.1052786 0.1212804 0.1118315 0.3793674 -0.9792534 0.1564391 0.0161329 0.1678696 -0.8839395 -0.1743246 0.0268241 -0.1635199 -0.7425576 0.6595825 0.0319687 0.0307896 0.0331684 0.3623608 0.0522394 0.0738373 0.0745307 0.4045771 0.4198386 -0.0329112 0.001979 -0.0003072 0.3515258 0.0804076 -0.0208574 0.0478568 0.3608098 2.3435381 0.0003484 0.0000609 0.0001857 2.4059922 0.0229062 0.0000498 -0.0648799 2.2619726 -1.2446227 0.2054284 0.2258635 0.2173782 -0.7184362 -0.1297451 0.2212747 -0.1151195 -0.693957 -0.6006038 -0.000597 0.0017614 -0.0004715 -0.6714083 0.1445927 0.0018548 0.1958255 -1.2319263 -1.2429356 -0.2039026 -0.2281376 -0.2157093 -0.7176109 -0.130434 -0.2237154 -0.1159407 -0.6964681 76.0208555|-0.0075841|69.0585686|0.0134428|3.158548|64.8591485 0.000022722 -0.000006407 -0.000043835 0.000025723 0.000022333 -0.000013266 0.000008871 -0.000017242 -0.000021797 0.000018259 -0.000013150 0.000021679 -0.000014257 -0.000005629 0.000011697 -0.000006795 0.000007504 -0.000027155 -0.000002945 0.000004968 0.000001061 0.000001194 0.000010358 0.000058174 -0.000042791 -0.000030832 -0.000031023 -0.000028001 0.000004568 -0.000021654 0.000009800 0.000008605 -0.000025210 0.000004229 0.000021343 -0.000011820 -0.000014849 -0.000010894 0.000022070 0.000009037 0.000013998 0.000015234 0.000002589 0.000008144 0.000005554 0.000041693 -0.000026268 -0.000015074 -0.000038538 0.000004171 0.000041260 0.000001634 0.000014237 0.000008020 0.000002424 -0.000009808 0.000026087 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8971; 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8972; 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/ CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 551.2012273187 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) -0.0174545706 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.066207 0.000000 3.650741 0.986331 0.000000 3.225099 6.237787 6.688947 0.000000 2.902825 5.768289 6.102054 0.971059 0.000000 3.343466 0.966151 1.555683 6.409174 6.007775 0.000000 3.836525 6.742175 7.170065 0.965686 1.537176 6.802081 0.000000 1.026645 2.558210 2.927853 3.847628 3.295315 3.039153 4.463216 0.000000 1.669144 1.532083 1.996373 4.775797 4.268802 2.070189 5.334630 1.026755 0.000000 1.532501 4.227459 4.963660 2.736294 2.908863 4.289231 3.264908 2.558495 3.067032 0.000000 2.070650 4.290358 5.055198 3.218907 3.440621 4.132245 3.500257 3.039689 3.345016 0.966146 0.000000 1.996427 4.963389 5.597609 1.769502 2.092120 5.054371 2.309390 2.927402 3.650994 0.986399 1.555689 0.000000 4.775746 2.736613 1.770064 7.433314 6.676300 3.219746 7.881265 3.848094 3.224930 6.238142 6.409614 6.688783 0.000000 4.269089 2.909275 2.092951 6.676391 5.869607 3.441320 7.118451 3.296116 2.902924 5.768817 6.008034 6.101957 0.971059 0.000000 5.335743 3.266452 2.310800 7.882773 7.120033 3.502682 8.232356 4.464886 3.837645 6.743611 6.803563 7.171211 0.965683 1.537180 0.000000 2.140566 3.458871 3.458305 3.752707 2.938117 3.842422 4.197157 1.497814 2.141062 3.458038 3.841337 3.456594 3.754272 2.939713 4.200152 0.000000 3.272960 3.548886 3.184911 5.024927 4.144857 4.105162 5.496333 2.347438 2.619231 4.727423 5.136413 4.801284 2.846725 1.908338 3.351443 1.407826 0.000000 2.712885 3.730329 3.712253 4.025447 3.315319 3.772351 4.168036 2.384906 2.714879 3.726686 3.768232 3.707497 4.030352 3.319458 4.174976 1.398436 2.301961 0.000000 2.620064 4.727604 4.802179 2.847108 1.908557 5.137404 3.351278 2.347412 3.273165 3.549699 4.105945 3.185035 5.025370 4.145425 5.498580 1.407760 2.306804 2.301810 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:-.834,1.1287,-.3485;2.1141,1.9263,-.0759;2.7993,1.2205,-.004;-3.7163,-.2911,-.0693;-2.9344,-.8634,-.1335;2.0663,2.333,.7992;-4.1151,-.5058,.7836;.0003,.5716,-.5667;.8352,1.1282,-.3491;-2.1134,1.9266,-.0744;-2.066,2.3319,.8014;-2.7983,1.2203,-.0038;3.717,-.2917,-.0684;2.9352,-.8641,-.1315;4.1173,-.5064,.7838;-.0005,-.8095,.0131;1.1537,-1.4696,-.4497;-.0025,-.7617,1.4107;-1.1531,-1.4697,-.4528; 1.6927414 0.6593664 0.5278395 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= 2.71D-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 -707.106739474835 -707.106739475 1 7.048383394777e+02 -2.780534493635e+03 8.173958597210e+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 22:38:18 2023 -24.65711 -24.65711 -24.64922 -19.16831 -19.13860 -19.13855 -19.13523 -19.13520 -6.87460 -1.21242 -1.17055 -1.16497 -1.06833 -1.03229 -1.02864 -1.01764 -1.01508 -0.59867 -0.58679 -0.55354 -0.54864 -0.54256 -0.53597 -0.53219 -0.51039 -0.50460 -0.43938 -0.43313 -0.43048 -0.41572 -0.41398 -0.41199 -0.40631 -0.39795 -0.39122 -0.37974 -0.37176 -0.34159 -0.33869 -0.33038 -0.32992 -0.00488 0.01452 0.02719 0.03830 0.07022 0.07292 0.10525 0.10803 0.12235 0.12351 0.13072 0.14923 0.15227 0.15463 0.16234 0.16812 0.16880 0.17253 0.18126 0.19335 0.20358 0.20538 0.22081 0.22478 0.23856 0.24278 0.24645 0.25910 0.26433 0.26836 0.26897 0.27974 0.28406 0.28913 0.29100 0.29723 0.32282 0.33172 0.33750 0.34778 0.34816 0.36734 0.37263 0.37279 0.42033 0.44093 0.45792 0.48562 0.49718 0.50098 0.50372 0.51370 0.51596 0.53463 0.54252 0.55007 0.58007 0.59674 0.59686 0.62340 0.65698 0.66944 0.67019 0.74510 0.90517 0.94136 0.94499 0.95023 0.97488 0.97937 0.98828 0.99590 1.01199 1.01739 1.02204 1.07209 1.07734 1.08115 1.08942 1.10029 1.14988 1.22813 1.23465 1.24527 1.25955 1.26174 1.28272 1.29290 1.32063 1.33900 1.34459 1.35690 1.36525 1.37484 1.37892 1.39038 1.40926 1.41077 1.43485 1.44640 1.45909 1.46368 1.50036 1.52024 1.53920 1.55947 1.56200 1.60444 1.61302 1.62278 1.64606 1.64737 1.71104 1.75984 1.76101 1.80007 1.86525 1.93199 1.97269 2.00071 2.01378 2.01474 2.02443 2.05202 2.08483 2.17629 2.21786 2.25943 2.28383 2.30928 2.35507 2.36934 2.38246 2.40515 2.58868 2.59553 2.62874 2.65292 2.67730 2.68060 2.72991 2.75331 2.84157 2.86263 3.08078 3.08759 3.09703 3.11201 3.15435 3.15656 3.16113 3.18084 3.20363 3.25930 3.29245 3.29746 3.31915 3.32678 3.44461 3.60509 3.66452 3.69123 3.69843 3.76765 3.77050 3.78759 3.80396 3.80443 3.83220 3.83660 3.87167 3.88131 3.88525 3.89589 3.90424 3.90718 3.95651 3.95961 4.08086 4.23565 4.24940 4.37289 4.64075 4.65187 4.97289 4.99434 4.99545 5.00027 5.07223 5.34530 5.36716 5.38944 5.39169 5.52715 5.60791 5.61158 5.65076 5.65113 5.75946 6.28422 6.30413 6.35151 6.39255 6.40849 6.43741 6.46192 6.56849 6.68756 14.53076 49.86797 49.86898 49.88303 49.91318 49.94641 66.81349 66.82775 66.84106 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 0.598358 -0.743885 0.433960 -0.658642 0.325682 0.327331 0.321398 -0.906858 0.598691 -0.744132 0.327301 0.434104 -0.658755 0.325719 0.321439 0.944586 -0.427571 -0.391331 -0.427398 0.00000 0.0076 3.8953 6.7426 7.7869 -47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346 5.6839 -2.8485 -2.8354 0.0087 0.0067 7.2346 0.1657 8.0198 5.0880 0.0487 -12.0128 88.0280 -0.0012 6.0572 27.4422 -0.0051 -1575.2400 -551.3948 -147.4918 -0.0112 0.1690 0.1321 54.5969 -0.0004 14.0001 -355.8251 -251.9763 -105.7487 8.3547 0.0226 -0.0570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1067395 RMSD=1.243e-09 Dipole=0.0002109,0.8967916,2.9294029 Quadrupole=4.2258076,-4.474268,0.2484604,-0.0069314,0.0145633,4.8326627 PG=C01 [X(B1F3H10O5)] 0 -0.8360568134 1.1483184669 -0.2107706291 0 2.112021717 1.862029373 0.2376458929 0 2.7968261473 1.1576369422 0.1497600674 0 -3.7193610973 -0.2957231772 -0.2614148474 0 -2.9376855189 -0.8395120263 -0.4517633609 0 2.0632160081 2.0615405867 1.1817119258 0 -4.1194212142 -0.6964567644 0.5208348076 0 -0.0017687315 0.6539040944 -0.5476952576 0 0.8330864696 1.1467635248 -0.2095636228 0 -2.1154347729 1.8650853588 0.2341962298 0 -2.0690272395 2.0630523839 1.1787036267 0 -2.8007779964 1.1614958145 0.1433752234 0 3.7139438146 -0.3020421505 -0.2519338404 0 2.9319124479 -0.8450725798 -0.4429871378 0 4.1129260471 -0.7031664286 0.5306622031 0 -0.0038969763 -0.8221440967 -0.2932836571 0 1.1505228039 -1.3621838614 -0.8913192996 0 -0.0077429312 -1.0898508262 1.0792841146 0 -1.1562724329 -1.3598845405 -0.8971495589 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8972; 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/ CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 551.2012273187 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) -0.0174545706 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.066207 0.000000 3.650741 0.986331 0.000000 3.225099 6.237787 6.688947 0.000000 2.902825 5.768289 6.102054 0.971059 0.000000 3.343466 0.966151 1.555683 6.409174 6.007775 0.000000 3.836525 6.742175 7.170065 0.965686 1.537176 6.802081 0.000000 1.026645 2.558210 2.927853 3.847628 3.295315 3.039153 4.463216 0.000000 1.669144 1.532083 1.996373 4.775797 4.268802 2.070189 5.334630 1.026755 0.000000 1.532501 4.227459 4.963660 2.736294 2.908863 4.289231 3.264908 2.558495 3.067032 0.000000 2.070650 4.290358 5.055198 3.218907 3.440621 4.132245 3.500257 3.039689 3.345016 0.966146 0.000000 1.996427 4.963389 5.597609 1.769502 2.092120 5.054371 2.309390 2.927402 3.650994 0.986399 1.555689 0.000000 4.775746 2.736613 1.770064 7.433314 6.676300 3.219746 7.881265 3.848094 3.224930 6.238142 6.409614 6.688783 0.000000 4.269089 2.909275 2.092951 6.676391 5.869607 3.441320 7.118451 3.296116 2.902924 5.768817 6.008034 6.101957 0.971059 0.000000 5.335743 3.266452 2.310800 7.882773 7.120033 3.502682 8.232356 4.464886 3.837645 6.743611 6.803563 7.171211 0.965683 1.537180 0.000000 2.140566 3.458871 3.458305 3.752707 2.938117 3.842422 4.197157 1.497814 2.141062 3.458038 3.841337 3.456594 3.754272 2.939713 4.200152 0.000000 3.272960 3.548886 3.184911 5.024927 4.144857 4.105162 5.496333 2.347438 2.619231 4.727423 5.136413 4.801284 2.846725 1.908338 3.351443 1.407826 0.000000 2.712885 3.730329 3.712253 4.025447 3.315319 3.772351 4.168036 2.384906 2.714879 3.726686 3.768232 3.707497 4.030352 3.319458 4.174976 1.398436 2.301961 0.000000 2.620064 4.727604 4.802179 2.847108 1.908557 5.137404 3.351278 2.347412 3.273165 3.549699 4.105945 3.185035 5.025370 4.145425 5.498580 1.407760 2.306804 2.301810 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:-.834,1.1287,-.3485;2.1141,1.9263,-.0759;2.7993,1.2205,-.004;-3.7163,-.2911,-.0693;-2.9344,-.8634,-.1335;2.0663,2.333,.7992;-4.1151,-.5058,.7836;.0003,.5716,-.5667;.8352,1.1282,-.3491;-2.1134,1.9266,-.0744;-2.066,2.3319,.8014;-2.7983,1.2203,-.0038;3.717,-.2917,-.0684;2.9352,-.8641,-.1315;4.1173,-.5064,.7838;-.0005,-.8095,.0131;1.1537,-1.4696,-.4497;-.0025,-.7617,1.4107;-1.1531,-1.4697,-.4528; 1.6927414 0.6593664 0.5278395 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= 2.71D-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 -707.106739474835 -707.106739475 1 7.048383394778e+02 -2.780534493635e+03 8.173958597210e+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 7.9577 155.80 0.0157 0.000 40 43 0.30334 41 42 0.62891 -706.814299636 2 Singlet-A 7.9699 155.57 0.1048 0.000 40 42 0.62424 41 43 0.30882 3 Singlet-A 8.1814 151.54 0.1229 0.000 38 43 0.17639 39 42 0.65192 40 43 -0.10937 4 Singlet-A 8.2644 150.02 0.0120 0.000 38 42 0.65552 39 43 0.20627 5 Singlet-A 8.6896 142.68 0.0168 0.000 40 42 -0.31893 41 43 0.61152 6 Singlet-A 8.7000 142.51 0.0013 0.000 39 42 0.13789 40 43 0.60680 41 42 -0.30657 7 Singlet-A 8.9065 139.21 0.0124 0.000 37 42 -0.26143 38 42 -0.21508 39 43 0.59375 40 44 0.12286 8 Singlet-A 8.9912 137.90 0.0011 0.000 38 43 0.61989 39 42 -0.20601 41 44 0.22902 9 Singlet-A 9.0686 136.72 0.0000 0.000 38 43 -0.26346 39 44 0.11180 41 44 0.63032 10 Singlet-A 9.0807 136.54 0.0247 0.000 37 42 -0.22328 38 44 0.11931 39 43 -0.24010 40 44 0.60219 11 Singlet-A 9.1330 135.75 0.0132 0.000 37 42 0.59681 39 43 0.17305 40 44 0.29864 12 Singlet-A 9.2584 133.92 0.0126 0.000 39 44 0.66895 41 44 -0.13171 13 Singlet-A 9.3234 132.98 0.0004 0.000 36 42 0.68908 14 Singlet-A 9.3297 132.89 0.0022 0.000 37 42 0.13330 38 44 0.66628 15 Singlet-A 9.3643 132.40 0.0005 0.000 41 45 0.69700 16 Singlet-A 9.3775 132.21 0.0027 0.000 40 45 0.69723 17 Singlet-A 9.5778 129.45 0.0054 0.000 39 45 0.69955 18 Singlet-A 9.6302 128.74 0.0066 0.000 38 45 0.69777 19 Singlet-A 9.6487 128.50 0.0374 0.000 33 43 0.10868 34 43 0.10451 35 42 0.67296 20 Singlet-A 9.7736 126.86 0.0001 0.000 37 43 0.69724 PT1989S Fri Apr 21 22:42:27 2023 -24.65711 -24.65711 -24.64922 -19.16831 -19.13860 -19.13855 -19.13523 -19.13520 -6.87460 -1.21242 -1.17055 -1.16497 -1.06833 -1.03229 -1.02864 -1.01764 -1.01508 -0.59867 -0.58679 -0.55354 -0.54864 -0.54256 -0.53597 -0.53219 -0.51039 -0.50460 -0.43938 -0.43313 -0.43048 -0.41572 -0.41398 -0.41199 -0.40631 -0.39795 -0.39122 -0.37974 -0.37176 -0.34159 -0.33869 -0.33038 -0.32992 -0.00488 0.01452 0.02719 0.03830 0.07022 0.07292 0.10525 0.10803 0.12235 0.12351 0.13072 0.14923 0.15227 0.15463 0.16234 0.16812 0.16880 0.17253 0.18126 0.19335 0.20358 0.20538 0.22081 0.22478 0.23856 0.24278 0.24645 0.25910 0.26433 0.26836 0.26897 0.27974 0.28406 0.28913 0.29100 0.29723 0.32282 0.33172 0.33750 0.34778 0.34816 0.36734 0.37263 0.37279 0.42033 0.44093 0.45792 0.48562 0.49718 0.50098 0.50372 0.51370 0.51596 0.53463 0.54252 0.55007 0.58007 0.59674 0.59686 0.62340 0.65698 0.66944 0.67019 0.74510 0.90517 0.94136 0.94499 0.95023 0.97488 0.97937 0.98828 0.99590 1.01199 1.01739 1.02204 1.07209 1.07734 1.08115 1.08942 1.10029 1.14988 1.22813 1.23465 1.24527 1.25955 1.26174 1.28272 1.29290 1.32063 1.33900 1.34459 1.35690 1.36525 1.37484 1.37892 1.39038 1.40926 1.41077 1.43485 1.44640 1.45909 1.46368 1.50036 1.52024 1.53920 1.55947 1.56200 1.60444 1.61302 1.62278 1.64606 1.64737 1.71104 1.75984 1.76101 1.80007 1.86525 1.93199 1.97269 2.00071 2.01378 2.01474 2.02443 2.05202 2.08483 2.17629 2.21786 2.25943 2.28383 2.30928 2.35507 2.36934 2.38246 2.40515 2.58868 2.59553 2.62874 2.65292 2.67730 2.68060 2.72991 2.75331 2.84157 2.86263 3.08078 3.08759 3.09703 3.11201 3.15435 3.15656 3.16113 3.18084 3.20363 3.25930 3.29245 3.29746 3.31915 3.32678 3.44461 3.60509 3.66452 3.69123 3.69843 3.76765 3.77050 3.78759 3.80396 3.80443 3.83220 3.83660 3.87167 3.88131 3.88525 3.89589 3.90424 3.90718 3.95651 3.95961 4.08086 4.23565 4.24940 4.37289 4.64075 4.65187 4.97289 4.99434 4.99545 5.00027 5.07223 5.34530 5.36716 5.38944 5.39169 5.52715 5.60791 5.61158 5.65076 5.65113 5.75946 6.28422 6.30413 6.35151 6.39255 6.40849 6.43741 6.46192 6.56849 6.68756 14.53076 49.86797 49.86898 49.88303 49.91318 49.94641 66.81349 66.82775 66.84106 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 0.598358 -0.743885 0.433960 -0.658642 0.325682 0.327331 0.321398 -0.906858 0.598691 -0.744132 0.327301 0.434104 -0.658755 0.325719 0.321439 0.944586 -0.427571 -0.391331 -0.427398 -0.00000 0.0076 3.8953 6.7426 7.7869 -47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346 5.6839 -2.8485 -2.8354 0.0087 0.0067 7.2346 0.1657 8.0198 5.0880 0.0487 -12.0128 88.0280 -0.0012 6.0572 27.4422 -0.0051 -1575.2400 -551.3948 -147.4918 -0.0112 0.1690 0.1321 54.5969 -0.0004 14.0001 -355.8251 -251.9763 -105.7487 8.3547 0.0226 -0.0570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1067395 RMSD=1.243e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8360568134 1.1483184669 -0.2107706291 0 2.112021717 1.862029373 0.2376458929 0 2.7968261473 1.1576369422 0.1497600674 0 -3.7193610973 -0.2957231772 -0.2614148474 0 -2.9376855189 -0.8395120263 -0.4517633609 0 2.0632160081 2.0615405867 1.1817119258 0 -4.1194212142 -0.6964567644 0.5208348076 0 -0.0017687315 0.6539040944 -0.5476952576 0 0.8330864696 1.1467635248 -0.2095636228 0 -2.1154347729 1.8650853588 0.2341962298 0 -2.0690272395 2.0630523839 1.1787036267 0 -2.8007779964 1.1614958145 0.1433752234 0 3.7139438146 -0.3020421505 -0.2519338404 0 2.9319124479 -0.8450725798 -0.4429871378 0 4.1129260471 -0.7031664286 0.5306622031 0 -0.0038969763 -0.8221440967 -0.2932836571 0 1.1505228039 -1.3621838614 -0.8913192996 0 -0.0077429312 -1.0898508262 1.0792841146 0 -1.1562724329 -1.3598845405 -0.8971495589 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:-.8361,1.1483,-.2108;2.112,1.862,.2376;2.7968,1.1576,.1498;-3.7194,-.2957,-.2614;-2.9377,-.8395,-.4518;2.0632,2.0615,1.1817;-4.1194,-.6965,.5208;-.0018,.6539,-.5477;.8331,1.1468,-.2096;-2.1154,1.8651,.2342;-2.069,2.0631,1.1787;-2.8008,1.1615,.1434;3.7139,-.302,-.2519;2.9319,-.8451,-.443;4.1129,-.7032,.5307;-.0039,-.8221,-.2933;1.1505,-1.3622,-.8913;-.0077,-1.0899,1.0793;-1.1563,-1.3599,-.8972; 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/ CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 551.2012273187 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) -0.0174545706 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.066207 0.000000 3.650741 0.986331 0.000000 3.225099 6.237787 6.688947 0.000000 2.902825 5.768289 6.102054 0.971059 0.000000 3.343466 0.966151 1.555683 6.409174 6.007775 0.000000 3.836525 6.742175 7.170065 0.965686 1.537176 6.802081 0.000000 1.026645 2.558210 2.927853 3.847628 3.295315 3.039153 4.463216 0.000000 1.669144 1.532083 1.996373 4.775797 4.268802 2.070189 5.334630 1.026755 0.000000 1.532501 4.227459 4.963660 2.736294 2.908863 4.289231 3.264908 2.558495 3.067032 0.000000 2.070650 4.290358 5.055198 3.218907 3.440621 4.132245 3.500257 3.039689 3.345016 0.966146 0.000000 1.996427 4.963389 5.597609 1.769502 2.092120 5.054371 2.309390 2.927402 3.650994 0.986399 1.555689 0.000000 4.775746 2.736613 1.770064 7.433314 6.676300 3.219746 7.881265 3.848094 3.224930 6.238142 6.409614 6.688783 0.000000 4.269089 2.909275 2.092951 6.676391 5.869607 3.441320 7.118451 3.296116 2.902924 5.768817 6.008034 6.101957 0.971059 0.000000 5.335743 3.266452 2.310800 7.882773 7.120033 3.502682 8.232356 4.464886 3.837645 6.743611 6.803563 7.171211 0.965683 1.537180 0.000000 2.140566 3.458871 3.458305 3.752707 2.938117 3.842422 4.197157 1.497814 2.141062 3.458038 3.841337 3.456594 3.754272 2.939713 4.200152 0.000000 3.272960 3.548886 3.184911 5.024927 4.144857 4.105162 5.496333 2.347438 2.619231 4.727423 5.136413 4.801284 2.846725 1.908338 3.351443 1.407826 0.000000 2.712885 3.730329 3.712253 4.025447 3.315319 3.772351 4.168036 2.384906 2.714879 3.726686 3.768232 3.707497 4.030352 3.319458 4.174976 1.398436 2.301961 0.000000 2.620064 4.727604 4.802179 2.847108 1.908557 5.137404 3.351278 2.347412 3.273165 3.549699 4.105945 3.185035 5.025370 4.145425 5.498580 1.407760 2.306804 2.301810 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:-.834,1.1287,-.3485;2.1141,1.9263,-.0759;2.7993,1.2205,-.004;-3.7163,-.2911,-.0693;-2.9344,-.8634,-.1335;2.0663,2.333,.7992;-4.1151,-.5058,.7836;.0003,.5716,-.5667;.8352,1.1282,-.3491;-2.1134,1.9266,-.0744;-2.066,2.3319,.8014;-2.7983,1.2203,-.0038;3.717,-.2917,-.0684;2.9352,-.8641,-.1315;4.1173,-.5064,.7838;-.0005,-.8095,.0131;1.1537,-1.4696,-.4497;-.0025,-.7617,1.4107;-1.1531,-1.4697,-.4528; 1.6927414 0.6593664 0.5278395 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= 5.37D-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 -707.110530211602 -707.126643561751 -0.016113350149 -707.143015024614 -0.016371462863 -707.143152408388 -0.000137383774 -707.143161824346 -0.000009415958 -707.143162606253 -0.000000781907 -707.143162638747 -0.000000032494 -707.143162647209 -0.000000008462 -707.143162647217 -0.000000000008 -707.143162647261 -0.000000000045 -707.143162647 10 7.047340655187e+02 -2.780743086764e+03 8.176723036365e+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. PT1002.600S Fri Apr 21 22:44:33 2023 -24.65517 -24.65516 -24.64706 -19.16609 -19.13820 -19.13815 -19.13491 -19.13489 -6.86396 -1.20845 -1.16736 -1.16163 -1.06598 -1.03108 -1.02729 -1.01637 -1.01372 -0.59513 -0.58449 -0.55168 -0.54725 -0.54064 -0.53461 -0.52949 -0.50749 -0.50179 -0.43856 -0.43178 -0.42928 -0.41532 -0.41343 -0.41148 -0.40578 -0.39764 -0.39070 -0.37894 -0.37114 -0.34147 -0.33860 -0.33056 -0.33010 -0.00542 0.01400 0.02647 0.03742 0.06874 0.07110 0.09961 0.10622 0.11761 0.12093 0.12814 0.14641 0.15055 0.15213 0.16060 0.16336 0.16710 0.17046 0.18018 0.18998 0.19545 0.19819 0.20832 0.22363 0.23255 0.23450 0.24210 0.25113 0.25212 0.26298 0.26444 0.26728 0.26891 0.27397 0.28329 0.28651 0.30265 0.31896 0.32842 0.33707 0.34227 0.36102 0.36524 0.37175 0.39235 0.40163 0.42588 0.43423 0.44329 0.45439 0.45839 0.47546 0.48973 0.50942 0.51026 0.51688 0.52746 0.53550 0.54091 0.55429 0.55576 0.58944 0.59218 0.60872 0.63282 0.63800 0.65229 0.66064 0.67026 0.67163 0.71814 0.72382 0.72605 0.73692 0.74162 0.75984 0.80028 0.80413 0.81030 0.81316 0.82295 0.83496 0.85106 0.87001 0.88057 0.90365 0.90606 0.91835 0.92016 0.95137 0.95351 0.97171 0.97178 0.97976 1.00196 1.01211 1.01796 1.03662 1.03896 1.06712 1.06858 1.08239 1.09878 1.10022 1.11827 1.12416 1.14724 1.17115 1.17216 1.18035 1.18520 1.18924 1.19809 1.22965 1.23822 1.24629 1.24868 1.27272 1.27542 1.28589 1.29945 1.30413 1.31327 1.32054 1.32272 1.33537 1.35440 1.37935 1.38318 1.38744 1.40705 1.41095 1.42252 1.44739 1.45979 1.46672 1.47662 1.52515 1.53849 1.55016 1.56346 1.57078 1.57622 1.58107 1.61641 1.62214 1.63563 1.65010 1.65586 1.66933 1.66993 1.69267 1.70889 1.73572 1.75485 1.77970 1.78778 1.80385 1.82637 1.84912 1.85690 1.90307 2.00491 2.02594 2.04468 2.07556 2.08602 2.15368 2.15602 2.18922 2.25435 2.28602 2.28844 2.31723 2.36328 2.41435 2.52956 2.55233 2.61020 2.63139 2.68928 2.71812 2.72072 2.75768 2.77329 2.78408 2.79606 2.81891 2.82031 2.85879 2.86455 2.96186 3.04039 3.11215 3.12296 3.14065 3.15981 3.17779 3.21807 3.23070 3.28707 3.29054 3.30431 3.32676 3.33743 3.33890 3.38086 3.40154 3.42784 3.43054 3.44200 3.45648 3.47162 3.50091 3.52312 3.53605 3.54033 3.60601 3.64944 3.67741 3.70769 3.71913 3.78260 3.81166 3.81360 4.01484 4.01852 4.04747 4.05397 4.11476 4.12665 4.12883 4.14027 4.15818 4.18667 4.19296 4.28271 4.28580 4.35744 4.35932 4.45330 4.60896 4.61252 4.62808 4.63380 4.63591 4.67094 4.67525 4.67754 4.71318 4.71354 4.72732 4.73773 4.76996 4.77843 4.78197 4.82377 4.84310 4.85801 4.86039 4.87724 4.93608 4.94674 4.95128 4.96329 5.01319 5.01576 5.02312 5.05716 5.06588 5.11323 5.12408 5.13183 5.16866 5.17829 5.18106 5.18282 5.21753 5.25472 5.26245 5.27663 5.28372 5.31332 5.32001 5.34105 5.35826 5.37514 5.39984 5.42189 5.43196 5.43515 5.49082 5.55013 5.55267 5.56935 5.58959 5.60825 5.60881 5.63694 5.65881 5.69445 5.71086 5.72552 5.75260 5.75647 5.80555 5.81004 5.81774 5.90741 5.93226 6.07532 6.37950 6.41871 6.47474 6.48637 6.53056 6.60180 6.64011 6.64174 6.64658 6.65210 6.65521 6.70962 6.71135 6.74951 6.76345 6.77751 6.85976 6.90713 6.91016 6.93300 6.94503 6.94928 6.99518 7.00067 7.00688 7.03030 7.04328 7.07437 7.08142 7.14000 7.16628 7.21349 7.35179 7.35448 7.39372 7.41715 7.45646 7.64149 8.04102 8.04616 14.35497 14.35654 14.38198 14.38244 14.39682 14.41177 14.41238 14.41714 14.43668 14.44510 14.44636 14.46237 14.46624 14.48293 14.57158 14.66976 14.67015 14.67825 14.68250 14.78106 14.94330 15.04306 15.04606 15.07414 15.07451 15.99082 19.32622 19.34070 19.34345 19.36152 19.36476 19.38037 19.39104 19.41268 19.44407 19.45944 19.47748 19.56594 19.57662 19.60585 19.64890 49.99730 49.99809 50.02778 50.02814 50.10224 66.97809 67.05955 67.07204 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 0.689108 -0.785345 0.487972 -0.713503 0.400985 0.287941 0.293183 -1.175896 0.689476 -0.785728 0.287911 0.488447 -0.713631 0.401220 0.293228 1.359891 -0.517167 -0.471638 -0.516455 -0.00000 0.0074 4.0140 6.3416 7.5052 -46.1434 -55.0625 -55.1700 0.0085 0.0063 6.9342 5.9819 -2.9372 -3.0447 0.0085 0.0063 6.9342 0.1604 8.9757 4.7591 0.0475 -10.5059 84.0758 -0.0014 6.1314 26.3054 -0.0051 -1548.0447 -547.0008 -146.9994 -0.0115 0.1690 0.1283 52.6122 -0.0014 13.5331 -356.1008 -249.9470 -104.9876 6.8458 0.0215 -0.0546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1431626 RMSD=2.667e-09 Dipole=0.0003542,0.9777629,2.7861759 Quadrupole=4.4473662,-4.4468922,-0.000474,-0.0069794,0.014704,4.6516033 PG=C01 [X(B1F3H10O5)] 0 -0.8360568134 1.1483184669 -0.2107706291 0 2.112021717 1.862029373 0.2376458929 0 2.7968261473 1.1576369422 0.1497600674 0 -3.7193610973 -0.2957231772 -0.2614148474 0 -2.9376855189 -0.8395120263 -0.4517633609 0 2.0632160081 2.0615405867 1.1817119258 0 -4.1194212142 -0.6964567644 0.5208348076 0 -0.0017687315 0.6539040944 -0.5476952576 0 0.8330864696 1.1467635248 -0.2095636228 0 -2.1154347729 1.8650853588 0.2341962298 0 -2.0690272395 2.0630523839 1.1787036267 0 -2.8007779964 1.1614958145 0.1433752234 0 3.7139438146 -0.3020421505 -0.2519338404 0 2.9319124479 -0.8450725798 -0.4429871378 0 4.1129260471 -0.7031664286 0.5306622031 0 -0.0038969763 -0.8221440967 -0.2932836571 0 1.1505228039 -1.3621838614 -0.8913192996 0 -0.0077429312 -1.0898508262 1.0792841146 0 -1.1562724329 -1.3598845405 -0.8971495589