Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF112 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.064,-1.5148,-.1876;-.3397,-.64,-1.2516;-1.0444,-2.4923,-.1193;1.2002,-2.0551,-.3266;-.1134,-.755,1.1182;-1.0372,-.2052,1.3079;.6632,-.1709,1.3209;1.3728,3.7106,-.2398;-.8097,2.6217,-.3161;1.8235,.991,1.6205;1.8955,1.2676,2.5365;-2.1766,.4906,1.4502;-2.1178,1.2359,.8027;1.558,1.779,1.0902;-2.889,-.106,1.1265;1.0222,2.821,-.1547;1.3642,2.2923,-.9451;-1.717,2.3026,-.4721;-1.6394,1.7289,-1.2385;-3.727,-1.4096,.2816;-2.9917,-2.0219,.151;-4.0279,-1.1887,-.602;3.542,-.2098,-.4999;3.2924,.1387,.3648;3.0981,-1.0636,-.5414;1.8798,1.2903,-2.0332;2.5932,.7705,-1.5951;1.1822,.6446,-2.1885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084061/Gau-29510.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084061/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF112/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 8h2O-BF3/ CONF112 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.4047 1.3862 1.3818 1.5116 1.0916 0.9927 1.3426 1.6691 0.96 1.8498 0.9743 0.9596 0.9863 0.989 0.984 1.7098 1.7095 1.7651 1.0106 1.5665 0.9605 0.9657 0.9592 0.9651 0.9632 1.7495 0.9854 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 12 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 20 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 109.7356 110.3006 109.5667 112.1023 106.7811 108.259 115.5257 116.5203 109.2819 115.1065 105.8155 107.6485 105.7073 105.3889 106.5391 164.3522 161.6158 116.9924 120.9906 106.9667 107.9565 102.1535 98.3119 107.6492 104.3699 103.9584 99.8748 114.822 105.09 103.858 102.6061 102.7027 105.4823 107.602 104.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 12 16 23 5 5 16 12 16 23 6 7 9 13 17 27 6 7 9 13 17 27 12 10 18 18 26 26 12 10 18 18 26 26 8 9 1 1 1 1 8 9 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3862 167.1023 166.6041 172.4368 167.5927 176.4764 177.3099 184.708 182.1419 183.7498 171.7492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 15 15 8 8 14 14 17 17 7 11 6 13 10 10 10 12 12 8 8 9 9 14 14 15 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 10 10 12 12 14 14 14 15 15 16 16 16 16 16 16 20 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 14 14 15 15 16 16 16 20 20 26 26 26 26 26 26 21 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 13 19 13 19 13 19 16 16 20 20 8 9 17 21 22 27 28 27 28 27 28 22 17 28 17 28 54.6052 -75.7305 -64.178 165.4863 174.9363 44.6006 -163.829 79.2038 66.0797 -50.8875 -71.0621 40.7811 61.3036 173.1469 -48.1477 60.0936 -156.865 -48.6237 -136.108 117.3534 7.0024 -99.5361 108.1956 1.657 -43.9657 -167.5318 -21.7589 90.2434 -147.019 74.2854 -31.4389 23.406 -88.4123 101.4266 -149.4752 -133.1969 -24.0987 -23.9973 85.1009 -119.2268 9.4361 -100.3291 115.3582 5.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 952.4938769312 28 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= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00245 0.00268 0.00350 0.00444 0.00526 0.00588 0.00708 0.00883 0.00986 0.01458 0.01728 0.02163 0.02526 0.02670 0.03091 0.03379 0.03582 0.03720 0.04032 0.04227 0.04652 0.04746 0.04996 0.05364 0.06044 0.06166 0.06651 0.06755 0.06927 0.07354 0.07513 0.07828 0.08085 0.08222 0.08629 0.08975 0.09864 0.10446 0.11099 0.11391 0.12018 0.12301 0.13118 0.14171 0.15013 0.15740 0.16015 0.16731 0.17319 0.18602 0.23356 0.25025 0.26057 0.30502 0.32720 0.36418 0.39826 0.43824 0.46266 0.47839 0.48251 0.48609 0.49910 0.50493 0.51735 0.52164 0.53535 0.54477 0.54874 0.55308 0.55523 0.55543 0.55615 0.56260 0.84912 0.97897 4.81832 -2.15510401e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.69073 2.63112 2.62101 2.85908 2.03261 1.87308 2.62772 3.20337 1.81881 3.64389 1.84036 1.81927 1.86887 1.86479 1.85442 3.32808 3.27851 3.38321 1.90175 3.06064 1.82834 1.83393 1.81610 1.83182 1.82880 3.39727 1.85995 1.82834 1.91350 1.92061 1.90008 1.97454 1.86648 1.88646 2.01079 2.01342 1.90350 2.05951 1.89564 1.87876 1.78969 1.86096 1.87009 2.83825 2.72654 2.08037 2.16988 1.87181 1.77993 1.76251 1.72839 2.00272 1.81064 1.74025 1.80846 2.30761 1.86865 1.81542 1.78361 1.79887 1.85619 1.86907 1.80890 3.08167 3.04334 2.81844 2.76771 2.94795 2.87690 3.08798 3.11697 3.23909 3.22441 3.20783 2.96997 1.08018 -1.16272 -0.98594 3.05435 -3.11713 0.92316 -2.88001 1.28428 1.15019 -0.96870 -1.13712 0.81335 1.12770 3.07817 -1.06175 0.79444 -2.93243 -1.07624 -2.20748 2.30665 0.30461 -1.46444 2.05255 0.28349 -0.75689 -3.00537 -0.15688 1.74948 -2.64770 1.21854 -0.58532 -0.14047 -2.38958 1.85655 -2.53617 -2.20198 -0.31151 -0.41132 1.47915 -2.49405 0.19582 -1.70243 2.04240 0.14416 0.00004 0.00001 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00002 0.00006 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00013 0.00001 0.00000 0.00007 0.00003 0.00003 -0.00016 0.00020 -0.00000 0.00025 -0.00002 -0.00000 -0.00011 0.00000 -0.00004 -0.00065 0.00085 -0.00014 -0.00016 0.00071 -0.00000 -0.00005 -0.00004 -0.00003 -0.00000 -0.00026 0.00002 -0.00004 0.00004 0.00001 0.00004 -0.00003 -0.00008 0.00001 -0.00036 -0.00001 -0.00021 0.00029 0.00021 -0.00002 0.00056 0.00009 0.00015 -0.00007 -0.00041 -0.00023 -0.00040 0.00002 0.00056 0.00006 0.00010 0.00002 0.00004 -0.00003 0.00041 0.00100 0.00020 -0.00002 -0.00007 0.00035 -0.00008 -0.00001 -0.00001 -0.00027 0.00004 -0.00072 0.00015 -0.00049 0.00006 -0.00007 0.00029 -0.00029 -0.00019 0.00024 0.00044 -0.00041 0.00025 -0.00044 0.00022 -0.00037 0.00029 0.00015 -0.00028 0.00085 0.00042 0.00047 0.00088 -0.00013 0.00027 -0.00044 -0.00039 -0.00081 -0.00076 0.00038 0.00055 0.00016 0.00033 0.00030 0.00048 0.00074 0.00023 -0.00179 -0.00105 -0.00108 -0.00098 -0.00119 0.00143 -0.00051 -0.00024 -0.00036 -0.00032 -0.00044 0.00022 0.00010 -0.00183 0.00012 0.00011 0.00017 0.00015 0.00014 0.00005 0.00005 -0.00010 0.00009 0.00001 -0.00010 -0.00026 0.00001 -0.00015 0.00003 0.00001 0.00005 -0.00000 0.00003 0.00024 -0.00038 0.00009 0.00008 -0.00027 0.00001 0.00007 0.00004 0.00004 0.00004 -0.00014 0.00005 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00004 0.00010 0.00010 -0.00015 -0.00002 0.00004 0.00011 0.00000 -0.00009 -0.00002 -0.00008 -0.00011 0.00009 0.00008 0.00006 -0.00010 -0.00019 -0.00000 -0.00010 -0.00003 0.00016 -0.00013 0.00034 -0.00011 0.00002 -0.00001 -0.00027 0.00001 -0.00005 -0.00004 0.00016 0.00007 0.00040 -0.00029 0.00018 0.00023 0.00027 0.00007 0.00002 0.00025 0.00007 -0.00011 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 -0.00005 0.00024 0.00005 0.00012 -0.00007 0.00009 0.00009 0.00029 0.00030 0.00009 0.00008 0.00027 0.00026 -0.00005 -0.00031 0.00004 -0.00022 0.00001 -0.00025 0.00025 0.00018 -0.00007 -0.00012 -0.00015 -0.00025 -0.00003 0.00022 0.00021 0.00014 0.00010 0.00015 0.00010 0.00005 0.00000 -0.00026 0.00006 0.00010 0.00005 0.00008 0.00001 0.00006 0.00006 -0.00003 0.00013 0.00004 -0.00027 -0.00006 0.00001 0.00010 0.00001 0.00001 -0.00007 0.00000 -0.00001 -0.00041 0.00047 -0.00005 -0.00008 0.00044 0.00001 0.00002 -0.00000 0.00001 0.00004 -0.00040 0.00007 0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00005 0.00005 -0.00026 0.00009 -0.00036 0.00027 0.00026 0.00009 0.00056 -0.00000 0.00013 -0.00015 -0.00052 -0.00014 -0.00032 0.00008 0.00046 -0.00014 0.00010 -0.00008 0.00001 0.00013 0.00029 0.00135 0.00009 0.00000 -0.00009 0.00008 -0.00008 -0.00005 -0.00005 -0.00011 0.00011 -0.00032 -0.00014 -0.00030 0.00029 0.00020 0.00036 -0.00027 0.00005 0.00030 0.00033 -0.00047 0.00022 -0.00048 0.00020 -0.00045 0.00024 0.00039 -0.00023 0.00098 0.00036 0.00056 0.00097 0.00016 0.00057 -0.00034 -0.00031 -0.00054 -0.00051 0.00033 0.00024 0.00019 0.00010 0.00032 0.00023 0.00099 0.00041 -0.00186 -0.00117 -0.00123 -0.00124 -0.00122 0.00165 -0.00030 -0.00010 -0.00026 -0.00017 -0.00033 0.00026 0.00010 -0.00209 0.00018 0.00020 0.00021 0.00023 2.69074 2.63118 2.62106 2.85906 2.03273 1.87312 2.62745 3.20331 1.81882 3.64399 1.84036 1.81928 1.86881 1.86480 1.85441 3.32768 3.27898 3.38316 1.90167 3.06108 1.82835 1.83395 1.81609 1.83183 1.82884 3.39688 1.86002 1.82834 1.91353 1.92059 1.90009 1.97451 1.86643 1.88651 2.01053 2.01352 1.90315 2.05979 1.89590 1.87886 1.79026 1.86095 1.87022 2.83810 2.72603 2.08023 2.16956 1.87189 1.78039 1.76238 1.72849 2.00264 1.81065 1.74038 1.80875 2.30895 1.86873 1.81542 1.78352 1.79895 1.85611 1.86901 1.80885 3.08156 3.04345 2.81812 2.76757 2.94765 2.87719 3.08818 3.11734 3.23882 3.22446 3.20814 2.97030 1.07971 -1.16249 -0.98643 3.05456 -3.11758 0.92340 -2.87962 1.28405 1.15117 -0.96835 -1.13656 0.81432 1.12786 3.07874 -1.06210 0.79412 -2.93297 -1.07675 -2.20715 2.30689 0.30480 -1.46434 2.05286 0.28372 -0.75590 -3.00495 -0.15874 1.74831 -2.64893 1.21730 -0.58654 -0.13882 -2.38988 1.85645 -2.53643 -2.20215 -0.31185 -0.41106 1.47925 -2.49614 0.19600 -1.70223 2.04261 0.14439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.001721 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.063556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.4239 1.3923 1.387 1.513 1.0756 0.9912 1.3905 1.6952 0.9625 1.9283 0.9739 0.9627 0.989 0.9868 0.9813 1.7611 1.7349 1.7903 1.0064 1.6196 0.9675 0.9705 0.961 0.9694 0.9678 1.7978 0.9842 0.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 12 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 20 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 109.6353 110.0428 108.8664 113.133 106.9415 108.0862 115.2098 115.3607 109.0626 118.0015 108.6124 107.6453 102.5419 106.6249 107.148 162.6198 156.2194 119.1963 124.3249 107.247 101.9823 100.9846 99.0296 114.7471 103.7419 99.7091 103.6172 132.2161 107.0655 104.016 102.1932 103.0678 106.3517 107.0896 103.6425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 16 12 16 23 5 5 16 12 16 6 7 9 13 17 27 6 7 9 13 17 12 10 18 18 26 26 12 10 18 18 26 8 9 1 1 1 1 8 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.3706 161.4846 158.578 168.9052 164.8341 176.928 178.5893 185.5863 184.7448 183.7953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 15 15 8 8 14 14 17 17 7 11 6 13 10 10 10 12 12 8 8 9 9 14 14 15 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 10 10 12 12 14 14 14 15 15 16 16 16 16 16 16 20 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 14 14 15 15 16 16 16 20 20 26 26 26 26 26 26 21 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 13 19 13 19 13 19 16 16 20 20 8 9 17 21 22 27 28 27 28 27 28 22 17 28 17 61.8895 -66.6187 -56.4903 175.0016 -178.5984 52.8934 -165.0126 73.5838 65.901 -55.5026 -65.152 46.6017 64.6124 176.3662 -60.8341 45.5178 -168.0159 -61.6641 -126.4795 132.1611 17.453 -83.9064 117.6022 16.2428 -43.3666 -172.1949 -8.9887 100.2376 -151.7022 69.817 -33.5366 -8.0483 -136.9129 106.3726 -145.3116 -126.1642 -17.8483 -23.5671 84.7488 -142.8986 11.2194 -97.542 117.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0304291105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.064,-1.5148,-.1876;-.3397,-.64,-1.2516;-1.0444,-2.4923,-.1193;1.2002,-2.0551,-.3266;-.1134,-.755,1.1182;-1.0372,-.2052,1.3079;.6632,-.1709,1.3209;1.3728,3.7106,-.2398;-.8097,2.6217,-.3161;1.8235,.991,1.6205;1.8955,1.2676,2.5365;-2.1766,.4906,1.4502;-2.1178,1.2359,.8027;1.558,1.779,1.0902;-2.889,-.106,1.1265;1.0222,2.821,-.1546;1.3642,2.2923,-.9451;-1.717,2.3026,-.4721;-1.6394,1.7289,-1.2385;-3.727,-1.4096,.2816;-2.9917,-2.0219,.151;-4.0279,-1.1887,-.602;3.542,-.2098,-.4999;3.2924,.1387,.3648;3.0982,-1.0636,-.5414;1.8798,1.2903,-2.0332;2.5932,.7706,-1.5951;1.1822,.6446,-2.1885; 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0.7406767 0.4513008 0.3662871 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 7.56813811e-01 1.57495660e+00 3.94909912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000278679 -0.001331623 0.003450789 -0.000835180 0.008887383 -0.005278329 -0.008384014 -0.003505305 0.000984481 0.009401013 -0.000426260 0.000043012 0.001154231 0.001440128 0.002050542 0.002792091 -0.001613151 -0.001371322 -0.001446459 -0.002115572 -0.001335261 0.000807196 0.002998847 -0.000215512 0.002827012 0.001338419 -0.000067681 0.001983960 -0.002620613 -0.001940461 0.000890276 0.000962558 0.003001624 -0.002331859 0.001058260 0.001865858 -0.000835971 0.000069559 0.000277098 -0.000361056 0.002289343 -0.000058598 -0.001083174 0.000602172 0.000253183 -0.001927579 -0.000564555 0.001179686 0.000764668 0.000567606 -0.000981810 -0.002168204 0.000716420 0.002315974 0.000303051 -0.002226062 -0.003505696 -0.000844460 0.001861072 0.003390676 0.004673602 -0.003824245 -0.001326228 -0.002127692 0.000028635 -0.003206740 0.001482742 0.002243227 -0.002170372 -0.001136005 0.001065864 0.004158479 -0.002476139 -0.005000456 0.000131022 0.000601563 0.001765257 -0.000480811 0.001506691 -0.000919624 -0.000346498 -0.003508980 -0.003747286 -0.000817102 0.009401013 0.002638833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.511628196594 -936.511631411760 -0.000003215166 -936.511631360618 0.000000051142 -936.511631486001 -0.000000125383 -936.511631486932 -0.000000000932 -936.511631487028 -0.000000000096 -936.511631487032 -0.000000000004 -936.511631487 7 9.336442380604e+02 -4.135304932312e+03 1.307765941772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT39476.900S Fri May 5 11:15:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.939907 -0.402027 -0.374294 -0.400571 -0.905634 0.555392 0.513547 0.304784 0.351999 -0.737355 0.307506 -0.791146 0.419726 0.388285 0.426855 -0.779826 0.440371 -0.555330 0.243798 -0.558458 0.295548 0.263399 -0.553281 0.298191 0.287702 -0.647255 0.378892 0.289276 -0.00000 -24.66418 -24.66043 -24.65843 -19.18121 -19.17773 -19.16212 -19.14924 -19.14686 -19.13686 -19.13519 -19.13335 -6.88354 -1.21937 -1.17688 -1.17479 -1.08376 -1.06600 -1.04996 -1.04344 -1.03374 -1.02988 -1.02192 -1.01589 -0.61175 -0.60126 -0.59492 -0.57369 -0.57030 -0.55837 -0.55530 -0.54668 -0.54411 -0.53500 -0.51954 -0.51311 -0.46914 -0.45798 -0.44524 -0.44045 -0.43089 -0.42311 -0.41965 -0.41557 -0.41251 -0.40672 -0.39452 -0.39087 -0.38572 -0.38147 -0.37157 -0.35995 -0.35152 -0.34076 -0.33801 -0.33080 -0.32333 -0.02603 -0.00007 0.01389 0.02326 0.04139 0.05073 0.06028 0.07809 0.08924 0.09149 0.09953 0.10808 0.11810 0.12415 0.12591 0.12869 0.13745 0.14650 0.15256 0.15688 0.15978 0.16448 0.17388 0.18402 0.18561 0.19243 0.19685 0.20314 0.20682 0.20873 0.21463 0.21869 0.22671 0.23288 0.24009 0.24558 0.24920 0.25005 0.25528 0.26121 0.26509 0.26796 0.27250 0.27595 0.28339 0.28489 0.29291 0.29683 0.30079 0.31570 0.32873 0.33650 0.34946 0.35157 0.35976 0.36626 0.39211 0.40141 0.41224 0.42089 0.42560 0.43767 0.45714 0.46707 0.47555 0.48409 0.50451 0.51003 0.51878 0.52411 0.52474 0.53476 0.54151 0.54745 0.56138 0.57011 0.57296 0.58601 0.60581 0.60653 0.61519 0.62642 0.63173 0.64148 0.65558 0.67282 0.69473 0.76811 0.90313 0.91251 0.91970 0.94270 0.95623 0.96482 0.97108 0.97840 0.98651 0.99723 1.00068 1.00346 1.00769 1.02753 1.03490 1.03737 1.04649 1.05704 1.06640 1.07016 1.08198 1.09089 1.10795 1.12371 1.15134 1.17644 1.21306 1.22701 1.24345 1.25698 1.26620 1.27633 1.28245 1.28982 1.30430 1.32298 1.33198 1.34853 1.35877 1.36078 1.36518 1.37982 1.38252 1.38715 1.39577 1.41333 1.41983 1.42691 1.44123 1.44297 1.46128 1.47741 1.48132 1.48633 1.49924 1.50982 1.52839 1.53691 1.54682 1.56200 1.57929 1.58667 1.59967 1.63741 1.63956 1.66529 1.68360 1.70289 1.71103 1.72397 1.74307 1.76804 1.76937 1.77680 1.82631 1.82828 1.84576 1.96746 1.97791 1.99847 2.00759 2.01971 2.08733 2.09636 2.11030 2.12833 2.13724 2.18223 2.20987 2.22285 2.23537 2.26283 2.28089 2.29990 2.31653 2.33161 2.36762 2.38378 2.41421 2.43503 2.43828 2.49600 2.52052 2.58549 2.60855 2.64371 2.65709 2.66296 2.70906 2.71746 2.74673 2.75627 2.80113 2.83890 2.86856 2.88340 3.03292 3.07602 3.08708 3.09978 3.10471 3.10922 3.11451 3.12139 3.12950 3.14632 3.16235 3.17028 3.19106 3.19448 3.22815 3.26810 3.27762 3.29762 3.30134 3.31309 3.33008 3.33393 3.35583 3.43743 3.58625 3.62853 3.67320 3.69114 3.69414 3.69545 3.73853 3.77122 3.78086 3.79649 3.80753 3.81120 3.82833 3.83096 3.87075 3.87418 3.87917 3.88699 3.88984 3.90156 3.90314 3.92432 3.92881 3.94951 3.97028 4.07243 4.23823 4.24948 4.38756 4.63958 4.66292 4.95167 4.98057 4.99460 5.00814 5.01821 5.02352 5.03665 5.08333 5.31746 5.35618 5.36367 5.38762 5.40316 5.43737 5.45640 5.51052 5.60208 5.62164 5.63215 5.64690 5.65292 5.65340 5.66208 5.80538 6.31454 6.31657 6.38825 6.40656 6.42814 6.44569 6.50172 6.62207 6.67939 14.54438 49.85586 49.86473 49.89226 49.89818 49.90850 49.91153 49.93502 49.95695 66.82239 66.83907 66.84190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.958742 -0.441751 -0.362404 -0.382169 -0.870841 0.552712 0.497215 0.311396 0.343163 -0.731141 0.311731 -0.742539 0.388654 0.382223 0.410534 -0.760074 0.411869 -0.552384 0.246068 -0.602660 0.294746 0.287514 -0.567151 0.301719 0.286432 -0.621790 0.364928 0.285260 -0.00000 2.36494281e-01 1.36975800e+00 6.48641612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6011 3.4816 1.6487 3.8988 -70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044 3.2491 -6.1984 2.9493 11.0346 14.1919 3.0044 -72.3923 11.7346 24.9294 29.4200 41.8011 -23.1221 7.0526 -1.0890 3.6091 8.6707 -1897.5417 -1052.9742 -450.4297 137.8035 221.0855 109.8457 25.3673 95.4228 29.9451 -482.9207 -425.0501 -273.0400 9.9812 -6.3214 24.7456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5116315 3.735E-9 2.474E-5 -0.9780414,1.704474,-0.7264326,8.5059305,10.1320666,4.7286264 C01 [X(B1F3H16O8)] -0.1889206 1.2949426 0.8002094 -0.000003910 0.000006651 0.000059069 0.000010395 0.000032730 -0.000029213 -0.000002497 -0.000016229 -0.000000026 0.000018390 -0.000003803 -0.000003564 0.000044522 -0.000068052 -0.000065318 -0.000066088 0.000043057 0.000031554 -0.000001203 0.000024261 0.000029548 -0.000003570 0.000004904 0.000000330 0.000007261 -0.000001556 -0.000001916 -0.000053811 -0.000000637 -0.000010522 0.000005169 -0.000002447 0.000001545 0.000059092 0.000015783 -0.000038942 -0.000008454 0.000002632 0.000012547 0.000060758 0.000020873 0.000004066 -0.000003831 -0.000031752 0.000041209 -0.000005212 -0.000020331 0.000008144 -0.000020630 0.000000210 -0.000007273 -0.000012610 0.000000402 -0.000008556 0.000001816 -0.000002496 -0.000012296 -0.000027239 0.000045115 0.000010198 0.000016406 -0.000007386 -0.000008944 0.000000050 -0.000024984 -0.000009783 0.000017014 0.000023495 0.000000631 -0.000006127 0.000004484 0.000004440 -0.000022061 -0.000019607 -0.000014651 -0.000005548 0.000023507 -0.000005934 0.000016364 -0.000037149 0.000011935 -0.000014446 -0.000011674 0.000001722 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0901,-1.3528,-.3369;-.2302,-.3292,-1.3168;-1.1594,-2.2396,-.4304;1.1442,-1.9716,-.4691;-.1563,-.7258,1.0384;-1.0823,-.2312,1.2724;.5984,-.1257,1.2682;1.4659,3.8427,-.2596;-.7404,2.5876,-.3685;1.789,1.0311,1.6115;1.919,1.2869,2.5304;-2.2663,.4674,1.4812;-2.2035,1.1978,.8206;1.5893,1.8519,1.0972;-2.9952,-.1225,1.1918;1.1464,2.9382,-.181;1.5159,2.4222,-.962;-1.5749,2.117,-.5438;-1.3107,1.3888,-1.1233;-3.7297,-1.5666,.43;-2.9786,-2.0042,-.0015;-4.4898,-1.6757,-.1479;3.4749,-.3018,-.3602;3.1651,.0763,.4769;2.9764,-1.1271,-.4433;2.0293,1.3277,-2.0397;2.6925,.7696,-1.5734;1.2934,.7208,-2.2013; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF112 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0901,-1.3528,-.3369;-.2302,-.3292,-1.3168;-1.1594,-2.2396,-.4304;1.1442,-1.9716,-.4691;-.1563,-.7258,1.0384;-1.0823,-.2312,1.2724;.5984,-.1257,1.2682;1.4659,3.8427,-.2596;-.7404,2.5876,-.3685;1.789,1.0311,1.6115;1.919,1.2869,2.5304;-2.2663,.4674,1.4812;-2.2035,1.1978,.8206;1.5893,1.8519,1.0972;-2.9952,-.1225,1.1918;1.1464,2.9382,-.181;1.5159,2.4222,-.962;-1.5749,2.117,-.5438;-1.3107,1.3887,-1.1233;-3.7297,-1.5666,.43;-2.9786,-2.0042,-.0015;-4.4898,-1.6757,-.1479;3.4749,-.3018,-.3602;3.1651,.0763,.4769;2.9764,-1.1271,-.4433;2.0293,1.3277,-2.0397;2.6925,.7696,-1.5734;1.2934,.7208,-2.2013; Optimization 8h2O-BF3/ CONF112 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF112/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.4239 1.3923 1.387 1.513 1.0756 0.9912 1.3905 1.6952 0.9625 1.9283 0.9739 0.9627 0.989 0.9868 0.9813 1.7611 1.7349 1.7903 1.0064 1.6196 0.9675 0.9705 0.961 0.9694 0.9678 1.7978 0.9842 0.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 12 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 20 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 109.6353 110.0428 108.8664 113.133 106.9415 108.0862 115.2098 115.3607 109.0626 118.0015 108.6124 107.6453 102.5419 106.6249 107.148 162.6198 156.2194 119.1963 124.3249 107.247 101.9823 100.9846 99.0296 114.7471 103.7419 99.7091 103.6172 132.2161 107.0655 104.016 102.1932 103.0678 106.3517 107.0896 103.6425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 12 16 23 5 5 16 12 16 23 6 7 9 13 17 27 6 7 9 13 17 27 12 10 18 18 26 26 12 10 18 18 26 26 8 9 1 1 1 1 8 9 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3706 161.4846 158.578 168.9052 164.8341 176.928 178.5893 185.5863 184.7448 183.7953 170.1669 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 15 15 8 8 14 14 17 17 7 11 6 13 10 10 10 12 12 8 8 9 9 14 14 15 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 10 10 12 12 14 14 14 15 15 16 16 16 16 16 16 20 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 18 18 18 18 14 14 15 15 16 16 16 20 20 26 26 26 26 26 26 21 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 13 19 13 19 13 19 16 16 20 20 8 9 17 21 22 27 28 27 28 27 28 22 17 28 17 28 61.8895 -66.6187 -56.4903 175.0016 -178.5984 52.8934 -165.0126 73.5838 65.901 -55.5026 -65.152 46.6017 64.6124 176.3662 -60.8341 45.5178 -168.0159 -61.6641 -126.4795 132.1611 17.453 -83.9064 117.6022 16.2428 -43.3666 -172.1949 -8.9887 100.2376 -151.7022 69.817 -33.5366 -8.0483 -136.9129 106.3726 -145.3116 -126.1642 -17.8483 -23.5671 84.7488 -142.8986 11.2194 -97.542 117.0209 8.2595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00061 0.00142 0.00202 0.00227 0.00252 0.00323 0.00474 0.00536 0.00582 0.00669 0.00745 0.00875 0.00970 0.00987 0.01070 0.01271 0.01335 0.01472 0.01486 0.01515 0.01651 0.01662 0.01818 0.01975 0.02075 0.02199 0.02397 0.02696 0.02820 0.03036 0.03084 0.03235 0.03629 0.03804 0.03983 0.04698 0.05052 0.05480 0.05585 0.06078 0.06645 0.06959 0.07513 0.07710 0.08683 0.09727 0.10138 0.10304 0.10821 0.14245 0.14654 0.17872 0.20336 0.23667 0.25702 0.30259 0.30630 0.35001 0.38422 0.39849 0.41676 0.43530 0.45283 0.46922 0.47747 0.48841 0.50133 0.50358 0.51510 0.51676 0.51839 0.53757 0.53846 0.54448 0.62546 0.73171 1.08940 Angle between quadratic step and forces= 78.62 degrees. 1 2 3 0.00181921 0.00000975 0.00000000 0.00001107 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.69073 2.63112 2.62101 2.85908 2.03261 1.87308 2.62772 3.20337 1.81881 3.64389 1.84036 1.81927 1.86887 1.86479 1.85442 3.32808 3.27851 3.38321 1.90175 3.06064 1.82834 1.83393 1.81610 1.83182 1.82880 3.39727 1.85995 1.82834 1.91350 1.92061 1.90008 1.97454 1.86648 1.88646 2.01079 2.01342 1.90350 2.05951 1.89564 1.87876 1.78969 1.86096 1.87009 2.83825 2.72654 2.08037 2.16988 1.87181 1.77993 1.76251 1.72839 2.00272 1.81064 1.74025 1.80846 2.30761 1.86865 1.81542 1.78361 1.79887 1.85619 1.86907 1.80890 3.08167 3.04334 2.81844 2.76771 2.94795 2.87690 3.08798 3.11697 3.23909 3.22441 3.20783 2.96997 1.08018 -1.16272 -0.98594 3.05435 -3.11713 0.92316 -2.88001 1.28428 1.15019 -0.96870 -1.13712 0.81335 1.12770 3.07817 -1.06175 0.79444 -2.93243 -1.07624 -2.20748 2.30665 0.30461 -1.46444 2.05255 0.28349 -0.75689 -3.00537 -0.15688 1.74948 -2.64770 1.21854 -0.58532 -0.14047 -2.38958 1.85655 -2.53617 -2.20198 -0.31151 -0.41132 1.47915 -2.49405 0.19582 -1.70243 2.04240 0.14416 0.00004 0.00001 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00002 0.00006 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00015 0.00017 -0.00064 0.00136 -0.00003 -0.00294 0.00005 0.00002 -0.00101 0.00009 -0.00001 -0.00004 0.00018 -0.00001 -0.00159 0.00029 0.00006 0.00009 -0.00042 0.00000 0.00006 -0.00002 0.00002 0.00008 -0.00048 0.00010 0.00007 -0.00017 -0.00019 0.00019 -0.00017 0.00011 0.00026 0.00030 0.00037 -0.00034 0.00063 0.00050 0.00018 0.00060 0.00012 0.00004 -0.00174 -0.00131 -0.00167 -0.00019 -0.00004 0.00273 -0.00097 0.00003 -0.00255 -0.00002 0.00054 0.00060 0.00518 0.00015 -0.00004 -0.00008 -0.00098 0.00024 -0.00068 -0.00010 0.00010 -0.00035 0.00175 0.00087 0.00026 -0.00015 0.00025 -0.00001 -0.00045 0.00054 0.00007 0.00000 -0.00091 -0.00106 -0.00086 -0.00101 -0.00087 -0.00102 0.00156 0.00053 0.00131 0.00027 0.00215 0.00252 0.00272 0.00309 0.00050 0.00036 -0.00006 -0.00020 -0.00111 -0.00193 0.00003 -0.00078 0.00037 -0.00044 0.00743 0.00618 -0.00718 -0.00644 -0.00748 -0.00802 -0.00760 0.00674 0.00026 0.00138 0.00115 -0.00122 -0.00145 0.00152 0.00129 -0.00746 -0.00020 0.00052 -0.00047 0.00025 0.00030 0.00015 0.00017 -0.00064 0.00136 -0.00003 -0.00294 0.00005 0.00002 -0.00101 0.00009 -0.00001 -0.00004 0.00018 -0.00001 -0.00159 0.00029 0.00006 0.00009 -0.00042 0.00000 0.00006 -0.00002 0.00002 0.00008 -0.00048 0.00010 0.00007 -0.00017 -0.00019 0.00019 -0.00017 0.00011 0.00026 0.00030 0.00037 -0.00034 0.00063 0.00050 0.00018 0.00060 0.00012 0.00004 -0.00175 -0.00131 -0.00167 -0.00019 -0.00004 0.00274 -0.00097 0.00003 -0.00255 -0.00002 0.00054 0.00059 0.00517 0.00014 -0.00004 -0.00008 -0.00098 0.00024 -0.00068 -0.00010 0.00010 -0.00034 0.00175 0.00087 0.00026 -0.00015 0.00025 -0.00001 -0.00045 0.00055 0.00007 0.00000 -0.00091 -0.00106 -0.00086 -0.00101 -0.00087 -0.00102 0.00157 0.00053 0.00131 0.00027 0.00215 0.00252 0.00272 0.00309 0.00050 0.00036 -0.00006 -0.00020 -0.00111 -0.00192 0.00003 -0.00078 0.00037 -0.00044 0.00743 0.00618 -0.00718 -0.00644 -0.00747 -0.00802 -0.00760 0.00675 0.00025 0.00138 0.00115 -0.00123 -0.00145 0.00153 0.00130 -0.00746 -0.00020 0.00052 -0.00047 0.00025 2.69103 2.63127 2.62118 2.85844 2.03397 1.87305 2.62478 3.20342 1.81883 3.64288 1.84045 1.81926 1.86883 1.86498 1.85441 3.32650 3.27880 3.38326 1.90185 3.06022 1.82834 1.83399 1.81608 1.83184 1.82887 3.39679 1.86005 1.82840 1.91332 1.92042 1.90027 1.97438 1.86659 1.88672 2.01109 2.01379 1.90316 2.06014 1.89614 1.87894 1.79029 1.86108 1.87012 2.83651 2.72523 2.07870 2.16969 1.87178 1.78266 1.76154 1.72842 2.00016 1.81062 1.74080 1.80905 2.31278 1.86878 1.81538 1.78353 1.79790 1.85643 1.86838 1.80881 3.08178 3.04300 2.82019 2.76858 2.94821 2.87674 3.08823 3.11696 3.23864 3.22495 3.20790 2.96997 1.07927 -1.16377 -0.98681 3.05334 -3.11800 0.92214 -2.87845 1.28481 1.15150 -0.96843 -1.13497 0.81588 1.13042 3.08126 -1.06126 0.79480 -2.93249 -1.07644 -2.20860 2.30472 0.30464 -1.46523 2.05292 0.28305 -0.74946 -2.99919 -0.16406 1.74304 -2.65518 1.21051 -0.59293 -0.13372 -2.38933 1.85793 -2.53501 -2.20321 -0.31297 -0.40980 1.48044 -2.50151 0.19561 -1.70191 2.04193 0.14441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.005693 0.001817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.210095e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.4140901266 28 28 28 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) -0.0309691338 0.000000 1.423873 0.000000 1.392327 2.301816 0.000000 1.386976 2.303213 2.319403 0.000000 1.512961 2.389494 2.335658 2.348546 0.000000 2.198244 2.727483 2.634219 3.319455 1.075609 0.000000 2.134512 2.722109 3.231670 2.592970 0.991191 1.683982 0.000000 5.424041 4.625959 6.626887 5.826939 5.018747 5.043510 4.339875 0.000000 3.993860 3.109266 4.845758 4.934397 3.646888 3.279500 3.439921 2.540706 0.000000 3.606949 3.808190 4.853840 3.709545 2.683138 3.154800 1.695152 3.392686 3.569488 0.000000 4.384764 4.693825 5.538907 4.496154 3.253302 3.591001 2.309273 3.810709 4.143484 0.962716 0.000000 3.369681 3.550881 3.493940 4.624258 2.464187 1.390530 2.933167 5.324683 3.200751 4.096362 4.391963 0.000000 3.508868 3.285426 3.804104 4.787003 2.817645 1.871712 3.130872 4.650464 2.342227 4.073486 4.463911 0.986807 0.000000 3.891879 3.727587 5.160306 4.155746 3.113658 3.392214 2.218494 2.412352 2.849066 0.988964 1.575461 4.114545 3.858660 0.000000 3.505753 3.739065 3.237900 4.828240 2.906363 1.917646 3.594345 6.142532 3.855273 4.939142 5.284643 0.981318 1.583605 4.992397 0.000000 4.468337 3.723095 5.673499 4.918266 4.075423 4.138155 3.433307 0.962475 1.928262 2.694965 3.267305 4.529214 3.905591 1.734913 5.329614 0.000000 4.149762 3.278001 5.401114 4.436965 4.087521 4.333970 3.508125 1.585399 2.338907 2.938080 3.694335 4.908657 4.302359 2.137927 5.609256 1.006365 0.000000 3.779855 2.896532 4.377880 4.910776 3.549346 3.009196 3.610522 3.507870 0.973874 4.140057 4.727274 2.701801 1.761146 3.574195 3.169391 2.865518 3.133807 0.000000 3.102339 2.038703 3.697022 4.212628 3.236888 2.900997 3.414267 3.804917 1.527146 4.149109 4.877628 2.923276 2.147661 3.681692 3.237485 3.053862 3.013884 0.967517 0.000000 3.725688 4.102253 2.792825 4.972619 3.721076 3.082437 4.637975 7.531944 5.179821 6.212862 6.667978 2.717282 3.181784 6.357837 1.790316 6.666516 6.735279 4.377274 4.122923 0.000000 2.980045 3.476939 1.883908 4.149367 3.268266 2.891782 4.235096 7.348939 5.121422 5.877515 6.420998 2.968975 3.395545 6.078006 2.228264 6.440144 6.380928 4.387392 3.943689 0.970475 0.000000 4.415570 4.617656 3.389586 5.650827 4.592251 3.964137 5.504253 8.120040 5.681696 7.060083 7.551335 3.491496 3.797632 7.137804 2.537914 7.283893 7.315943 4.799786 4.522030 0.961037 1.553326 0.000000 3.716762 3.826728 5.023622 2.869242 3.914263 4.841328 3.310161 4.606805 5.110573 2.916565 3.646983 6.078157 5.990615 3.212143 6.656043 3.993978 3.408828 5.602217 5.132467 7.357346 6.683961 8.085094 0.000000 3.647033 3.861334 4.988779 3.028708 3.462699 4.332183 2.693528 4.197021 4.719597 2.023000 2.689850 5.537308 5.495249 2.453690 6.204806 3.563487 3.208332 5.260580 4.931106 7.087986 6.504085 7.877614 0.969359 0.000000 3.076639 3.417918 4.282846 2.017683 3.488608 4.496612 3.096339 5.197511 5.255469 3.207799 3.973507 5.807975 5.816741 3.629281 6.272397 4.465967 3.872972 5.590085 5.017104 6.777020 6.035515 7.492148 0.967758 1.526636 0.000000 3.817952 2.893768 5.048129 3.759784 4.297571 4.804430 3.886166 3.132292 3.471594 3.671112 4.571674 5.620453 5.110308 3.210713 6.147500 2.613129 1.619622 3.981366 3.463991 6.902399 6.351057 7.422812 2.750607 3.031392 3.077623 0.000000 3.711634 3.132993 5.019826 3.336316 4.144099 4.832100 3.641641 3.560112 4.067195 3.320879 4.208023 5.831948 5.466759 3.085547 6.386856 3.005404 2.118844 4.591979 4.075704 7.121517 6.505894 7.719865 1.797760 2.215340 2.226038 0.984245 0.000000 3.112792 2.050927 4.232699 3.204917 3.832721 4.314644 3.638187 3.680487 3.313676 3.857296 4.806310 5.127954 4.646220 3.499508 5.533154 3.003383 2.116658 3.594960 2.896427 6.114489 5.524003 6.588183 3.032180 3.330314 3.055753 0.967514 1.534285 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6476,-1.2653,-.1748;-.2132,-.4226,-1.2372;-1.9579,-1.6742,-.4078;.234,-2.3245,-.0173;-.6568,-.4669,1.1104;-1.3259,.3752,1.1218;.2332,-.1777,1.4369;2.8529,2.878,-.1862;.3699,2.5701,-.628;1.7255,.467,1.9176;1.8103,.7846,2.8224;-2.141,1.499,1.0431;-1.69,2.0431,.3545;1.9548,1.2162,1.3141;-2.9949,1.2004,.6625;2.1859,2.1891,-.1036;2.4256,1.4619,-.7568;-.5476,2.4377,-.9265;-.519,1.5874,-1.3872;-4.1304,.0567,-.1171;-3.5666,-.695,-.3601;-4.7743,.1658,-.8221;2.9974,-1.6867,.4175;2.7473,-1.1,1.1475;2.2252,-2.2584,.3011;2.6043,.1088,-1.6288;2.9066,-.587,-1.0017;1.7182,-.1838,-1.8844; 0.7406767 0.4513008 0.3662871 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511631487017 -936.511631487 1 9.336442309617e+02 -4.135304932156e+03 1.307765948715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.04% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.42D+00 1.92D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.57D-02 1.94D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.74D-05 1.10D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-07 3.18D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.43D-10 8.94D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.10D-13 3.46D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.034 -0.462 83.876 1.529 -0.030 76.411 102.232 0.355 100.456 2.545 0.914 94.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13946.900S Fri May 5 11:44:51 2023 -24.66418 -24.66043 -24.65843 -19.18121 -19.17773 -19.16212 -19.14924 -19.14686 -19.13686 -19.13519 -19.13335 -6.88354 -1.21937 -1.17688 -1.17479 -1.08376 -1.06600 -1.04996 -1.04344 -1.03374 -1.02988 -1.02192 -1.01589 -0.61175 -0.60126 -0.59492 -0.57369 -0.57030 -0.55837 -0.55530 -0.54668 -0.54411 -0.53500 -0.51954 -0.51311 -0.46914 -0.45798 -0.44524 -0.44045 -0.43089 -0.42311 -0.41965 -0.41557 -0.41251 -0.40672 -0.39452 -0.39087 -0.38572 -0.38147 -0.37157 -0.35995 -0.35152 -0.34076 -0.33801 -0.33080 -0.32333 -0.02603 -0.00007 0.01389 0.02326 0.04139 0.05073 0.06028 0.07809 0.08924 0.09149 0.09953 0.10808 0.11810 0.12415 0.12591 0.12869 0.13745 0.14650 0.15256 0.15688 0.15978 0.16448 0.17388 0.18402 0.18561 0.19243 0.19685 0.20314 0.20682 0.20873 0.21463 0.21869 0.22671 0.23288 0.24009 0.24558 0.24920 0.25005 0.25528 0.26121 0.26509 0.26796 0.27250 0.27595 0.28339 0.28489 0.29291 0.29683 0.30079 0.31570 0.32873 0.33650 0.34946 0.35157 0.35976 0.36626 0.39211 0.40141 0.41224 0.42089 0.42560 0.43767 0.45714 0.46707 0.47555 0.48409 0.50451 0.51003 0.51878 0.52411 0.52474 0.53476 0.54151 0.54745 0.56138 0.57011 0.57296 0.58601 0.60581 0.60653 0.61519 0.62642 0.63173 0.64148 0.65558 0.67282 0.69473 0.76811 0.90313 0.91251 0.91970 0.94270 0.95623 0.96482 0.97108 0.97840 0.98651 0.99723 1.00068 1.00346 1.00769 1.02753 1.03490 1.03737 1.04649 1.05704 1.06640 1.07016 1.08198 1.09089 1.10795 1.12371 1.15134 1.17644 1.21306 1.22701 1.24345 1.25698 1.26620 1.27633 1.28245 1.28982 1.30430 1.32298 1.33198 1.34853 1.35877 1.36078 1.36518 1.37982 1.38252 1.38715 1.39577 1.41333 1.41983 1.42691 1.44123 1.44297 1.46128 1.47741 1.48132 1.48633 1.49924 1.50982 1.52839 1.53691 1.54682 1.56200 1.57929 1.58667 1.59967 1.63741 1.63956 1.66529 1.68360 1.70289 1.71103 1.72397 1.74307 1.76804 1.76937 1.77680 1.82631 1.82828 1.84576 1.96746 1.97791 1.99847 2.00759 2.01971 2.08733 2.09636 2.11030 2.12833 2.13724 2.18223 2.20987 2.22285 2.23537 2.26283 2.28089 2.29990 2.31653 2.33161 2.36762 2.38378 2.41421 2.43503 2.43828 2.49600 2.52052 2.58549 2.60855 2.64371 2.65709 2.66296 2.70906 2.71746 2.74673 2.75627 2.80113 2.83890 2.86856 2.88340 3.03292 3.07602 3.08708 3.09978 3.10471 3.10922 3.11451 3.12139 3.12950 3.14632 3.16235 3.17028 3.19106 3.19448 3.22815 3.26810 3.27762 3.29762 3.30134 3.31309 3.33008 3.33393 3.35583 3.43743 3.58625 3.62853 3.67320 3.69114 3.69414 3.69545 3.73853 3.77122 3.78086 3.79649 3.80753 3.81120 3.82833 3.83096 3.87075 3.87418 3.87917 3.88699 3.88984 3.90156 3.90314 3.92432 3.92881 3.94951 3.97028 4.07243 4.23823 4.24948 4.38756 4.63958 4.66292 4.95167 4.98057 4.99460 5.00814 5.01821 5.02352 5.03665 5.08333 5.31746 5.35618 5.36367 5.38762 5.40316 5.43737 5.45640 5.51052 5.60208 5.62164 5.63215 5.64690 5.65292 5.65340 5.66208 5.80538 6.31454 6.31657 6.38825 6.40656 6.42814 6.44569 6.50172 6.62207 6.67939 14.54438 49.85586 49.86473 49.89226 49.89818 49.90850 49.91153 49.93502 49.95695 66.82239 66.83907 66.84190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.958742 -0.441751 -0.362404 -0.382169 -0.870841 0.552712 0.497215 0.311396 0.343163 -0.731141 0.311731 -0.742539 0.388654 0.382223 0.410533 -0.760074 0.411869 -0.552385 0.246068 -0.602660 0.294746 0.287514 -0.567151 0.301719 0.286432 -0.621790 0.364928 0.285260 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.958742 -0.441751 -0.362404 -0.382169 0.179086 -0.037186 0.056649 -0.036809 0.036846 -0.020400 0.021000 0.028398 -0.00000 2.36493938e-01 1.36975817e+00 6.48641999e-01 9.10341857e+01 -4.62283245e-01 8.38762528e+01 1.52880808e+00 -2.98519367e-02 7.64109711e+01 -3.7441 -0.8406 -0.0010 -0.0009 -0.0008 5.4446 33.2178 49.8253 52.6092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2157 49.8240 52.6091 66.2433 69.5135 85.1359 100.4739 106.4121 116.4885 118.9442 137.1861 156.6750 168.6705 177.5074 182.8933 204.1337 230.2915 237.9763 267.2847 270.1152 288.9840 310.3449 314.6835 343.6103 355.2257 377.3540 389.7856 396.0630 426.0367 444.4528 481.0010 489.6471 497.8905 504.9053 517.8381 525.1015 546.8079 609.8134 622.6149 653.1595 685.8646 727.3649 738.3112 765.1665 833.7524 862.5398 908.9031 919.9583 976.1230 1042.3694 1085.1149 1139.4345 1262.6130 1370.9525 1623.9577 1648.4323 1667.3851 1679.0148 1688.3689 1699.8836 1728.1109 1778.7327 1969.1917 3017.1876 3284.7817 3380.9507 3408.1030 3458.5503 3516.0499 3654.1274 3718.2334 3726.3398 3785.9538 3796.3041 3805.3163 3869.3675 3871.7450 3901.5674 5.5860 7.8004 6.9949 6.0654 6.7977 7.1095 7.0118 7.4066 6.5549 5.8881 6.6645 3.3758 1.3819 5.6831 4.9708 6.2079 5.8399 6.4598 5.9632 5.3276 5.6583 1.4655 1.9681 1.2946 2.8597 1.3137 1.6816 1.5900 1.4436 1.1527 1.1297 1.5855 3.3080 1.7837 2.0109 2.3547 1.1799 1.0929 1.1068 1.0791 1.0737 1.1315 6.7400 1.0570 1.0667 1.0757 1.1644 5.3209 1.1430 5.0885 3.2453 1.0546 1.3766 1.1144 1.0823 1.0708 1.0748 1.0741 1.0688 1.0749 1.0678 1.0583 1.1328 1.0709 1.0679 1.0656 1.0631 1.0630 1.0688 1.0572 1.0543 1.0488 1.0674 1.0702 1.0766 1.0662 1.0667 1.0741 0.0036 0.0114 0.0114 0.0157 0.0194 0.0304 0.0417 0.0494 0.0524 0.0491 0.0739 0.0488 0.0232 0.1055 0.0980 0.1524 0.1825 0.2155 0.2510 0.2290 0.2784 0.0832 0.1148 0.0901 0.2126 0.1102 0.1505 0.1470 0.1544 0.1342 0.1540 0.2240 0.4832 0.2679 0.3177 0.3825 0.2079 0.2394 0.2528 0.2712 0.2976 0.3527 2.1646 0.3646 0.4369 0.4715 0.5667 2.6532 0.6416 3.2575 2.2514 0.8067 1.2930 1.2341 1.6816 1.7144 1.7606 1.7840 1.7951 1.8301 1.8789 1.9727 2.5881 5.7437 6.7886 7.1769 7.2750 7.4917 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5116315 2.126E-9 2.474E-5 0.2162506 0.2386726 -936.2729589 -936.2720147 -936.3457388 -0.9780449,1.7044748,-0.7264299,8.5059307,10.1320651,4.7286264 C01 [X(B1F3H16O8)] -0.1889209 1.2949426 0.8002098 1.9527226 0.0608412 -0.0390633 0.085752 1.9367366 0.035653 -0.1074971 0.0713387 1.7547856 -0.5672909 0.0209804 0.0003955 -0.0167553 -0.8778839 0.2674234 0.051627 0.2948584 -0.7617948 -1.0152619 -0.3390566 0.0059417 -0.3344884 -0.7458698 -0.0419105 0.0053324 -0.063743 -0.4462632 -1.0684079 0.1904961 0.0789977 0.2071786 -0.629172 -0.0509942 0.0897163 -0.0552671 -0.4478949 -1.2622078 0.0748506 0.054009 0.1206119 -0.8371867 -0.2698006 0.0907011 -0.3064729 -0.9109581 1.3512792 -0.4748056 -0.2498043 -0.5501189 0.4916362 0.0873235 -0.2279672 0.05882 0.3049047 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0.2714354 -0.0325346 -0.0413687 -0.0220547 0.3628183 90.2776065|2.4327766|84.5824539|-1.1517212|0.7495218|76.4613493 -0.000003939 0.000006634 0.000059097 0.000010397 0.000032730 -0.000029217 -0.000002472 -0.000016207 -0.000000024 0.000018391 -0.000003802 -0.000003564 0.000044548 -0.000068035 -0.000065346 -0.000066109 0.000043070 0.000031577 -0.000001225 0.000024235 0.000029541 -0.000003576 0.000004885 0.000000330 0.000007270 -0.000001552 -0.000001915 -0.000053803 -0.000000641 -0.000010518 0.000005170 -0.000002447 0.000001550 0.000059086 0.000015756 -0.000039054 -0.000008481 0.000002581 0.000012619 0.000060754 0.000020883 0.000004057 -0.000003784 -0.000031689 0.000041248 -0.000005198 -0.000020329 0.000008131 -0.000020637 0.000000231 -0.000007256 -0.000012614 0.000000417 -0.000008564 0.000001818 -0.000002506 -0.000012301 -0.000027246 0.000045107 0.000010196 0.000016412 -0.000007384 -0.000008947 0.000000047 -0.000024988 -0.000009784 0.000017056 0.000023497 0.000000618 -0.000006144 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0901,-1.3528,-.3369;-.2302,-.3292,-1.3168;-1.1594,-2.2396,-.4304;1.1442,-1.9716,-.4691;-.1563,-.7258,1.0384;-1.0823,-.2312,1.2724;.5984,-.1257,1.2682;1.4659,3.8427,-.2596;-.7404,2.5876,-.3685;1.789,1.0311,1.6115;1.919,1.2869,2.5304;-2.2663,.4674,1.4812;-2.2035,1.1978,.8206;1.5893,1.8519,1.0972;-2.9952,-.1225,1.1918;1.1464,2.9382,-.181;1.5159,2.4222,-.962;-1.5749,2.117,-.5438;-1.3107,1.3887,-1.1233;-3.7297,-1.5666,.43;-2.9786,-2.0042,-.0015;-4.4898,-1.6757,-.1479;3.4749,-.3018,-.3602;3.1651,.0763,.4769;2.9764,-1.1271,-.4433;2.0293,1.3277,-2.0397;2.6925,.7696,-1.5734;1.2934,.7208,-2.2013; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF112 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.4140901266 28 28 28 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) -0.0309691338 0.000000 1.423873 0.000000 1.392327 2.301816 0.000000 1.386976 2.303213 2.319403 0.000000 1.512961 2.389494 2.335658 2.348546 0.000000 2.198244 2.727483 2.634219 3.319455 1.075609 0.000000 2.134512 2.722109 3.231670 2.592970 0.991191 1.683982 0.000000 5.424041 4.625959 6.626887 5.826939 5.018747 5.043510 4.339875 0.000000 3.993860 3.109266 4.845758 4.934397 3.646888 3.279500 3.439921 2.540706 0.000000 3.606949 3.808190 4.853840 3.709545 2.683138 3.154800 1.695152 3.392686 3.569488 0.000000 4.384764 4.693825 5.538907 4.496154 3.253302 3.591001 2.309273 3.810709 4.143484 0.962716 0.000000 3.369681 3.550881 3.493940 4.624258 2.464187 1.390530 2.933167 5.324683 3.200751 4.096362 4.391963 0.000000 3.508868 3.285426 3.804104 4.787003 2.817645 1.871712 3.130872 4.650464 2.342227 4.073486 4.463911 0.986807 0.000000 3.891879 3.727587 5.160306 4.155746 3.113658 3.392214 2.218494 2.412352 2.849066 0.988964 1.575461 4.114545 3.858660 0.000000 3.505753 3.739065 3.237900 4.828240 2.906363 1.917646 3.594345 6.142532 3.855273 4.939142 5.284643 0.981318 1.583605 4.992397 0.000000 4.468337 3.723095 5.673499 4.918266 4.075423 4.138155 3.433307 0.962475 1.928262 2.694965 3.267305 4.529214 3.905591 1.734913 5.329614 0.000000 4.149762 3.278001 5.401114 4.436965 4.087521 4.333970 3.508125 1.585399 2.338907 2.938080 3.694335 4.908657 4.302359 2.137927 5.609256 1.006365 0.000000 3.779855 2.896532 4.377880 4.910776 3.549346 3.009196 3.610522 3.507870 0.973874 4.140057 4.727274 2.701801 1.761146 3.574195 3.169391 2.865518 3.133807 0.000000 3.102339 2.038703 3.697022 4.212628 3.236888 2.900997 3.414267 3.804917 1.527146 4.149109 4.877628 2.923276 2.147661 3.681692 3.237485 3.053862 3.013884 0.967517 0.000000 3.725688 4.102253 2.792825 4.972619 3.721076 3.082437 4.637975 7.531944 5.179821 6.212862 6.667978 2.717282 3.181784 6.357837 1.790316 6.666516 6.735279 4.377274 4.122923 0.000000 2.980045 3.476939 1.883908 4.149367 3.268266 2.891782 4.235096 7.348939 5.121422 5.877515 6.420998 2.968975 3.395545 6.078006 2.228264 6.440144 6.380928 4.387392 3.943689 0.970475 0.000000 4.415570 4.617656 3.389586 5.650827 4.592251 3.964137 5.504253 8.120040 5.681696 7.060083 7.551335 3.491496 3.797632 7.137804 2.537914 7.283893 7.315943 4.799786 4.522030 0.961037 1.553326 0.000000 3.716762 3.826728 5.023622 2.869242 3.914263 4.841328 3.310161 4.606805 5.110573 2.916565 3.646983 6.078157 5.990615 3.212143 6.656043 3.993978 3.408828 5.602217 5.132467 7.357346 6.683961 8.085094 0.000000 3.647033 3.861334 4.988779 3.028708 3.462699 4.332183 2.693528 4.197021 4.719597 2.023000 2.689850 5.537308 5.495249 2.453690 6.204806 3.563487 3.208332 5.260580 4.931106 7.087986 6.504085 7.877614 0.969359 0.000000 3.076639 3.417918 4.282846 2.017683 3.488608 4.496612 3.096339 5.197511 5.255469 3.207799 3.973507 5.807975 5.816741 3.629281 6.272397 4.465967 3.872972 5.590085 5.017104 6.777020 6.035515 7.492148 0.967758 1.526636 0.000000 3.817952 2.893768 5.048129 3.759784 4.297571 4.804430 3.886166 3.132292 3.471594 3.671112 4.571674 5.620453 5.110308 3.210713 6.147500 2.613129 1.619622 3.981366 3.463991 6.902399 6.351057 7.422812 2.750607 3.031392 3.077623 0.000000 3.711634 3.132993 5.019826 3.336316 4.144099 4.832100 3.641641 3.560112 4.067195 3.320879 4.208023 5.831948 5.466759 3.085547 6.386856 3.005404 2.118844 4.591979 4.075704 7.121517 6.505894 7.719865 1.797760 2.215340 2.226038 0.984245 0.000000 3.112792 2.050927 4.232699 3.204917 3.832721 4.314644 3.638187 3.680487 3.313676 3.857296 4.806310 5.127954 4.646220 3.499508 5.533154 3.003383 2.116658 3.594960 2.896427 6.114489 5.524003 6.588183 3.032180 3.330314 3.055753 0.967514 1.534285 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6476,-1.2653,-.1748;-.2132,-.4226,-1.2372;-1.9579,-1.6742,-.4078;.234,-2.3245,-.0173;-.6568,-.4669,1.1104;-1.3259,.3752,1.1218;.2332,-.1777,1.4369;2.8529,2.878,-.1862;.3699,2.5701,-.628;1.7255,.467,1.9176;1.8103,.7846,2.8224;-2.141,1.499,1.0431;-1.69,2.0431,.3545;1.9548,1.2162,1.3141;-2.9949,1.2004,.6625;2.1859,2.1891,-.1036;2.4256,1.4619,-.7568;-.5476,2.4377,-.9265;-.519,1.5874,-1.3872;-4.1304,.0567,-.1171;-3.5666,-.695,-.3601;-4.7743,.1658,-.8221;2.9974,-1.6867,.4175;2.7473,-1.1,1.1475;2.2252,-2.2584,.3011;2.6043,.1088,-1.6288;2.9066,-.587,-1.0017;1.7182,-.1838,-1.8844; 0.7406767 0.4513008 0.3662871 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511631487053 -936.511631487 1 9.336442406388e+02 -4.135304934778e+03 1.307765941660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT133.200S Fri May 5 11:45:08 2023 -24.66418 -24.66043 -24.65843 -19.18121 -19.17773 -19.16212 -19.14924 -19.14686 -19.13686 -19.13519 -19.13335 -6.88354 -1.21937 -1.17688 -1.17479 -1.08376 -1.06600 -1.04996 -1.04344 -1.03374 -1.02988 -1.02192 -1.01589 -0.61175 -0.60126 -0.59492 -0.57369 -0.57030 -0.55837 -0.55530 -0.54668 -0.54411 -0.53500 -0.51954 -0.51311 -0.46914 -0.45798 -0.44524 -0.44045 -0.43089 -0.42311 -0.41965 -0.41557 -0.41251 -0.40672 -0.39452 -0.39087 -0.38572 -0.38147 -0.37157 -0.35995 -0.35152 -0.34076 -0.33801 -0.33080 -0.32333 -0.02603 -0.00007 0.01389 0.02326 0.04139 0.05073 0.06028 0.07809 0.08924 0.09149 0.09953 0.10808 0.11810 0.12415 0.12591 0.12869 0.13745 0.14650 0.15256 0.15688 0.15978 0.16448 0.17388 0.18402 0.18561 0.19243 0.19685 0.20314 0.20682 0.20873 0.21463 0.21869 0.22671 0.23288 0.24009 0.24558 0.24920 0.25005 0.25528 0.26121 0.26509 0.26796 0.27250 0.27595 0.28339 0.28489 0.29291 0.29683 0.30079 0.31570 0.32873 0.33650 0.34946 0.35157 0.35976 0.36626 0.39211 0.40141 0.41224 0.42089 0.42560 0.43767 0.45714 0.46707 0.47555 0.48409 0.50451 0.51003 0.51878 0.52411 0.52474 0.53476 0.54151 0.54745 0.56138 0.57011 0.57296 0.58601 0.60581 0.60653 0.61519 0.62642 0.63173 0.64148 0.65558 0.67282 0.69473 0.76811 0.90313 0.91251 0.91970 0.94270 0.95623 0.96482 0.97108 0.97840 0.98651 0.99723 1.00068 1.00346 1.00769 1.02753 1.03490 1.03737 1.04649 1.05704 1.06640 1.07016 1.08198 1.09089 1.10795 1.12371 1.15134 1.17644 1.21306 1.22701 1.24345 1.25698 1.26620 1.27633 1.28245 1.28982 1.30430 1.32298 1.33198 1.34853 1.35877 1.36078 1.36518 1.37982 1.38252 1.38715 1.39577 1.41333 1.41983 1.42691 1.44123 1.44297 1.46128 1.47741 1.48132 1.48633 1.49924 1.50982 1.52839 1.53691 1.54682 1.56200 1.57929 1.58667 1.59967 1.63741 1.63956 1.66529 1.68360 1.70289 1.71103 1.72397 1.74307 1.76804 1.76937 1.77680 1.82631 1.82828 1.84576 1.96746 1.97791 1.99847 2.00759 2.01971 2.08733 2.09636 2.11030 2.12833 2.13724 2.18223 2.20987 2.22285 2.23537 2.26283 2.28089 2.29990 2.31653 2.33161 2.36762 2.38378 2.41421 2.43503 2.43828 2.49600 2.52052 2.58549 2.60855 2.64371 2.65709 2.66296 2.70906 2.71746 2.74673 2.75627 2.80113 2.83890 2.86856 2.88340 3.03292 3.07602 3.08708 3.09978 3.10471 3.10922 3.11451 3.12139 3.12950 3.14632 3.16235 3.17028 3.19106 3.19448 3.22815 3.26810 3.27762 3.29762 3.30134 3.31309 3.33008 3.33393 3.35583 3.43743 3.58625 3.62853 3.67320 3.69114 3.69414 3.69545 3.73853 3.77122 3.78086 3.79649 3.80753 3.81120 3.82833 3.83096 3.87075 3.87418 3.87917 3.88699 3.88984 3.90156 3.90314 3.92432 3.92881 3.94951 3.97028 4.07243 4.23823 4.24948 4.38756 4.63958 4.66292 4.95167 4.98057 4.99460 5.00814 5.01821 5.02352 5.03665 5.08333 5.31746 5.35618 5.36367 5.38762 5.40316 5.43737 5.45640 5.51052 5.60208 5.62164 5.63215 5.64690 5.65292 5.65340 5.66208 5.80538 6.31454 6.31657 6.38825 6.40656 6.42814 6.44569 6.50172 6.62207 6.67939 14.54438 49.85586 49.86473 49.89226 49.89818 49.90850 49.91153 49.93502 49.95695 66.82239 66.83907 66.84190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.958742 -0.441751 -0.362404 -0.382169 -0.870841 0.552712 0.497215 0.311396 0.343163 -0.731141 0.311731 -0.742539 0.388654 0.382223 0.410534 -0.760074 0.411869 -0.552384 0.246068 -0.602660 0.294746 0.287514 -0.567151 0.301719 0.286432 -0.621790 0.364928 0.285260 -0.00000 0.6011 3.4816 1.6487 3.8988 -70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044 3.2491 -6.1984 2.9493 11.0346 14.1919 3.0044 -72.3923 11.7346 24.9294 29.4200 41.8011 -23.1221 7.0526 -1.0890 3.6091 8.6707 -1897.5417 -1052.9741 -450.4297 137.8034 221.0855 109.8457 25.3673 95.4227 29.9451 -482.9206 -425.0501 -273.0400 9.9812 -6.3215 24.7456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5116315 RMSD=3.092e-09 Dipole=-0.1889204,1.2949426,0.8002091 Quadrupole=-0.9780395,1.7044735,-0.726434,8.5059296,10.1320674,4.7286262 PG=C01 [X(B1F3H16O8)] 0 -0.090068117 -1.3528061789 -0.3369111599 0 -0.230225968 -0.3292483285 -1.316758249 0 -1.1593771666 -2.239602511 -0.4304288023 0 1.1441653445 -1.9715946614 -0.46909238 0 -0.1562614565 -0.725833221 1.0384339597 0 -1.0823012759 -0.2311978518 1.2723571235 0 0.5983643334 -0.1256500749 1.2681713291 0 1.4659371699 3.8426817528 -0.2596282444 0 -0.7404473114 2.5876155041 -0.3685409665 0 1.7889985581 1.0311041546 1.6114634948 0 1.9190105913 1.2869276741 2.5304160066 0 -2.2663062289 0.4674446945 1.4811723971 0 -2.2034953177 1.1978352883 0.8205881744 0 1.5892590298 1.8518743633 1.0971766067 0 -2.9951683318 -0.1224854294 1.1918163504 0 1.1463705098 2.9382234124 -0.1809543467 0 1.5158723847 2.4222156425 -0.9619629043 0 -1.5748795334 2.1170407321 -0.5437940399 0 -1.3106805595 1.3887500764 -1.1233466789 0 -3.7296920368 -1.5665695831 0.4300251197 0 -2.9786439672 -2.0041962308 -0.0015208393 0 -4.4897596218 -1.6756737069 -0.1478892397 0 3.4749169687 -0.3017770976 -0.3601995653 0 3.1651039585 0.0763348231 0.4768807251 0 2.9764359252 -1.1271041276 -0.4433129397 0 2.0293381246 1.3277225678 -2.0397441587 0 2.6924978864 0.7695935243 -1.5734288259 0 1.2933963486 0.7207732403 -2.2012525714 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0901,-1.3528,-.3369;-.2302,-.3292,-1.3168;-1.1594,-2.2396,-.4304;1.1442,-1.9716,-.4691;-.1563,-.7258,1.0384;-1.0823,-.2312,1.2724;.5984,-.1257,1.2682;1.4659,3.8427,-.2596;-.7404,2.5876,-.3685;1.789,1.0311,1.6115;1.919,1.2869,2.5304;-2.2663,.4674,1.4812;-2.2035,1.1978,.8206;1.5893,1.8519,1.0972;-2.9952,-.1225,1.1918;1.1464,2.9382,-.181;1.5159,2.4222,-.962;-1.5749,2.117,-.5438;-1.3107,1.3887,-1.1233;-3.7297,-1.5666,.43;-2.9786,-2.0042,-.0015;-4.4898,-1.6757,-.1479;3.4749,-.3018,-.3602;3.1651,.0763,.4769;2.9764,-1.1271,-.4433;2.0293,1.3277,-2.0397;2.6925,.7696,-1.5734;1.2934,.7208,-2.2013; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 8h2O-BF3/ CONF112 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.4140901266 28 28 28 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) -0.0309691338 0.000000 1.423873 0.000000 1.392327 2.301816 0.000000 1.386976 2.303213 2.319403 0.000000 1.512961 2.389494 2.335658 2.348546 0.000000 2.198244 2.727483 2.634219 3.319455 1.075609 0.000000 2.134512 2.722109 3.231670 2.592970 0.991191 1.683982 0.000000 5.424041 4.625959 6.626887 5.826939 5.018747 5.043510 4.339875 0.000000 3.993860 3.109266 4.845758 4.934397 3.646888 3.279500 3.439921 2.540706 0.000000 3.606949 3.808190 4.853840 3.709545 2.683138 3.154800 1.695152 3.392686 3.569488 0.000000 4.384764 4.693825 5.538907 4.496154 3.253302 3.591001 2.309273 3.810709 4.143484 0.962716 0.000000 3.369681 3.550881 3.493940 4.624258 2.464187 1.390530 2.933167 5.324683 3.200751 4.096362 4.391963 0.000000 3.508868 3.285426 3.804104 4.787003 2.817645 1.871712 3.130872 4.650464 2.342227 4.073486 4.463911 0.986807 0.000000 3.891879 3.727587 5.160306 4.155746 3.113658 3.392214 2.218494 2.412352 2.849066 0.988964 1.575461 4.114545 3.858660 0.000000 3.505753 3.739065 3.237900 4.828240 2.906363 1.917646 3.594345 6.142532 3.855273 4.939142 5.284643 0.981318 1.583605 4.992397 0.000000 4.468337 3.723095 5.673499 4.918266 4.075423 4.138155 3.433307 0.962475 1.928262 2.694965 3.267305 4.529214 3.905591 1.734913 5.329614 0.000000 4.149762 3.278001 5.401114 4.436965 4.087521 4.333970 3.508125 1.585399 2.338907 2.938080 3.694335 4.908657 4.302359 2.137927 5.609256 1.006365 0.000000 3.779855 2.896532 4.377880 4.910776 3.549346 3.009196 3.610522 3.507870 0.973874 4.140057 4.727274 2.701801 1.761146 3.574195 3.169391 2.865518 3.133807 0.000000 3.102339 2.038703 3.697022 4.212628 3.236888 2.900997 3.414267 3.804917 1.527146 4.149109 4.877628 2.923276 2.147661 3.681692 3.237485 3.053862 3.013884 0.967517 0.000000 3.725688 4.102253 2.792825 4.972619 3.721076 3.082437 4.637975 7.531944 5.179821 6.212862 6.667978 2.717282 3.181784 6.357837 1.790316 6.666516 6.735279 4.377274 4.122923 0.000000 2.980045 3.476939 1.883908 4.149367 3.268266 2.891782 4.235096 7.348939 5.121422 5.877515 6.420998 2.968975 3.395545 6.078006 2.228264 6.440144 6.380928 4.387392 3.943689 0.970475 0.000000 4.415570 4.617656 3.389586 5.650827 4.592251 3.964137 5.504253 8.120040 5.681696 7.060083 7.551335 3.491496 3.797632 7.137804 2.537914 7.283893 7.315943 4.799786 4.522030 0.961037 1.553326 0.000000 3.716762 3.826728 5.023622 2.869242 3.914263 4.841328 3.310161 4.606805 5.110573 2.916565 3.646983 6.078157 5.990615 3.212143 6.656043 3.993978 3.408828 5.602217 5.132467 7.357346 6.683961 8.085094 0.000000 3.647033 3.861334 4.988779 3.028708 3.462699 4.332183 2.693528 4.197021 4.719597 2.023000 2.689850 5.537308 5.495249 2.453690 6.204806 3.563487 3.208332 5.260580 4.931106 7.087986 6.504085 7.877614 0.969359 0.000000 3.076639 3.417918 4.282846 2.017683 3.488608 4.496612 3.096339 5.197511 5.255469 3.207799 3.973507 5.807975 5.816741 3.629281 6.272397 4.465967 3.872972 5.590085 5.017104 6.777020 6.035515 7.492148 0.967758 1.526636 0.000000 3.817952 2.893768 5.048129 3.759784 4.297571 4.804430 3.886166 3.132292 3.471594 3.671112 4.571674 5.620453 5.110308 3.210713 6.147500 2.613129 1.619622 3.981366 3.463991 6.902399 6.351057 7.422812 2.750607 3.031392 3.077623 0.000000 3.711634 3.132993 5.019826 3.336316 4.144099 4.832100 3.641641 3.560112 4.067195 3.320879 4.208023 5.831948 5.466759 3.085547 6.386856 3.005404 2.118844 4.591979 4.075704 7.121517 6.505894 7.719865 1.797760 2.215340 2.226038 0.984245 0.000000 3.112792 2.050927 4.232699 3.204917 3.832721 4.314644 3.638187 3.680487 3.313676 3.857296 4.806310 5.127954 4.646220 3.499508 5.533154 3.003383 2.116658 3.594960 2.896427 6.114489 5.524003 6.588183 3.032180 3.330314 3.055753 0.967514 1.534285 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6476,-1.2653,-.1748;-.2132,-.4226,-1.2372;-1.9579,-1.6742,-.4078;.234,-2.3245,-.0173;-.6568,-.4669,1.1104;-1.3259,.3752,1.1218;.2332,-.1777,1.4369;2.8529,2.878,-.1862;.3699,2.5701,-.628;1.7255,.467,1.9176;1.8103,.7846,2.8224;-2.141,1.499,1.0431;-1.69,2.0431,.3545;1.9548,1.2162,1.3141;-2.9949,1.2004,.6625;2.1859,2.1891,-.1036;2.4256,1.4619,-.7568;-.5476,2.4377,-.9265;-.519,1.5874,-1.3872;-4.1304,.0567,-.1171;-3.5666,-.695,-.3601;-4.7743,.1658,-.8221;2.9974,-1.6867,.4175;2.7473,-1.1,1.1475;2.2252,-2.2584,.3011;2.6043,.1088,-1.6288;2.9066,-.587,-1.0017;1.7182,-.1838,-1.8844; 0.7406767 0.4513008 0.3662871 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= 360 RedAO= T EigKep= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511631487054 -936.511631487 1 9.336442406388e+02 -4.135304934778e+03 1.307765941660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.3110 169.59 0.0233 0.000 56 57 0.69465 -936.242957231 2 Singlet-A 7.5171 164.94 0.0172 0.000 55 57 0.68815 3 Singlet-A 7.6849 161.33 0.0600 0.000 54 57 0.68531 4 Singlet-A 7.8705 157.53 0.0426 0.000 53 57 0.56972 53 58 -0.36071 5 Singlet-A 8.0681 153.67 0.0205 0.000 51 57 -0.33883 52 57 0.50629 52 58 -0.12397 53 57 -0.10931 53 58 -0.25197 6 Singlet-A 8.1053 152.97 0.0426 0.000 51 57 0.57900 51 59 0.10365 52 57 0.26366 53 57 -0.13391 53 58 -0.16123 7 Singlet-A 8.2661 149.99 0.0025 0.000 52 57 0.28705 53 57 0.24358 53 58 0.17769 55 58 0.52167 56 58 0.15567 8 Singlet-A 8.2869 149.61 0.0119 0.000 50 57 -0.15381 55 58 -0.12106 56 58 0.61068 56 59 -0.21591 9 Singlet-A 8.3316 148.81 0.0503 0.000 50 57 0.31928 52 57 -0.19706 53 57 -0.22711 53 58 -0.35555 55 58 0.36369 10 Singlet-A 8.3573 148.35 0.0553 0.000 49 57 0.10157 50 57 0.52973 52 57 0.13306 53 57 0.13639 53 58 0.21638 55 58 -0.18188 56 58 0.19219 11 Singlet-A 8.4936 145.97 0.0051 0.000 56 58 0.20630 56 59 0.65046 12 Singlet-A 8.5247 145.44 0.0311 0.000 54 58 0.12344 56 60 0.66929 13 Singlet-A 8.6522 143.30 0.0041 0.000 54 58 0.18893 55 59 0.63666 14 Singlet-A 8.6701 143.00 0.0063 0.000 54 58 0.60807 54 59 -0.20211 55 59 -0.21343 56 60 -0.12926 15 Singlet-A 8.7572 141.58 0.0066 0.000 49 57 0.11985 52 58 0.63796 53 58 -0.19099 16 Singlet-A 8.8224 140.53 0.0196 0.000 49 57 0.25997 54 58 0.20030 54 59 0.58968 17 Singlet-A 8.8751 139.70 0.0073 0.000 49 57 0.61032 50 57 -0.12117 52 58 -0.13777 54 59 -0.23565 18 Singlet-A 8.9606 138.37 0.0082 0.000 47 57 -0.15944 54 58 0.11153 54 60 0.59582 55 60 -0.16395 56 61 0.16102 19 Singlet-A 9.0264 137.36 0.0003 0.000 54 60 0.13798 55 60 0.65333 55 61 -0.10475 20 Singlet-A 9.0582 136.88 0.0178 0.000 47 57 -0.21022 48 57 0.57390 50 57 -0.10984 51 59 0.17805 54 60 -0.15641 PT10343.300S Fri May 5 12:06:42 2023 -24.66418 -24.66043 -24.65843 -19.18121 -19.17773 -19.16212 -19.14924 -19.14686 -19.13686 -19.13519 -19.13335 -6.88354 -1.21937 -1.17688 -1.17479 -1.08376 -1.06600 -1.04996 -1.04344 -1.03374 -1.02988 -1.02192 -1.01589 -0.61175 -0.60126 -0.59492 -0.57369 -0.57030 -0.55837 -0.55530 -0.54668 -0.54411 -0.53500 -0.51954 -0.51311 -0.46914 -0.45798 -0.44524 -0.44045 -0.43089 -0.42311 -0.41965 -0.41557 -0.41251 -0.40672 -0.39452 -0.39087 -0.38572 -0.38147 -0.37157 -0.35995 -0.35152 -0.34076 -0.33801 -0.33080 -0.32333 -0.02603 -0.00007 0.01389 0.02326 0.04139 0.05073 0.06028 0.07809 0.08924 0.09149 0.09953 0.10808 0.11810 0.12415 0.12591 0.12869 0.13745 0.14650 0.15256 0.15688 0.15978 0.16448 0.17388 0.18402 0.18561 0.19243 0.19685 0.20314 0.20682 0.20873 0.21463 0.21869 0.22671 0.23288 0.24009 0.24558 0.24920 0.25005 0.25528 0.26121 0.26509 0.26796 0.27250 0.27595 0.28339 0.28489 0.29291 0.29683 0.30079 0.31570 0.32873 0.33650 0.34946 0.35157 0.35976 0.36626 0.39211 0.40141 0.41224 0.42089 0.42560 0.43767 0.45714 0.46707 0.47555 0.48409 0.50451 0.51003 0.51878 0.52411 0.52474 0.53476 0.54151 0.54745 0.56138 0.57011 0.57296 0.58601 0.60581 0.60653 0.61519 0.62642 0.63173 0.64148 0.65558 0.67282 0.69473 0.76811 0.90313 0.91251 0.91970 0.94270 0.95623 0.96482 0.97108 0.97840 0.98651 0.99723 1.00068 1.00346 1.00769 1.02753 1.03490 1.03737 1.04649 1.05704 1.06640 1.07016 1.08198 1.09089 1.10795 1.12371 1.15134 1.17644 1.21306 1.22701 1.24345 1.25698 1.26620 1.27633 1.28245 1.28982 1.30430 1.32298 1.33198 1.34853 1.35877 1.36078 1.36518 1.37982 1.38252 1.38715 1.39577 1.41333 1.41983 1.42691 1.44123 1.44297 1.46128 1.47741 1.48132 1.48633 1.49924 1.50982 1.52839 1.53691 1.54682 1.56200 1.57929 1.58667 1.59967 1.63741 1.63956 1.66529 1.68360 1.70289 1.71103 1.72397 1.74307 1.76804 1.76937 1.77680 1.82631 1.82828 1.84576 1.96746 1.97791 1.99847 2.00759 2.01971 2.08733 2.09636 2.11030 2.12833 2.13724 2.18223 2.20987 2.22285 2.23537 2.26283 2.28089 2.29990 2.31653 2.33161 2.36762 2.38378 2.41421 2.43503 2.43828 2.49600 2.52052 2.58549 2.60855 2.64371 2.65709 2.66296 2.70906 2.71746 2.74673 2.75627 2.80113 2.83890 2.86856 2.88340 3.03292 3.07602 3.08708 3.09978 3.10471 3.10922 3.11451 3.12139 3.12950 3.14632 3.16235 3.17028 3.19106 3.19448 3.22815 3.26810 3.27762 3.29762 3.30134 3.31309 3.33008 3.33393 3.35583 3.43743 3.58625 3.62853 3.67320 3.69114 3.69414 3.69545 3.73853 3.77122 3.78086 3.79649 3.80753 3.81120 3.82833 3.83096 3.87075 3.87418 3.87917 3.88699 3.88984 3.90156 3.90314 3.92432 3.92881 3.94951 3.97028 4.07243 4.23823 4.24948 4.38756 4.63958 4.66292 4.95167 4.98057 4.99460 5.00814 5.01821 5.02352 5.03665 5.08333 5.31746 5.35618 5.36367 5.38762 5.40316 5.43737 5.45640 5.51052 5.60208 5.62164 5.63215 5.64690 5.65292 5.65340 5.66208 5.80538 6.31454 6.31657 6.38825 6.40656 6.42814 6.44569 6.50172 6.62207 6.67939 14.54438 49.85586 49.86473 49.89226 49.89818 49.90850 49.91153 49.93502 49.95695 66.82239 66.83907 66.84190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.958742 -0.441751 -0.362404 -0.382169 -0.870841 0.552712 0.497215 0.311396 0.343163 -0.731141 0.311731 -0.742539 0.388654 0.382223 0.410534 -0.760074 0.411869 -0.552384 0.246068 -0.602660 0.294746 0.287514 -0.567151 0.301719 0.286432 -0.621790 0.364928 0.285260 -0.00000 0.6011 3.4816 1.6487 3.8988 -70.3096 -79.7572 -70.6095 11.0346 14.1919 3.0044 3.2491 -6.1984 2.9493 11.0346 14.1919 3.0044 -72.3923 11.7346 24.9294 29.4200 41.8011 -23.1221 7.0526 -1.0890 3.6091 8.6707 -1897.5417 -1052.9741 -450.4297 137.8034 221.0855 109.8457 25.3673 95.4227 29.9451 -482.9206 -425.0501 -273.0400 9.9812 -6.3215 24.7456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5116315 RMSD=3.092e-09 PG=C01 [X(B1F3H16O8)] 0 -0.090068117 -1.3528061789 -0.3369111599 0 -0.230225968 -0.3292483285 -1.316758249 0 -1.1593771666 -2.239602511 -0.4304288023 0 1.1441653445 -1.9715946614 -0.46909238 0 -0.1562614565 -0.725833221 1.0384339597 0 -1.0823012759 -0.2311978518 1.2723571235 0 0.5983643334 -0.1256500749 1.2681713291 0 1.4659371699 3.8426817528 -0.2596282444 0 -0.7404473114 2.5876155041 -0.3685409665 0 1.7889985581 1.0311041546 1.6114634948 0 1.9190105913 1.2869276741 2.5304160066 0 -2.2663062289 0.4674446945 1.4811723971 0 -2.2034953177 1.1978352883 0.8205881744 0 1.5892590298 1.8518743633 1.0971766067 0 -2.9951683318 -0.1224854294 1.1918163504 0 1.1463705098 2.9382234124 -0.1809543467 0 1.5158723847 2.4222156425 -0.9619629043 0 -1.5748795334 2.1170407321 -0.5437940399 0 -1.3106805595 1.3887500764 -1.1233466789 0 -3.7296920368 -1.5665695831 0.4300251197 0 -2.9786439672 -2.0041962308 -0.0015208393 0 -4.4897596218 -1.6756737069 -0.1478892397 0 3.4749169687 -0.3017770976 -0.3601995653 0 3.1651039585 0.0763348231 0.4768807251 0 2.9764359252 -1.1271041276 -0.4433129397 0 2.0293381246 1.3277225678 -2.0397441587 0 2.6924978864 0.7695935243 -1.5734288259 0 1.2933963486 0.7207732403 -2.2012525714 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0901,-1.3528,-.3369;-.2302,-.3292,-1.3168;-1.1594,-2.2396,-.4304;1.1442,-1.9716,-.4691;-.1563,-.7258,1.0384;-1.0823,-.2312,1.2724;.5984,-.1257,1.2682;1.4659,3.8427,-.2596;-.7404,2.5876,-.3685;1.789,1.0311,1.6115;1.919,1.2869,2.5304;-2.2663,.4674,1.4812;-2.2035,1.1978,.8206;1.5893,1.8519,1.0972;-2.9952,-.1225,1.1918;1.1464,2.9382,-.181;1.5159,2.4222,-.962;-1.5749,2.117,-.5438;-1.3107,1.3887,-1.1233;-3.7297,-1.5666,.43;-2.9786,-2.0042,-.0015;-4.4898,-1.6757,-.1479;3.4749,-.3018,-.3602;3.1651,.0763,.4769;2.9764,-1.1271,-.4433;2.0293,1.3277,-2.0397;2.6925,.7696,-1.5734;1.2934,.7208,-2.2013; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF112 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 957.4140901266 28 28 28 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) -0.0309691338 0.000000 1.423873 0.000000 1.392327 2.301816 0.000000 1.386976 2.303213 2.319403 0.000000 1.512961 2.389494 2.335658 2.348546 0.000000 2.198244 2.727483 2.634219 3.319455 1.075609 0.000000 2.134512 2.722109 3.231670 2.592970 0.991191 1.683982 0.000000 5.424041 4.625959 6.626887 5.826939 5.018747 5.043510 4.339875 0.000000 3.993860 3.109266 4.845758 4.934397 3.646888 3.279500 3.439921 2.540706 0.000000 3.606949 3.808190 4.853840 3.709545 2.683138 3.154800 1.695152 3.392686 3.569488 0.000000 4.384764 4.693825 5.538907 4.496154 3.253302 3.591001 2.309273 3.810709 4.143484 0.962716 0.000000 3.369681 3.550881 3.493940 4.624258 2.464187 1.390530 2.933167 5.324683 3.200751 4.096362 4.391963 0.000000 3.508868 3.285426 3.804104 4.787003 2.817645 1.871712 3.130872 4.650464 2.342227 4.073486 4.463911 0.986807 0.000000 3.891879 3.727587 5.160306 4.155746 3.113658 3.392214 2.218494 2.412352 2.849066 0.988964 1.575461 4.114545 3.858660 0.000000 3.505753 3.739065 3.237900 4.828240 2.906363 1.917646 3.594345 6.142532 3.855273 4.939142 5.284643 0.981318 1.583605 4.992397 0.000000 4.468337 3.723095 5.673499 4.918266 4.075423 4.138155 3.433307 0.962475 1.928262 2.694965 3.267305 4.529214 3.905591 1.734913 5.329614 0.000000 4.149762 3.278001 5.401114 4.436965 4.087521 4.333970 3.508125 1.585399 2.338907 2.938080 3.694335 4.908657 4.302359 2.137927 5.609256 1.006365 0.000000 3.779855 2.896532 4.377880 4.910776 3.549346 3.009196 3.610522 3.507870 0.973874 4.140057 4.727274 2.701801 1.761146 3.574195 3.169391 2.865518 3.133807 0.000000 3.102339 2.038703 3.697022 4.212628 3.236888 2.900997 3.414267 3.804917 1.527146 4.149109 4.877628 2.923276 2.147661 3.681692 3.237485 3.053862 3.013884 0.967517 0.000000 3.725688 4.102253 2.792825 4.972619 3.721076 3.082437 4.637975 7.531944 5.179821 6.212862 6.667978 2.717282 3.181784 6.357837 1.790316 6.666516 6.735279 4.377274 4.122923 0.000000 2.980045 3.476939 1.883908 4.149367 3.268266 2.891782 4.235096 7.348939 5.121422 5.877515 6.420998 2.968975 3.395545 6.078006 2.228264 6.440144 6.380928 4.387392 3.943689 0.970475 0.000000 4.415570 4.617656 3.389586 5.650827 4.592251 3.964137 5.504253 8.120040 5.681696 7.060083 7.551335 3.491496 3.797632 7.137804 2.537914 7.283893 7.315943 4.799786 4.522030 0.961037 1.553326 0.000000 3.716762 3.826728 5.023622 2.869242 3.914263 4.841328 3.310161 4.606805 5.110573 2.916565 3.646983 6.078157 5.990615 3.212143 6.656043 3.993978 3.408828 5.602217 5.132467 7.357346 6.683961 8.085094 0.000000 3.647033 3.861334 4.988779 3.028708 3.462699 4.332183 2.693528 4.197021 4.719597 2.023000 2.689850 5.537308 5.495249 2.453690 6.204806 3.563487 3.208332 5.260580 4.931106 7.087986 6.504085 7.877614 0.969359 0.000000 3.076639 3.417918 4.282846 2.017683 3.488608 4.496612 3.096339 5.197511 5.255469 3.207799 3.973507 5.807975 5.816741 3.629281 6.272397 4.465967 3.872972 5.590085 5.017104 6.777020 6.035515 7.492148 0.967758 1.526636 0.000000 3.817952 2.893768 5.048129 3.759784 4.297571 4.804430 3.886166 3.132292 3.471594 3.671112 4.571674 5.620453 5.110308 3.210713 6.147500 2.613129 1.619622 3.981366 3.463991 6.902399 6.351057 7.422812 2.750607 3.031392 3.077623 0.000000 3.711634 3.132993 5.019826 3.336316 4.144099 4.832100 3.641641 3.560112 4.067195 3.320879 4.208023 5.831948 5.466759 3.085547 6.386856 3.005404 2.118844 4.591979 4.075704 7.121517 6.505894 7.719865 1.797760 2.215340 2.226038 0.984245 0.000000 3.112792 2.050927 4.232699 3.204917 3.832721 4.314644 3.638187 3.680487 3.313676 3.857296 4.806310 5.127954 4.646220 3.499508 5.533154 3.003383 2.116658 3.594960 2.896427 6.114489 5.524003 6.588183 3.032180 3.330314 3.055753 0.967514 1.534285 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6476,-1.2653,-.1748;-.2132,-.4226,-1.2372;-1.9579,-1.6742,-.4078;.234,-2.3245,-.0173;-.6568,-.4669,1.1104;-1.3259,.3752,1.1218;.2332,-.1777,1.4369;2.8529,2.878,-.1862;.3699,2.5701,-.628;1.7255,.467,1.9176;1.8103,.7846,2.8224;-2.141,1.499,1.0431;-1.69,2.0431,.3545;1.9548,1.2162,1.3141;-2.9949,1.2004,.6625;2.1859,2.1891,-.1036;2.4256,1.4619,-.7568;-.5476,2.4377,-.9265;-.519,1.5874,-1.3872;-4.1304,.0567,-.1171;-3.5666,-.695,-.3601;-4.7743,.1658,-.8221;2.9974,-1.6867,.4175;2.7473,-1.1,1.1475;2.2252,-2.2584,.3011;2.6043,.1088,-1.6288;2.9066,-.587,-1.0017;1.7182,-.1838,-1.8844; 0.7406767 0.4513008 0.3662871 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= 612 RedAO= T EigKep= 3.74D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517968494441 -936.559321194776 -0.041352700335 -936.559543327354 -0.000222132579 -936.559853262366 -0.000309935011 -936.559872568054 -0.000019305688 -936.559873796376 -0.000001228322 -936.559873871191 -0.000000074815 -936.559873883535 -0.000000012344 -936.559873883669 -0.000000000133 -936.559873883786 -0.000000000118 -936.559873884 10 9.335052326915e+02 -4.135588951211e+03 1.308140723643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.73479 5.74432 5.75732 5.76848 5.79570 5.79928 5.80296 5.83003 5.85708 5.87795 5.92837 6.08842 6.42540 6.46593 6.51028 6.53997 6.55257 6.60059 6.63655 6.63782 6.64347 6.65480 6.66255 6.70525 6.72783 6.74170 6.75081 6.76048 6.86360 6.86836 6.88112 6.91625 6.93364 6.94693 6.94892 6.97594 6.99048 7.00815 7.01209 7.01692 7.03815 7.04810 7.06265 7.07448 7.08627 7.11680 7.12341 7.13595 7.17793 7.22189 7.34241 7.36158 7.42539 7.44495 7.47482 7.64321 8.02646 8.04922 14.32651 14.33559 14.35372 14.37045 14.37482 14.38430 14.38848 14.39551 14.39976 14.40560 14.41180 14.41311 14.41917 14.42204 14.43017 14.43490 14.44788 14.45320 14.45864 14.46659 14.47214 14.48135 14.48696 14.57728 14.64214 14.65321 14.65600 14.67054 14.67542 14.68254 14.70710 14.78008 14.95163 15.00055 15.00597 15.01732 15.06776 15.07388 15.08736 15.09375 16.00689 19.33393 19.34316 19.36071 19.36715 19.37788 19.39567 19.41236 19.42909 19.45965 19.48849 19.51300 19.57846 19.58498 19.62243 19.65318 49.98259 49.99836 50.00667 50.02891 50.03523 50.05060 50.05455 50.11505 66.98488 67.07649 67.07881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.217647 -0.445210 -0.496362 -0.401829 -1.032148 0.657737 0.517103 0.268074 0.336100 -0.704195 0.272605 -0.791317 0.397334 0.414804 0.391572 -0.768750 0.496155 -0.601667 0.274795 -0.603992 0.357614 0.242256 -0.556560 0.273014 0.293788 -0.642096 0.361608 0.271920 -0.00000 0.6166 3.4614 1.6708 3.8927 -69.2459 -78.7919 -70.0646 10.3350 13.3043 2.9595 3.4549 -6.0911 2.6362 10.3350 13.3043 2.9595 -69.0121 12.3069 24.3560 28.4918 40.4894 -21.8270 6.8209 -0.7307 3.2693 8.3351 -1874.1217 -1042.3262 -448.1775 125.7183 207.3654 106.1119 24.7064 91.3224 29.6581 -479.6278 -421.2385 -271.9179 9.4016 -6.1838 23.6539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5598739 RMSD=3.184e-09 Dipole=-0.1786499,1.2895318,0.8066427 Quadrupole=-0.7153094,1.4547466,-0.7394373,8.1771564,9.412903,4.4878714 PG=C01 [X(B1F3H16O8)] 0 -0.090068117 -1.3528061789 -0.3369111599 0 -0.230225968 -0.3292483285 -1.316758249 0 -1.1593771666 -2.239602511 -0.4304288023 0 1.1441653445 -1.9715946614 -0.46909238 0 -0.1562614565 -0.725833221 1.0384339597 0 -1.0823012759 -0.2311978518 1.2723571235 0 0.5983643334 -0.1256500749 1.2681713291 0 1.4659371699 3.8426817528 -0.2596282444 0 -0.7404473114 2.5876155041 -0.3685409665 0 1.7889985581 1.0311041546 1.6114634948 0 1.9190105913 1.2869276741 2.5304160066 0 -2.2663062289 0.4674446945 1.4811723971 0 -2.2034953177 1.1978352883 0.8205881744 0 1.5892590298 1.8518743633 1.0971766067 0 -2.9951683318 -0.1224854294 1.1918163504 0 1.1463705098 2.9382234124 -0.1809543467 0 1.5158723847 2.4222156425 -0.9619629043 0 -1.5748795334 2.1170407321 -0.5437940399 0 -1.3106805595 1.3887500764 -1.1233466789 0 -3.7296920368 -1.5665695831 0.4300251197 0 -2.9786439672 -2.0041962308 -0.0015208393 0 -4.4897596218 -1.6756737069 -0.1478892397 0 3.4749169687 -0.3017770976 -0.3601995653 0 3.1651039585 0.0763348231 0.4768807251 0 2.9764359252 -1.1271041276 -0.4433129397 0 2.0293381246 1.3277225678 -2.0397441587 0 2.6924978864 0.7695935243 -1.5734288259 0 1.2933963486 0.7207732403 -2.2012525714