Gaussian 16 GINC-CIBELES2-125 LAMSABHI Optimization 5H2O-BF3/ CONF25 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070934/Gau-809.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070934/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF25/o #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 5H2O-BF3/ CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 11 17 9 16 11 12 14 15 17 18 19 0.9946 1.679 1.0016 0.9599 1.4454 1.6178 0.967 0.9586 1.7481 1.8766 1.0425 1.5359 0.9823 0.9613 0.9625 0.9616 1.39 1.3906 1.3715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 6 5 5 7 4 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 5 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 11 11 17 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 162.5763 106.8127 107.4556 112.9633 105.3671 100.36 114.9565 163.512 110.7529 109.6504 115.9012 106.4228 104.4999 104.2503 101.0256 106.0853 104.8551 106.6026 108.2254 106.8467 110.9477 112.2848 111.6347 130.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 2 2 4 2 2 4 3 9 11 3 9 11 10 8 10 10 8 10 15 4 6 15 4 6 -1 -1 -1 -2 -2 -2 173.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8867 173.1415 172.6471 177.2488 168.7162 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 13 13 8 8 3 3 6 6 6 6 9 9 7 11 5 5 7 7 4 1 1 1 9 9 9 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 8 8 8 8 8 8 13 16 16 16 8 8 13 13 8 8 8 8 10 10 10 10 5 5 10 10 10 10 17 16 16 16 16 16 16 14 17 17 17 9 16 14 15 1 16 1 16 11 12 11 12 17 17 3 12 3 12 16 17 18 19 17 18 19 15 5 5 5 -134.0368 -4.8891 -47.4094 61.7394 104.4731 -19.9807 -138.3481 97.1981 -46.8467 -155.2819 72.561 -35.8741 107.6671 -12.0072 -46.0657 61.0219 -156.4143 -49.3268 -16.4558 174.5931 -66.0039 54.3455 -59.1318 60.2712 -179.3794 110.1037 98.4271 -19.1925 -144.8918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 562.1405526649 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.39D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00090 0.00142 0.00305 0.00539 0.00821 0.00946 0.01198 0.01562 0.01835 0.02181 0.02571 0.03009 0.03500 0.04447 0.05026 0.05486 0.05908 0.06768 0.07429 0.07641 0.08408 0.08825 0.09316 0.10692 0.10932 0.11271 0.11937 0.12671 0.13790 0.14356 0.15212 0.18589 0.18772 0.20514 0.23522 0.25679 0.29912 0.39302 0.42467 0.44960 0.47165 0.48886 0.50102 0.50285 0.53643 0.54936 0.55084 0.55299 0.55636 0.57349 -9.76805759e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87575 3.20037 1.89144 1.81800 2.83472 3.12070 1.83584 1.81670 3.42738 3.48052 1.94426 2.90998 1.85035 1.82779 1.83062 1.81901 2.63533 2.64281 2.62327 2.75717 1.87421 1.87118 2.06856 1.85859 1.79746 2.22426 2.83942 1.95777 1.92975 2.02045 1.84877 1.78670 1.81045 1.67961 2.14706 1.85979 1.86338 1.89075 1.84712 1.93613 1.97243 1.94801 2.25692 2.97053 3.10095 2.91947 2.98482 3.07407 2.86372 -2.72956 -0.44563 0.06010 2.05652 2.07057 -0.13820 -2.09838 1.97604 -0.89211 -2.75324 1.30734 -0.55379 2.61255 0.23950 -1.11051 0.69511 3.08275 -1.39481 -0.32801 2.75834 -1.43865 0.65260 -1.27423 0.81196 2.90321 2.21973 1.56122 -0.49537 -2.69835 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00008 -0.00057 0.00003 -0.00000 -0.00007 -0.00031 0.00001 -0.00000 -0.00016 -0.00037 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00011 -0.00014 0.00003 0.00007 -0.00002 -0.00007 0.00022 0.00003 0.00032 0.00016 -0.00031 -0.00000 -0.00008 -0.00001 0.00043 -0.00002 -0.00003 0.00016 -0.00053 -0.00002 -0.00002 0.00007 -0.00002 0.00002 -0.00007 0.00004 0.00006 -0.00006 0.00007 -0.00006 0.00017 -0.00005 -0.00022 -0.00098 -0.00107 0.00075 0.00063 0.00017 0.00033 0.00026 0.00042 -0.00057 -0.00064 -0.00029 -0.00036 0.00029 -0.00013 0.00030 0.00033 -0.00016 -0.00013 -0.00046 0.00002 0.00006 0.00012 -0.00007 -0.00003 0.00004 -0.00051 0.00046 0.00038 0.00038 0.00003 -0.00010 -0.00005 0.00000 -0.00023 0.00033 -0.00000 -0.00000 0.00002 0.00004 0.00008 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00007 -0.00012 -0.00001 0.00025 -0.00030 0.00001 0.00016 0.00012 -0.00008 -0.00005 -0.00005 -0.00025 -0.00013 -0.00007 -0.00002 0.00003 0.00011 0.00004 0.00001 -0.00000 0.00004 0.00002 -0.00002 -0.00005 0.00009 0.00000 0.00007 0.00004 -0.00001 0.00012 0.00006 0.00033 -0.00010 -0.00019 -0.00008 -0.00017 0.00011 -0.00016 0.00012 0.00004 0.00010 -0.00018 -0.00011 0.00021 -0.00004 0.00024 0.00015 -0.00003 -0.00011 -0.00000 0.00025 0.00028 0.00025 -0.00009 -0.00005 -0.00009 0.00015 0.00013 0.00011 0.00018 0.00011 -0.00067 -0.00002 -0.00000 -0.00030 0.00002 0.00001 -0.00001 -0.00014 -0.00033 0.00010 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00008 -0.00013 0.00010 -0.00005 -0.00003 0.00017 -0.00007 0.00004 0.00047 0.00028 -0.00040 -0.00006 -0.00013 -0.00026 0.00030 -0.00008 -0.00005 0.00019 -0.00042 0.00002 -0.00001 0.00007 0.00002 0.00004 -0.00009 -0.00002 0.00014 -0.00006 0.00014 -0.00002 0.00016 0.00006 -0.00015 -0.00065 -0.00116 0.00056 0.00056 -0.00000 0.00044 0.00010 0.00054 -0.00053 -0.00053 -0.00047 -0.00047 0.00051 -0.00017 0.00054 0.00048 -0.00019 -0.00025 -0.00046 0.00027 0.00034 0.00037 -0.00016 -0.00008 -0.00005 -0.00037 0.00059 0.00049 0.00055 1.87587 3.19970 1.89142 1.81800 2.83442 3.12072 1.83584 1.81669 3.42724 3.48020 1.94436 2.90996 1.85036 1.82778 1.83063 1.81901 2.63541 2.64267 2.62336 2.75711 1.87418 1.87136 2.06849 1.85863 1.79793 2.22454 2.83902 1.95771 1.92962 2.02019 1.84907 1.78661 1.81041 1.67980 2.14664 1.85981 1.86337 1.89082 1.84714 1.93617 1.97233 1.94799 2.25706 2.97047 3.10108 2.91945 2.98498 3.07414 2.86357 -2.73021 -0.44679 0.06065 2.05708 2.07056 -0.13776 -2.09828 1.97658 -0.89264 -2.75378 1.30687 -0.55426 2.61306 0.23933 -1.10997 0.69559 3.08256 -1.39506 -0.32848 2.75861 -1.43831 0.65297 -1.27439 0.81187 2.90316 2.21936 1.56181 -0.49488 -2.69779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001171 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.822481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 11 17 9 16 11 12 14 15 17 18 19 0.9926 1.6936 1.0009 0.962 1.5001 1.6514 0.9715 0.9614 1.8137 1.8418 1.0289 1.5399 0.9792 0.9672 0.9687 0.9626 1.3946 1.3985 1.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 5 5 7 4 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 5 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 11 11 17 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 157.974 107.3842 107.211 118.5198 106.4895 102.9867 127.4406 162.6867 112.1718 110.5666 115.763 105.927 102.3702 103.7314 96.2347 123.0176 106.5581 106.7639 108.332 105.8321 110.9322 113.0119 111.6126 129.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 2 2 4 2 2 3 9 11 3 9 10 8 10 10 8 15 4 6 15 4 -1 -1 -1 -2 -2 170.1986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6711 167.2733 171.0178 176.1314 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 13 13 8 8 3 3 6 6 6 6 9 9 7 11 5 5 7 7 4 1 1 1 9 9 9 1 8 18 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 8 8 8 8 8 8 13 16 16 8 8 13 13 8 8 8 8 10 10 10 10 5 5 10 10 10 10 17 16 16 16 16 16 16 14 17 17 9 16 14 15 1 16 1 16 11 12 11 12 17 17 3 12 3 12 16 17 18 19 17 18 19 15 5 5 -156.3925 -25.5326 3.4433 117.83 118.6346 -7.9183 -120.2282 113.2188 -51.1141 -157.7492 74.9052 -31.7299 149.6882 13.7224 -63.6278 39.8267 176.6287 -79.9168 -18.7938 158.0414 -82.4288 37.3913 -73.0082 46.5216 166.3418 127.181 89.4516 -28.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0180642939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; 0.000000 2.988544 0.000000 3.457796 1.001636 0.000000 5.344387 4.051232 3.416848 0.000000 4.643677 3.785196 3.328456 0.967007 0.000000 3.644271 0.959905 1.575086 4.033156 3.806263 0.000000 5.914604 4.894450 4.204084 0.958561 1.531412 4.954356 0.000000 0.994596 2.486881 2.926833 4.489108 3.756496 3.006620 5.110793 0.000000 1.676575 1.445429 1.990256 4.154391 3.583105 2.023192 4.893599 1.042525 0.000000 4.438000 2.610933 1.617782 2.714749 2.972005 3.057623 3.256742 3.915018 3.230656 0.000000 4.736309 3.014096 2.116776 1.748087 2.144503 3.254137 2.321348 4.056132 3.470623 0.982311 0.000000 4.096865 2.964482 2.078505 3.034040 3.133459 3.605079 3.395032 3.705700 3.220136 0.961338 1.534281 0.000000 1.678958 4.396492 4.775912 6.724022 6.049936 5.158387 7.173214 2.644740 3.268215 5.566240 5.992904 5.025306 0.000000 2.088903 5.028579 5.388330 6.916738 6.163732 5.729655 7.294417 2.916815 3.749552 6.093535 6.400744 5.513845 0.962539 0.000000 2.153674 4.510000 4.701275 6.590450 5.999710 5.366519 6.960678 3.009843 3.517084 5.250868 5.738897 4.593820 0.961632 1.525065 0.000000 2.091784 3.417680 3.446496 3.792351 2.974258 3.915886 4.178660 1.535885 2.201062 3.821167 3.719452 3.421589 3.253716 3.215236 3.338367 0.000000 3.205844 3.557261 3.496510 2.817220 1.876577 3.753758 3.249588 2.347535 2.660183 3.741709 3.307602 3.605862 4.580271 4.537051 4.706561 1.389966 0.000000 2.632501 3.572046 3.278102 3.705922 3.143048 4.265234 3.938075 2.372510 2.698541 3.179648 3.241320 2.498417 3.391326 3.515756 3.073936 1.390634 2.290847 0.000000 2.511996 4.641890 4.775931 4.928392 4.050009 5.122772 5.178450 2.336880 3.281869 5.155266 5.040554 4.665335 3.149070 2.706411 3.354995 1.371527 2.293236 2.285025 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8824,.8105,-.4601;.7531,2.1313,-.9511;1.3879,1.9055,-.2099;3.1167,-1.0383,-.068;2.2526,-1.3023,-.4125;1.2603,2.1141,-1.7659;3.3639,-1.7261,.5522;-1.0538,.4255,-.8531;-.3083,1.1505,-.9267;2.2774,1.3107,1.0034;2.7093,.4984,.6589;1.6325,.985,1.6375;-3.257,1.0331,.4779;-3.6777,.1713,.3954;-2.9538,1.0732,1.3896;-.6711,-.856,-.0978;.4135,-1.4052,-.7715;-.3238,-.507,1.2027;-1.7698,-1.6765,-.1249; 1.4328748 0.7705526 0.6174754 -24.65436 -24.64863 -24.64237 -19.17987 -19.17858 -19.15776 -19.14916 -19.14001 -6.86823 -1.21172 -1.16839 -1.16273 -1.08445 -1.06801 -1.05046 -1.04216 -1.02480 -0.60693 -0.59661 -0.58643 -0.57219 -0.56425 -0.54972 -0.53568 -0.51380 -0.50450 -0.46247 -0.44720 -0.43229 -0.42794 -0.42240 -0.41420 -0.40463 -0.39774 -0.38915 -0.37796 -0.37335 -0.36520 -0.35689 -0.34273 -0.33460 -0.02678 -0.00692 0.01801 0.03116 0.05698 0.07017 0.07268 0.09306 0.10895 0.11412 0.12580 0.13082 0.13915 0.13985 0.14807 0.14957 0.15924 0.16686 0.17075 0.17865 0.19731 0.20810 0.21544 0.21741 0.23031 0.23879 0.24576 0.25351 0.25521 0.26457 0.26978 0.28179 0.29086 0.29564 0.29958 0.30781 0.31564 0.32527 0.33406 0.34530 0.35271 0.37103 0.38049 0.38972 0.41127 0.42220 0.45243 0.46812 0.47058 0.48281 0.49639 0.50190 0.50643 0.52631 0.54401 0.56070 0.56374 0.57140 0.59011 0.61219 0.62063 0.64198 0.65814 0.74296 0.89611 0.90667 0.93338 0.94180 0.95577 0.96331 0.97554 0.97764 0.99483 0.99926 1.02595 1.03309 1.06250 1.07729 1.08723 1.08856 1.16119 1.19405 1.23896 1.24893 1.25113 1.25659 1.28935 1.30288 1.32267 1.32775 1.34786 1.35666 1.36573 1.37172 1.37920 1.38920 1.40293 1.41012 1.42643 1.44425 1.45865 1.46726 1.48201 1.50110 1.54224 1.55550 1.56680 1.59751 1.61595 1.64982 1.65672 1.66790 1.67805 1.72656 1.76558 1.78758 1.85497 1.93903 1.96713 1.98281 1.99851 2.00886 2.01612 2.02883 2.06597 2.13131 2.19471 2.26106 2.26565 2.28685 2.32717 2.35265 2.37663 2.41754 2.53479 2.53992 2.56220 2.62087 2.63208 2.67465 2.70929 2.78303 2.78738 2.83990 3.06238 3.07983 3.09613 3.10506 3.11825 3.14153 3.17278 3.20603 3.21215 3.26219 3.28301 3.28349 3.30253 3.32594 3.42047 3.58911 3.66091 3.68081 3.70811 3.77558 3.77776 3.79585 3.80008 3.81538 3.82588 3.83646 3.84198 3.85114 3.88768 3.89168 3.90578 3.91669 3.97078 3.98189 4.09115 4.27014 4.28088 4.39285 4.64499 4.66157 4.96159 4.96987 4.98944 4.99624 5.07235 5.30842 5.34605 5.37169 5.38775 5.46995 5.56490 5.62287 5.65226 5.65379 5.78754 6.29964 6.31541 6.35355 6.39086 6.41572 6.45233 6.47422 6.59222 6.66691 14.56216 49.83721 49.86234 49.87369 49.92258 49.94221 66.82365 66.83380 66.85064 1-A. -0.4816 0.9331 1.1028 1.5228 -49.5118 -59.5960 -49.5167 -5.7968 -3.9731 -4.3528 3.3630 -6.7212 3.3581 -5.7968 -3.9731 -4.3528 -36.5026 -19.8661 1.2401 18.2239 -26.0435 18.9627 -1.2214 10.2124 0.7517 -19.1570 -1237.3398 -615.2881 -209.7452 -6.4513 -9.7290 -35.3570 -15.9773 -26.4796 -9.8458 -317.8028 -220.8711 -119.4883 -43.2114 -12.7129 -3.9283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; 0.000000 3.050363 0.000000 3.565006 1.000907 0.000000 5.265734 3.960920 3.368690 0.000000 4.581293 3.832363 3.395590 0.971483 0.000000 3.713528 0.962043 1.582004 4.022919 3.996505 0.000000 6.080442 4.918704 4.293250 0.961355 1.548600 4.970843 0.000000 0.992606 2.527088 2.956252 4.317457 3.632896 3.120211 5.140816 0.000000 1.677684 1.500069 2.034832 4.011389 3.525201 2.133967 4.921770 1.028858 0.000000 4.537982 2.636943 1.651405 2.754425 3.022357 3.127720 3.481408 3.885145 3.237185 0.000000 4.836447 3.035741 2.138539 1.813692 2.241690 3.341033 2.516682 4.041268 3.482907 0.979165 0.000000 4.132636 2.937770 2.084951 3.036841 3.062098 3.625025 3.699465 3.572318 3.132808 0.967224 1.530980 0.000000 1.693564 4.582609 5.066298 6.788869 6.054546 5.292379 7.541647 2.640099 3.335810 5.906581 6.296362 5.343334 0.000000 2.040325 5.002778 5.360845 6.626748 5.826511 5.732409 7.292697 2.782595 3.643737 5.985905 6.283046 5.328780 0.968724 0.000000 2.360360 4.904418 5.324967 7.301818 6.629571 5.687612 8.060126 3.304400 3.840929 6.091664 6.601476 5.482633 0.962581 1.548056 0.000000 2.104865 3.442203 3.439321 3.741661 2.931140 4.088311 4.384967 1.539894 2.192506 3.695816 3.678280 3.138348 3.234397 2.907995 3.820881 0.000000 3.193173 3.763562 3.662640 2.784331 1.841814 4.151120 3.322480 2.356870 2.761748 3.754125 3.374193 3.423174 4.483883 4.143530 5.157940 1.394554 0.000000 2.778963 3.421295 3.096550 3.699124 3.135553 4.227225 4.315242 2.383653 2.611173 2.893023 3.089976 2.092827 3.728608 3.464446 3.999950 1.398513 2.300904 0.000000 2.411591 4.656955 4.754430 4.956155 4.072866 5.315330 5.476555 2.337664 3.262539 5.003901 5.010032 4.337034 2.804876 2.119280 3.439389 1.388173 2.320638 2.304993 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8702,.8269,-.5349;.8278,2.2403,-.7011;1.4845,1.917,-.0183;3.0587,-1.0252,-.4801;2.1577,-1.3534,-.6359;1.3238,2.4594,-1.4958;3.6101,-1.7995,-.3365;-.978,.4747,-.7899;-.2577,1.2093,-.7958;2.344,1.0945,1.127;2.7955,.3664,.6528;1.6476,.6462,1.6264;-3.4573,.8032,.0557;-3.4589,-.13,.3157;-3.7367,1.3039,.8289;-.6408,-.7867,.0265;.322,-1.4891,-.6977;-.1378,-.3855,1.2682;-1.8347,-1.4824,.1591; 1.5224987 0.7456867 0.6087506 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -1.89479147e-01 3.67121729e-01 4.33879508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001614711 -0.000365043 0.001209427 0.000743450 0.001066211 -0.000002148 -0.000772716 0.000964046 0.000428127 0.000140207 0.003681027 0.001514920 0.003957340 -0.004165516 -0.000005378 -0.000435655 0.001170403 0.003190797 -0.003478878 -0.001665896 -0.001700501 0.002584731 0.001408585 0.001069322 0.000442556 -0.003310013 -0.001760777 0.000717389 0.002315775 0.001370892 -0.001779056 -0.000469517 -0.000110540 0.000786540 -0.001742753 -0.003788263 0.000374469 0.001032383 0.002430146 0.000597855 -0.003750591 -0.000911050 -0.000550539 0.001600129 -0.003021410 0.001488656 -0.001578250 0.002905724 -0.006663754 0.001368791 0.005850125 -0.002450925 0.007044044 -0.005521881 0.005913042 -0.004603813 -0.003147532 0.007044044 0.002712564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068001020087 -707.068001495568 -0.000000475481 -707.068001487335 0.000000008233 -707.068001509029 -0.000000021694 -707.068001509125 -0.000000000097 -707.068001509146 -0.000000000020 -707.068001509 6 7.049448322974e+02 -2.802722215578e+03 8.285992957689e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7205.600S Fri Apr 21 22:30:35 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.478477 -0.710256 0.439052 -0.614359 0.316494 0.284778 0.277023 -0.861646 0.552633 -0.637991 0.405477 0.262563 -0.548155 0.288644 0.281898 0.872444 -0.377296 -0.361623 -0.348157 -0.00000 -24.65874 -24.65465 -24.65325 -19.18703 -19.17243 -19.15310 -19.14319 -19.13008 -6.87955 -1.21523 -1.17385 -1.16890 -1.08688 -1.06017 -1.04322 -1.03360 -1.01548 -0.61676 -0.60324 -0.58015 -0.56573 -0.56127 -0.54606 -0.53133 -0.51785 -0.50928 -0.45842 -0.44050 -0.43150 -0.42803 -0.42248 -0.41627 -0.40608 -0.40209 -0.38750 -0.38115 -0.37707 -0.36315 -0.35456 -0.33628 -0.32592 -0.02002 -0.00240 0.02175 0.03783 0.05009 0.07142 0.08554 0.09029 0.11001 0.12113 0.12517 0.12959 0.14318 0.14859 0.15213 0.15950 0.16527 0.17029 0.17656 0.18159 0.18599 0.20196 0.21120 0.22181 0.22557 0.23602 0.24247 0.25434 0.26057 0.26469 0.27191 0.28021 0.28566 0.29798 0.30218 0.30878 0.32353 0.32825 0.33768 0.34306 0.36502 0.37443 0.38378 0.39564 0.40589 0.42306 0.44610 0.46182 0.47431 0.47801 0.49226 0.49936 0.50919 0.52537 0.55233 0.56235 0.56729 0.57989 0.58893 0.60742 0.62671 0.64231 0.66240 0.74981 0.89395 0.90908 0.93006 0.95358 0.96733 0.97612 0.97999 0.98834 1.00169 1.00379 1.01716 1.03152 1.06588 1.07892 1.08316 1.09548 1.13797 1.20472 1.23468 1.23859 1.25548 1.26889 1.29523 1.30448 1.32269 1.33772 1.34543 1.35584 1.37368 1.37848 1.38022 1.38371 1.40018 1.42040 1.43527 1.44004 1.44534 1.45928 1.47898 1.49632 1.52011 1.54613 1.56845 1.57348 1.60369 1.60817 1.67382 1.68713 1.70321 1.71994 1.77142 1.80053 1.86296 1.94691 1.95570 1.97707 2.01538 2.02077 2.04178 2.07226 2.08017 2.09337 2.19351 2.20905 2.25889 2.26704 2.30388 2.36051 2.37359 2.39748 2.46009 2.48001 2.53072 2.58778 2.65595 2.66347 2.70342 2.74573 2.76649 2.81681 3.06918 3.07613 3.10609 3.11195 3.13116 3.13418 3.17093 3.20183 3.22517 3.25491 3.27750 3.28432 3.30351 3.33218 3.41439 3.61713 3.65488 3.68744 3.70930 3.75369 3.77684 3.78513 3.79563 3.81040 3.81501 3.83047 3.84851 3.85598 3.87642 3.89076 3.90858 3.91515 3.96169 3.97350 4.07431 4.24468 4.26155 4.36734 4.63808 4.65482 4.94683 4.95413 4.97332 5.00469 5.05142 5.31929 5.32988 5.37121 5.40768 5.44986 5.58501 5.61939 5.64116 5.64688 5.74373 6.29546 6.30451 6.35338 6.38964 6.40811 6.43597 6.46324 6.59679 6.65968 14.53545 49.83373 49.85779 49.87248 49.91292 49.93825 66.81938 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491203 -0.700721 0.409421 -0.623456 0.308570 0.283909 0.288566 -0.847190 0.555958 -0.599358 0.364969 0.270987 -0.562118 0.289648 0.282452 0.882754 -0.377965 -0.341130 -0.376499 -0.00000 -2.41645994e-01 4.60082586e-01 -2.01102470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6142 1.1694 -0.0511 1.3219 -44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298 6.2941 -2.7811 -3.5130 -9.9903 -8.7369 -3.1298 -20.4010 -10.7289 -1.4731 13.7819 -17.4692 20.0814 -6.0980 7.6685 -8.3969 -17.9951 -1175.7517 -552.0035 -218.5728 -121.9757 -118.8991 -47.7216 -19.4589 -17.3481 -15.0780 -241.9250 -260.2316 -112.0104 5.5602 -40.2987 -0.5718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0680015 7.853E-9 1.793E-5 7.6112694,-9.0712438,1.4599744,4.5252361,-5.0131426,1.5779208 C01 [X(B1F3H10O5)] 0.4211402 0.2975955 0.0674613 0.000023725 0.000013909 -0.000016269 -0.000016989 -0.000014265 -0.000034316 0.000030650 0.000007347 0.000027894 0.000010418 0.000024251 -0.000034587 -0.000022144 -0.000030845 0.000024739 0.000003959 -0.000009087 0.000002324 0.000003264 -0.000006927 0.000007821 0.000001682 -0.000049422 0.000007489 -0.000018913 0.000034901 0.000009914 -0.000021258 0.000005859 -0.000011239 0.000002928 0.000002120 0.000006018 0.000002074 0.000001106 0.000006010 -0.000010607 -0.000003917 -0.000000353 -0.000000328 -0.000003187 0.000001688 -0.000001635 0.000001636 0.000005268 -0.000020284 0.000029369 0.000037698 0.000015663 0.000020448 -0.000010959 0.000005739 -0.000002297 -0.000007161 0.000012056 -0.000021000 -0.000021977 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; Gaussian 16 GINC-CIBELES2-125 LAMSABHI Optimization 5H2O-BF3/ CONF25 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; Optimization 5H2O-BF3/ CONF25 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 11 17 9 16 11 12 14 15 17 18 19 0.9926 1.6936 1.0009 0.962 1.5001 1.6514 0.9715 0.9614 1.8137 1.8418 1.0289 1.5399 0.9792 0.9672 0.9687 0.9626 1.3946 1.3985 1.3882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 5 5 7 4 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 5 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 11 11 17 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 157.974 107.3842 107.211 118.5198 106.4895 102.9867 127.4406 162.6867 112.1718 110.5666 115.763 105.927 102.3702 103.7314 96.2347 123.0176 106.5581 106.7639 108.332 105.8321 110.9322 113.0119 111.6126 129.3119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 2 2 4 2 2 4 3 9 11 3 9 11 10 8 10 10 8 10 15 4 6 15 4 6 -1 -1 -1 -2 -2 -2 170.1986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6711 167.2733 171.0178 176.1314 164.0792 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 13 13 8 8 3 3 6 6 6 6 9 9 7 11 5 5 7 7 4 1 1 1 9 9 9 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 8 8 8 8 8 8 13 16 16 16 8 8 13 13 8 8 8 8 10 10 10 10 5 5 10 10 10 10 17 16 16 16 16 16 16 14 17 17 17 9 16 14 15 1 16 1 16 11 12 11 12 17 17 3 12 3 12 16 17 18 19 17 18 19 15 5 5 5 -156.3925 -25.5326 3.4433 117.83 118.6346 -7.9183 -120.2282 113.2188 -51.1141 -157.7492 74.9052 -31.7299 149.6882 13.7224 -63.6278 39.8267 176.6287 -79.9168 -18.7938 158.0414 -82.4288 37.3913 -73.0082 46.5216 166.3418 127.181 89.4516 -28.3827 -154.604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00071 0.00073 0.00081 0.00273 0.00381 0.00460 0.00539 0.00675 0.00732 0.00834 0.01277 0.01442 0.01516 0.01598 0.01790 0.01849 0.02074 0.02170 0.02516 0.02908 0.03260 0.03551 0.03733 0.04351 0.06092 0.06764 0.06837 0.07564 0.07983 0.08926 0.09919 0.10142 0.11914 0.13086 0.16866 0.19642 0.25972 0.28355 0.31303 0.35374 0.40120 0.40716 0.45433 0.46918 0.49905 0.51303 0.51965 0.53956 0.54004 0.54279 Angle between quadratic step and forces= 60.95 degrees. 1 2 3 0.00145830 0.00000258 0.00000000 0.00000200 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87575 3.20037 1.89144 1.81800 2.83472 3.12070 1.83584 1.81670 3.42738 3.48052 1.94426 2.90998 1.85035 1.82779 1.83062 1.81901 2.63533 2.64281 2.62327 2.75717 1.87421 1.87118 2.06856 1.85859 1.79746 2.22426 2.83942 1.95777 1.92975 2.02045 1.84877 1.78670 1.81045 1.67961 2.14706 1.85979 1.86338 1.89075 1.84712 1.93613 1.97243 1.94801 2.25692 2.97053 3.10095 2.91947 2.98482 3.07407 2.86372 -2.72956 -0.44563 0.06010 2.05652 2.07057 -0.13820 -2.09838 1.97604 -0.89211 -2.75324 1.30734 -0.55379 2.61255 0.23950 -1.11051 0.69511 3.08275 -1.39481 -0.32801 2.75834 -1.43865 0.65260 -1.27423 0.81196 2.90321 2.21973 1.56122 -0.49537 -2.69835 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00009 -0.00032 -0.00011 0.00000 -0.00060 0.00069 -0.00005 -0.00002 -0.00019 0.00113 0.00020 -0.00012 -0.00003 0.00000 0.00002 -0.00000 -0.00012 0.00005 0.00018 -0.00056 0.00004 0.00069 -0.00058 0.00013 0.00138 0.00203 -0.00301 -0.00005 -0.00023 -0.00081 0.00062 -0.00055 -0.00009 -0.00010 -0.00041 0.00001 -0.00002 -0.00002 0.00011 0.00010 0.00002 -0.00018 0.00191 -0.00049 -0.00023 0.00063 0.00024 0.00029 -0.00004 -0.00016 -0.00152 0.00049 0.00025 -0.00076 0.00019 -0.00058 0.00037 0.00006 0.00020 -0.00014 -0.00000 0.00156 -0.00192 0.00152 0.00108 -0.00153 -0.00197 -0.00132 0.00156 0.00166 0.00150 0.00057 0.00067 0.00051 -0.00050 0.00290 0.00288 0.00303 0.00009 -0.00032 -0.00011 0.00000 -0.00060 0.00069 -0.00005 -0.00002 -0.00019 0.00113 0.00020 -0.00012 -0.00003 0.00000 0.00002 -0.00000 -0.00012 0.00005 0.00018 -0.00056 0.00004 0.00069 -0.00058 0.00013 0.00138 0.00202 -0.00301 -0.00005 -0.00023 -0.00081 0.00062 -0.00055 -0.00009 -0.00010 -0.00041 0.00001 -0.00002 -0.00002 0.00011 0.00010 0.00002 -0.00018 0.00191 -0.00049 -0.00023 0.00063 0.00024 0.00029 -0.00004 -0.00016 -0.00152 0.00049 0.00025 -0.00076 0.00019 -0.00058 0.00037 0.00006 0.00020 -0.00014 -0.00000 0.00156 -0.00192 0.00152 0.00108 -0.00153 -0.00197 -0.00132 0.00156 0.00166 0.00150 0.00057 0.00067 0.00051 -0.00050 0.00290 0.00288 0.00303 1.87585 3.20006 1.89133 1.81800 2.83412 3.12139 1.83579 1.81668 3.42719 3.48165 1.94446 2.90985 1.85033 1.82779 1.83064 1.81901 2.63521 2.64286 2.62344 2.75661 1.87425 1.87187 2.06798 1.85872 1.79884 2.22628 2.83641 1.95772 1.92952 2.01963 1.84940 1.78615 1.81037 1.67951 2.14665 1.85980 1.86336 1.89073 1.84723 1.93623 1.97245 1.94783 2.25882 2.97004 3.10071 2.92010 2.98507 3.07437 2.86368 -2.72973 -0.44715 0.06059 2.05677 2.06980 -0.13801 -2.09896 1.97641 -0.89205 -2.75304 1.30720 -0.55379 2.61411 0.23758 -1.10899 0.69619 3.08122 -1.39678 -0.32933 2.75991 -1.43699 0.65410 -1.27366 0.81262 2.90372 2.21923 1.56413 -0.49249 -2.69532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.004142 0.001458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889114e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1280783520 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0179923494 0.000000 3.050363 0.000000 3.565006 1.000907 0.000000 5.265734 3.960920 3.368690 0.000000 4.581293 3.832363 3.395590 0.971483 0.000000 3.713528 0.962043 1.582004 4.022919 3.996505 0.000000 6.080442 4.918704 4.293250 0.961355 1.548600 4.970843 0.000000 0.992606 2.527088 2.956252 4.317457 3.632896 3.120211 5.140816 0.000000 1.677684 1.500069 2.034832 4.011389 3.525201 2.133967 4.921770 1.028858 0.000000 4.537982 2.636943 1.651405 2.754425 3.022357 3.127720 3.481408 3.885145 3.237185 0.000000 4.836447 3.035741 2.138539 1.813692 2.241690 3.341033 2.516682 4.041268 3.482907 0.979165 0.000000 4.132636 2.937770 2.084951 3.036841 3.062098 3.625025 3.699465 3.572318 3.132808 0.967224 1.530980 0.000000 1.693564 4.582609 5.066298 6.788869 6.054546 5.292379 7.541647 2.640099 3.335810 5.906581 6.296362 5.343334 0.000000 2.040325 5.002778 5.360845 6.626748 5.826511 5.732409 7.292697 2.782595 3.643737 5.985905 6.283046 5.328780 0.968724 0.000000 2.360360 4.904418 5.324967 7.301818 6.629571 5.687612 8.060126 3.304400 3.840929 6.091664 6.601476 5.482633 0.962581 1.548056 0.000000 2.104865 3.442203 3.439321 3.741661 2.931140 4.088311 4.384967 1.539894 2.192506 3.695816 3.678280 3.138348 3.234397 2.907995 3.820881 0.000000 3.193173 3.763562 3.662640 2.784331 1.841814 4.151120 3.322480 2.356870 2.761748 3.754125 3.374193 3.423174 4.483883 4.143530 5.157940 1.394554 0.000000 2.778963 3.421295 3.096550 3.699124 3.135553 4.227225 4.315242 2.383653 2.611173 2.893023 3.089976 2.092827 3.728608 3.464446 3.999950 1.398513 2.300904 0.000000 2.411591 4.656955 4.754430 4.956155 4.072866 5.315330 5.476555 2.337664 3.262539 5.003901 5.010032 4.337034 2.804876 2.119280 3.439389 1.388173 2.320638 2.304993 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8702,.8269,-.5349;.8278,2.2403,-.7011;1.4845,1.917,-.0183;3.0587,-1.0252,-.4801;2.1577,-1.3534,-.6359;1.3238,2.4594,-1.4958;3.6101,-1.7995,-.3365;-.978,.4747,-.7899;-.2577,1.2093,-.7958;2.344,1.0945,1.127;2.7955,.3664,.6528;1.6476,.6462,1.6264;-3.4573,.8032,.0557;-3.4589,-.13,.3157;-3.7367,1.3039,.8289;-.6408,-.7867,.0265;.322,-1.4891,-.6977;-.1378,-.3855,1.2682;-1.8347,-1.4824,.1591; 1.5224987 0.7456867 0.6087506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001509142 -707.068001509 1 7.049448231860e+02 -2.802722197693e+03 8.285992869957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.71D+01 1.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.04D+00 2.08D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.41D-02 1.75D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.14D-05 7.65D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.39D-07 3.16D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-10 8.98D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.16D-13 4.06D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.16D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.554 -0.869 55.773 -1.144 -0.072 51.030 70.836 -0.446 65.934 -1.999 0.257 63.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2162.200S Fri Apr 21 22:35:08 2023 -24.65874 -24.65465 -24.65325 -19.18703 -19.17243 -19.15310 -19.14319 -19.13008 -6.87955 -1.21523 -1.17385 -1.16890 -1.08688 -1.06017 -1.04322 -1.03360 -1.01548 -0.61676 -0.60324 -0.58015 -0.56573 -0.56127 -0.54606 -0.53133 -0.51785 -0.50928 -0.45842 -0.44050 -0.43150 -0.42802 -0.42248 -0.41627 -0.40608 -0.40209 -0.38750 -0.38115 -0.37707 -0.36315 -0.35456 -0.33628 -0.32592 -0.02002 -0.00240 0.02175 0.03783 0.05009 0.07142 0.08554 0.09029 0.11001 0.12113 0.12517 0.12959 0.14318 0.14859 0.15213 0.15950 0.16527 0.17029 0.17656 0.18159 0.18599 0.20196 0.21120 0.22181 0.22557 0.23602 0.24247 0.25434 0.26057 0.26469 0.27191 0.28021 0.28566 0.29798 0.30218 0.30878 0.32353 0.32825 0.33768 0.34306 0.36502 0.37443 0.38378 0.39564 0.40589 0.42306 0.44610 0.46182 0.47431 0.47801 0.49226 0.49936 0.50919 0.52537 0.55233 0.56235 0.56728 0.57989 0.58893 0.60742 0.62671 0.64231 0.66240 0.74981 0.89395 0.90908 0.93006 0.95358 0.96733 0.97612 0.97999 0.98834 1.00169 1.00379 1.01716 1.03152 1.06588 1.07892 1.08316 1.09548 1.13797 1.20472 1.23468 1.23859 1.25548 1.26889 1.29523 1.30448 1.32269 1.33772 1.34543 1.35584 1.37368 1.37848 1.38022 1.38371 1.40018 1.42040 1.43527 1.44004 1.44534 1.45928 1.47898 1.49632 1.52011 1.54613 1.56845 1.57348 1.60369 1.60817 1.67382 1.68713 1.70321 1.71994 1.77142 1.80053 1.86296 1.94691 1.95570 1.97707 2.01538 2.02077 2.04178 2.07226 2.08017 2.09337 2.19351 2.20905 2.25889 2.26704 2.30388 2.36051 2.37359 2.39748 2.46009 2.48001 2.53072 2.58778 2.65595 2.66347 2.70342 2.74573 2.76649 2.81681 3.06918 3.07613 3.10609 3.11195 3.13116 3.13418 3.17093 3.20183 3.22517 3.25491 3.27750 3.28432 3.30351 3.33218 3.41439 3.61713 3.65488 3.68744 3.70930 3.75369 3.77684 3.78513 3.79563 3.81040 3.81501 3.83047 3.84851 3.85598 3.87642 3.89076 3.90858 3.91515 3.96169 3.97350 4.07431 4.24468 4.26155 4.36734 4.63808 4.65482 4.94683 4.95413 4.97332 5.00469 5.05142 5.31929 5.32988 5.37121 5.40768 5.44987 5.58501 5.61939 5.64116 5.64688 5.74373 6.29546 6.30451 6.35338 6.38964 6.40811 6.43597 6.46324 6.59679 6.65968 14.53545 49.83373 49.85779 49.87248 49.91292 49.93825 66.81938 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491203 -0.700721 0.409421 -0.623456 0.308570 0.283909 0.288565 -0.847191 0.555958 -0.599358 0.364969 0.270987 -0.562118 0.289648 0.282452 0.882754 -0.377964 -0.341130 -0.376499 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F -0.007391 -0.026321 0.199971 0.036598 0.009982 0.882754 -0.377964 -0.341130 -0.376499 -0.00000 -2.41646158e-01 4.60082462e-01 -2.01105462e-02 6.45541032e+01 -8.69215956e-01 5.57732485e+01 -1.14408282e+00 -7.23077335e-02 5.10298147e+01 -3.0486 -0.0004 0.0007 0.0009 3.8818 6.7730 25.7300 38.5742 57.7300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7081 38.5735 57.7282 66.0689 88.0924 119.8493 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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) 0 1-A -707.0680015 2.518E-9 1.794E-5 0.1387946 0.1546791 -706.9133224 -706.9123782 -706.9726925 7.6112688,-9.071244,1.4599752,4.5252367,-5.0131423,1.5779219 C01 [X(B1F3H10O5)] 0.4211403 0.2975952 0.0674615 0.9019889 -0.1250462 -0.3139122 -0.1123349 0.2563437 0.0282824 -0.3505669 0.0499516 0.4817859 -0.863476 0.107982 -0.2286008 0.1739929 -0.9399275 -0.1684258 -0.2055775 -0.1487471 -0.6944107 0.7909177 -0.0158911 0.3927259 -0.0379625 0.3138458 -0.0342901 0.4432284 -0.0468209 0.5343731 -0.7361339 0.0117811 0.11352 0.0332562 -0.6034485 0.1023498 0.1479411 0.1299088 -0.6614386 0.5846477 -0.1186131 -0.103634 -0.137456 0.2888697 0.0181442 -0.097146 -0.0082701 0.3324175 0.2731545 0.0498027 0.0782563 0.0386626 0.3151242 0.0040695 0.0246295 0.0139107 0.2643747 0.2817618 -0.0283896 -0.0229518 -0.0806062 0.2222218 -0.0232964 -0.0409722 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-0.7737301 0.1942635 -0.1420869 0.2032487 -0.7008801 -0.7582898 0.1988989 0.1647624 0.2224395 -0.8016783 -0.2272953 0.1814681 -0.2429948 -0.5844113 62.9023328|-1.7052561|55.4989614|-3.635311|2.5158994|52.9558723 0.000023726 0.000013909 -0.000016265 -0.000017070 -0.000014280 -0.000034279 0.000030729 0.000007342 0.000027951 0.000010412 0.000024232 -0.000034603 -0.000022167 -0.000030835 0.000024748 0.000003980 -0.000009082 0.000002249 0.000003292 -0.000006918 0.000007825 0.000001698 -0.000049448 0.000007473 -0.000018921 0.000034944 0.000009928 -0.000021287 0.000005914 -0.000011241 0.000002911 0.000002096 0.000006037 0.000002096 0.000001078 0.000005977 -0.000010603 -0.000003928 -0.000000346 -0.000000332 -0.000003188 0.000001690 -0.000001636 0.000001647 0.000005259 -0.000020310 0.000029361 0.000037677 0.000015684 0.000020461 -0.000010976 0.000005751 -0.000002323 -0.000007137 0.000012047 -0.000020983 -0.000021967 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF25 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1280783520 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0179923494 0.000000 3.050363 0.000000 3.565006 1.000907 0.000000 5.265734 3.960920 3.368690 0.000000 4.581293 3.832363 3.395590 0.971483 0.000000 3.713528 0.962043 1.582004 4.022919 3.996505 0.000000 6.080442 4.918704 4.293250 0.961355 1.548600 4.970843 0.000000 0.992606 2.527088 2.956252 4.317457 3.632896 3.120211 5.140816 0.000000 1.677684 1.500069 2.034832 4.011389 3.525201 2.133967 4.921770 1.028858 0.000000 4.537982 2.636943 1.651405 2.754425 3.022357 3.127720 3.481408 3.885145 3.237185 0.000000 4.836447 3.035741 2.138539 1.813692 2.241690 3.341033 2.516682 4.041268 3.482907 0.979165 0.000000 4.132636 2.937770 2.084951 3.036841 3.062098 3.625025 3.699465 3.572318 3.132808 0.967224 1.530980 0.000000 1.693564 4.582609 5.066298 6.788869 6.054546 5.292379 7.541647 2.640099 3.335810 5.906581 6.296362 5.343334 0.000000 2.040325 5.002778 5.360845 6.626748 5.826511 5.732409 7.292697 2.782595 3.643737 5.985905 6.283046 5.328780 0.968724 0.000000 2.360360 4.904418 5.324967 7.301818 6.629571 5.687612 8.060126 3.304400 3.840929 6.091664 6.601476 5.482633 0.962581 1.548056 0.000000 2.104865 3.442203 3.439321 3.741661 2.931140 4.088311 4.384967 1.539894 2.192506 3.695816 3.678280 3.138348 3.234397 2.907995 3.820881 0.000000 3.193173 3.763562 3.662640 2.784331 1.841814 4.151120 3.322480 2.356870 2.761748 3.754125 3.374193 3.423174 4.483883 4.143530 5.157940 1.394554 0.000000 2.778963 3.421295 3.096550 3.699124 3.135553 4.227225 4.315242 2.383653 2.611173 2.893023 3.089976 2.092827 3.728608 3.464446 3.999950 1.398513 2.300904 0.000000 2.411591 4.656955 4.754430 4.956155 4.072866 5.315330 5.476555 2.337664 3.262539 5.003901 5.010032 4.337034 2.804876 2.119280 3.439389 1.388173 2.320638 2.304993 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8702,.8269,-.5349;.8278,2.2403,-.7011;1.4845,1.917,-.0183;3.0587,-1.0252,-.4801;2.1577,-1.3534,-.6359;1.3238,2.4594,-1.4958;3.6101,-1.7995,-.3365;-.978,.4747,-.7899;-.2577,1.2093,-.7958;2.344,1.0945,1.127;2.7955,.3664,.6528;1.6476,.6462,1.6264;-3.4573,.8032,.0557;-3.4589,-.13,.3157;-3.7367,1.3039,.8289;-.6408,-.7867,.0265;.322,-1.4891,-.6977;-.1378,-.3855,1.2682;-1.8347,-1.4824,.1591; 1.5224987 0.7456867 0.6087506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001509151 -707.068001509 1 7.049448362420e+02 -2.802722202260e+03 8.285992785058e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35.700S Fri Apr 21 22:35:13 2023 -24.65874 -24.65465 -24.65325 -19.18703 -19.17243 -19.15310 -19.14319 -19.13008 -6.87955 -1.21523 -1.17385 -1.16890 -1.08688 -1.06017 -1.04322 -1.03360 -1.01548 -0.61676 -0.60324 -0.58015 -0.56573 -0.56127 -0.54606 -0.53133 -0.51785 -0.50928 -0.45842 -0.44050 -0.43150 -0.42803 -0.42248 -0.41627 -0.40608 -0.40209 -0.38750 -0.38115 -0.37707 -0.36315 -0.35456 -0.33628 -0.32592 -0.02002 -0.00240 0.02175 0.03783 0.05009 0.07142 0.08554 0.09029 0.11001 0.12113 0.12517 0.12959 0.14318 0.14859 0.15213 0.15950 0.16527 0.17029 0.17656 0.18159 0.18599 0.20196 0.21120 0.22181 0.22557 0.23602 0.24247 0.25434 0.26057 0.26469 0.27191 0.28021 0.28566 0.29798 0.30218 0.30878 0.32353 0.32825 0.33768 0.34306 0.36502 0.37443 0.38378 0.39564 0.40589 0.42306 0.44610 0.46182 0.47431 0.47801 0.49226 0.49936 0.50919 0.52537 0.55233 0.56235 0.56728 0.57989 0.58893 0.60742 0.62671 0.64231 0.66240 0.74981 0.89395 0.90908 0.93006 0.95358 0.96733 0.97612 0.97999 0.98834 1.00169 1.00379 1.01716 1.03152 1.06588 1.07892 1.08316 1.09548 1.13797 1.20472 1.23468 1.23859 1.25548 1.26889 1.29523 1.30448 1.32269 1.33772 1.34543 1.35584 1.37368 1.37848 1.38022 1.38371 1.40018 1.42040 1.43527 1.44004 1.44534 1.45928 1.47898 1.49632 1.52011 1.54613 1.56845 1.57348 1.60369 1.60817 1.67382 1.68713 1.70321 1.71994 1.77142 1.80053 1.86296 1.94691 1.95570 1.97707 2.01538 2.02077 2.04178 2.07226 2.08017 2.09337 2.19351 2.20905 2.25889 2.26704 2.30388 2.36051 2.37359 2.39748 2.46009 2.48001 2.53072 2.58778 2.65595 2.66347 2.70342 2.74573 2.76649 2.81681 3.06918 3.07613 3.10609 3.11195 3.13116 3.13418 3.17093 3.20183 3.22517 3.25491 3.27750 3.28432 3.30351 3.33218 3.41439 3.61713 3.65488 3.68744 3.70930 3.75369 3.77684 3.78513 3.79563 3.81040 3.81501 3.83047 3.84851 3.85598 3.87642 3.89076 3.90858 3.91515 3.96169 3.97350 4.07431 4.24468 4.26155 4.36734 4.63808 4.65482 4.94683 4.95413 4.97332 5.00469 5.05142 5.31929 5.32988 5.37121 5.40768 5.44986 5.58501 5.61939 5.64116 5.64688 5.74373 6.29546 6.30451 6.35338 6.38964 6.40811 6.43597 6.46324 6.59679 6.65968 14.53545 49.83373 49.85779 49.87248 49.91292 49.93825 66.81938 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491203 -0.700722 0.409421 -0.623457 0.308570 0.283909 0.288566 -0.847190 0.555958 -0.599357 0.364968 0.270987 -0.562118 0.289648 0.282452 0.882754 -0.377965 -0.341130 -0.376499 -0.00000 -0.6142 1.1694 -0.0511 1.3219 -44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298 6.2941 -2.7811 -3.5130 -9.9903 -8.7369 -3.1298 -20.4010 -10.7289 -1.4731 13.7819 -17.4692 20.0814 -6.0980 7.6685 -8.3969 -17.9951 -1175.7517 -552.0035 -218.5728 -121.9757 -118.8991 -47.7216 -19.4589 -17.3481 -15.0780 -241.9250 -260.2315 -112.0104 5.5602 -40.2987 -0.5718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680015 RMSD=3.576e-09 Dipole=0.42114,0.2975951,0.0674616 Quadrupole=7.6112696,-9.0712436,1.459974,4.5252346,-5.0131423,1.577921 PG=C01 [X(B1F3H10O5)] 0 2.0337068764 -0.0896574389 0.2077972535 0 0.3055399791 2.0697130309 1.4943706694 0 -0.5202356755 2.2784031817 0.968673557 0 -3.1506125526 0.1773791528 1.0906772354 0 -2.4778835508 -0.4950269162 0.8929793866 0 0.0840691083 2.1616939872 2.4260444533 0 -4.0035706225 -0.2307237044 0.9171323889 0 1.1272958851 -0.1495434532 0.6079208882 0 0.8192387855 0.7471152987 1.0074865171 0 -1.8165527583 2.2978365254 -0.0542250973 0 -2.4682484485 1.673760629 0.3260209527 0 -1.4759330788 1.8301175501 -0.8292986169 0 3.3360030963 -0.492692534 -0.797064377 0 2.8831350587 -1.2020763086 -1.2767640704 0 3.6898899126 0.1060168193 -1.4625519577 0 0.1460312067 -0.8175644369 -0.372967165 0 -0.9082884174 -1.3174780983 0.3907587306 0 -0.305291204 0.1530276907 -1.2730219644 0 0.8706591711 -1.8125405215 -1.0148082384 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF25 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1280783520 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0179923494 0.000000 3.050363 0.000000 3.565006 1.000907 0.000000 5.265734 3.960920 3.368690 0.000000 4.581293 3.832363 3.395590 0.971483 0.000000 3.713528 0.962043 1.582004 4.022919 3.996505 0.000000 6.080442 4.918704 4.293250 0.961355 1.548600 4.970843 0.000000 0.992606 2.527088 2.956252 4.317457 3.632896 3.120211 5.140816 0.000000 1.677684 1.500069 2.034832 4.011389 3.525201 2.133967 4.921770 1.028858 0.000000 4.537982 2.636943 1.651405 2.754425 3.022357 3.127720 3.481408 3.885145 3.237185 0.000000 4.836447 3.035741 2.138539 1.813692 2.241690 3.341033 2.516682 4.041268 3.482907 0.979165 0.000000 4.132636 2.937770 2.084951 3.036841 3.062098 3.625025 3.699465 3.572318 3.132808 0.967224 1.530980 0.000000 1.693564 4.582609 5.066298 6.788869 6.054546 5.292379 7.541647 2.640099 3.335810 5.906581 6.296362 5.343334 0.000000 2.040325 5.002778 5.360845 6.626748 5.826511 5.732409 7.292697 2.782595 3.643737 5.985905 6.283046 5.328780 0.968724 0.000000 2.360360 4.904418 5.324967 7.301818 6.629571 5.687612 8.060126 3.304400 3.840929 6.091664 6.601476 5.482633 0.962581 1.548056 0.000000 2.104865 3.442203 3.439321 3.741661 2.931140 4.088311 4.384967 1.539894 2.192506 3.695816 3.678280 3.138348 3.234397 2.907995 3.820881 0.000000 3.193173 3.763562 3.662640 2.784331 1.841814 4.151120 3.322480 2.356870 2.761748 3.754125 3.374193 3.423174 4.483883 4.143530 5.157940 1.394554 0.000000 2.778963 3.421295 3.096550 3.699124 3.135553 4.227225 4.315242 2.383653 2.611173 2.893023 3.089976 2.092827 3.728608 3.464446 3.999950 1.398513 2.300904 0.000000 2.411591 4.656955 4.754430 4.956155 4.072866 5.315330 5.476555 2.337664 3.262539 5.003901 5.010032 4.337034 2.804876 2.119280 3.439389 1.388173 2.320638 2.304993 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8702,.8269,-.5349;.8278,2.2403,-.7011;1.4845,1.917,-.0183;3.0587,-1.0252,-.4801;2.1577,-1.3534,-.6359;1.3238,2.4594,-1.4958;3.6101,-1.7995,-.3365;-.978,.4747,-.7899;-.2577,1.2093,-.7958;2.344,1.0945,1.127;2.7955,.3664,.6528;1.6476,.6462,1.6264;-3.4573,.8032,.0557;-3.4589,-.13,.3157;-3.7367,1.3039,.8289;-.6408,-.7867,.0265;.322,-1.4891,-.6977;-.1378,-.3855,1.2682;-1.8347,-1.4824,.1591; 1.5224987 0.7456867 0.6087506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001509151 -707.068001509 1 7.049448362420e+02 -2.802722202260e+03 8.285992785058e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6075 162.98 0.0378 0.000 41 42 0.64388 41 43 0.27032 -706.788429447 2 Singlet-A 7.8374 158.20 0.0384 0.000 40 42 0.48876 40 43 0.47469 40 44 -0.14055 3 Singlet-A 8.0925 153.21 0.0242 0.000 38 42 0.10710 41 42 -0.26783 41 43 0.62573 4 Singlet-A 8.1378 152.36 0.0672 0.000 38 42 0.52006 38 43 -0.19425 39 42 0.37001 41 43 -0.13609 5 Singlet-A 8.2591 150.12 0.0267 0.000 38 42 0.25400 39 42 -0.29270 39 43 -0.16736 39 44 -0.10071 40 42 0.38181 40 43 -0.34118 40 44 0.14540 41 44 0.10319 6 Singlet-A 8.2688 149.94 0.0192 0.000 38 42 -0.25573 39 42 0.40129 39 43 0.19970 39 44 0.13372 40 42 0.32582 40 43 -0.28227 40 44 0.10971 7 Singlet-A 8.6552 143.25 0.0117 0.000 37 42 0.12187 38 42 -0.11110 39 42 0.20695 39 43 -0.18537 41 44 0.60749 8 Singlet-A 8.7958 140.96 0.0026 0.000 36 42 0.10662 37 42 0.43492 38 42 -0.17362 39 42 0.11063 39 43 -0.38642 39 44 -0.11786 41 44 -0.28471 9 Singlet-A 8.8565 139.99 0.0197 0.000 37 42 0.47391 38 43 -0.16007 39 42 -0.18795 39 43 0.40996 39 44 0.10215 41 44 0.10836 10 Singlet-A 8.9071 139.20 0.0035 0.000 40 43 0.25268 40 44 0.61948 40 46 0.12106 11 Singlet-A 9.0009 137.75 0.0028 0.000 36 42 0.65507 37 42 -0.16219 38 43 -0.14248 12 Singlet-A 9.0972 136.29 0.0108 0.000 41 45 0.64560 41 46 0.17126 13 Singlet-A 9.1726 135.17 0.0019 0.000 35 42 0.16840 36 42 0.18876 37 42 0.13957 37 43 -0.10298 38 42 0.15619 38 43 0.59182 14 Singlet-A 9.2558 133.95 0.0194 0.000 35 42 0.60167 35 43 0.21085 38 43 -0.16775 15 Singlet-A 9.3652 132.39 0.0017 0.000 37 43 -0.11582 39 43 -0.23684 39 44 0.61306 16 Singlet-A 9.4659 130.98 0.0046 0.000 37 43 0.67122 39 44 0.12347 17 Singlet-A 9.5070 130.41 0.0227 0.000 33 42 -0.10239 34 42 -0.21967 35 42 -0.10422 35 43 0.16045 40 45 0.59698 40 46 0.13193 18 Singlet-A 9.5476 129.86 0.0118 0.000 33 42 -0.16984 36 43 0.66176 19 Singlet-A 9.5604 129.69 0.0223 0.000 34 42 0.53619 35 43 -0.30623 40 45 0.28674 20 Singlet-A 9.6307 128.74 0.0015 0.000 40 46 0.12669 41 45 -0.17979 41 46 0.64777 PT2046.300S Fri Apr 21 22:39:30 2023 -24.65874 -24.65465 -24.65325 -19.18703 -19.17243 -19.15310 -19.14319 -19.13008 -6.87955 -1.21523 -1.17385 -1.16890 -1.08688 -1.06017 -1.04322 -1.03360 -1.01548 -0.61676 -0.60324 -0.58015 -0.56573 -0.56127 -0.54606 -0.53133 -0.51785 -0.50928 -0.45842 -0.44050 -0.43150 -0.42803 -0.42248 -0.41627 -0.40608 -0.40209 -0.38750 -0.38115 -0.37707 -0.36315 -0.35456 -0.33628 -0.32592 -0.02002 -0.00240 0.02175 0.03783 0.05009 0.07142 0.08554 0.09029 0.11001 0.12113 0.12517 0.12959 0.14318 0.14859 0.15213 0.15950 0.16527 0.17029 0.17656 0.18159 0.18599 0.20196 0.21120 0.22181 0.22557 0.23602 0.24247 0.25434 0.26057 0.26469 0.27191 0.28021 0.28566 0.29798 0.30218 0.30878 0.32353 0.32825 0.33768 0.34306 0.36502 0.37443 0.38378 0.39564 0.40589 0.42306 0.44610 0.46182 0.47431 0.47801 0.49226 0.49936 0.50919 0.52537 0.55233 0.56235 0.56728 0.57989 0.58893 0.60742 0.62671 0.64231 0.66240 0.74981 0.89395 0.90908 0.93006 0.95358 0.96733 0.97612 0.97999 0.98834 1.00169 1.00379 1.01716 1.03152 1.06588 1.07892 1.08316 1.09548 1.13797 1.20472 1.23468 1.23859 1.25548 1.26889 1.29523 1.30448 1.32269 1.33772 1.34543 1.35584 1.37368 1.37848 1.38022 1.38371 1.40018 1.42040 1.43527 1.44004 1.44534 1.45928 1.47898 1.49632 1.52011 1.54613 1.56845 1.57348 1.60369 1.60817 1.67382 1.68713 1.70321 1.71994 1.77142 1.80053 1.86296 1.94691 1.95570 1.97707 2.01538 2.02077 2.04178 2.07226 2.08017 2.09337 2.19351 2.20905 2.25889 2.26704 2.30388 2.36051 2.37359 2.39748 2.46009 2.48001 2.53072 2.58778 2.65595 2.66347 2.70342 2.74573 2.76649 2.81681 3.06918 3.07613 3.10609 3.11195 3.13116 3.13418 3.17093 3.20183 3.22517 3.25491 3.27750 3.28432 3.30351 3.33218 3.41439 3.61713 3.65488 3.68744 3.70930 3.75369 3.77684 3.78513 3.79563 3.81040 3.81501 3.83047 3.84851 3.85598 3.87642 3.89076 3.90858 3.91515 3.96169 3.97350 4.07431 4.24468 4.26155 4.36734 4.63808 4.65482 4.94683 4.95413 4.97332 5.00469 5.05142 5.31929 5.32988 5.37121 5.40768 5.44986 5.58501 5.61939 5.64116 5.64688 5.74373 6.29546 6.30451 6.35338 6.38964 6.40811 6.43597 6.46324 6.59679 6.65968 14.53545 49.83373 49.85779 49.87248 49.91292 49.93825 66.81938 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491203 -0.700722 0.409421 -0.623457 0.308570 0.283909 0.288566 -0.847190 0.555958 -0.599357 0.364968 0.270987 -0.562118 0.289648 0.282452 0.882754 -0.377965 -0.341130 -0.376499 -0.00000 -0.6142 1.1694 -0.0511 1.3219 -44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298 6.2941 -2.7811 -3.5130 -9.9903 -8.7369 -3.1298 -20.4010 -10.7289 -1.4731 13.7819 -17.4692 20.0814 -6.0980 7.6685 -8.3969 -17.9951 -1175.7517 -552.0035 -218.5728 -121.9757 -118.8991 -47.7216 -19.4589 -17.3481 -15.0780 -241.9250 -260.2315 -112.0104 5.5602 -40.2987 -0.5718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680015 RMSD=3.576e-09 PG=C01 [X(B1F3H10O5)] 0 2.0337068764 -0.0896574389 0.2077972535 0 0.3055399791 2.0697130309 1.4943706694 0 -0.5202356755 2.2784031817 0.968673557 0 -3.1506125526 0.1773791528 1.0906772354 0 -2.4778835508 -0.4950269162 0.8929793866 0 0.0840691083 2.1616939872 2.4260444533 0 -4.0035706225 -0.2307237044 0.9171323889 0 1.1272958851 -0.1495434532 0.6079208882 0 0.8192387855 0.7471152987 1.0074865171 0 -1.8165527583 2.2978365254 -0.0542250973 0 -2.4682484485 1.673760629 0.3260209527 0 -1.4759330788 1.8301175501 -0.8292986169 0 3.3360030963 -0.492692534 -0.797064377 0 2.8831350587 -1.2020763086 -1.2767640704 0 3.6898899126 0.1060168193 -1.4625519577 0 0.1460312067 -0.8175644369 -0.372967165 0 -0.9082884174 -1.3174780983 0.3907587306 0 -0.305291204 0.1530276907 -1.2730219644 0 0.8706591711 -1.8125405215 -1.0148082384 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0337,-.0897,.2078;.3055,2.0697,1.4944;-.5202,2.2784,.9687;-3.1506,.1774,1.0907;-2.4779,-.495,.893;.0841,2.1617,2.426;-4.0036,-.2307,.9171;1.1273,-.1495,.6079;.8192,.7471,1.0075;-1.8166,2.2978,-.0542;-2.4682,1.6738,.326;-1.4759,1.8301,-.8293;3.336,-.4927,-.7971;2.8831,-1.2021,-1.2768;3.6899,.106,-1.4626;.146,-.8176,-.373;-.9083,-1.3175,.3908;-.3053,.153,-1.273;.8707,-1.8125,-1.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF25 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 562.1280783520 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0179923494 0.000000 3.050363 0.000000 3.565006 1.000907 0.000000 5.265734 3.960920 3.368690 0.000000 4.581293 3.832363 3.395590 0.971483 0.000000 3.713528 0.962043 1.582004 4.022919 3.996505 0.000000 6.080442 4.918704 4.293250 0.961355 1.548600 4.970843 0.000000 0.992606 2.527088 2.956252 4.317457 3.632896 3.120211 5.140816 0.000000 1.677684 1.500069 2.034832 4.011389 3.525201 2.133967 4.921770 1.028858 0.000000 4.537982 2.636943 1.651405 2.754425 3.022357 3.127720 3.481408 3.885145 3.237185 0.000000 4.836447 3.035741 2.138539 1.813692 2.241690 3.341033 2.516682 4.041268 3.482907 0.979165 0.000000 4.132636 2.937770 2.084951 3.036841 3.062098 3.625025 3.699465 3.572318 3.132808 0.967224 1.530980 0.000000 1.693564 4.582609 5.066298 6.788869 6.054546 5.292379 7.541647 2.640099 3.335810 5.906581 6.296362 5.343334 0.000000 2.040325 5.002778 5.360845 6.626748 5.826511 5.732409 7.292697 2.782595 3.643737 5.985905 6.283046 5.328780 0.968724 0.000000 2.360360 4.904418 5.324967 7.301818 6.629571 5.687612 8.060126 3.304400 3.840929 6.091664 6.601476 5.482633 0.962581 1.548056 0.000000 2.104865 3.442203 3.439321 3.741661 2.931140 4.088311 4.384967 1.539894 2.192506 3.695816 3.678280 3.138348 3.234397 2.907995 3.820881 0.000000 3.193173 3.763562 3.662640 2.784331 1.841814 4.151120 3.322480 2.356870 2.761748 3.754125 3.374193 3.423174 4.483883 4.143530 5.157940 1.394554 0.000000 2.778963 3.421295 3.096550 3.699124 3.135553 4.227225 4.315242 2.383653 2.611173 2.893023 3.089976 2.092827 3.728608 3.464446 3.999950 1.398513 2.300904 0.000000 2.411591 4.656955 4.754430 4.956155 4.072866 5.315330 5.476555 2.337664 3.262539 5.003901 5.010032 4.337034 2.804876 2.119280 3.439389 1.388173 2.320638 2.304993 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8702,.8269,-.5349;.8278,2.2403,-.7011;1.4845,1.917,-.0183;3.0587,-1.0252,-.4801;2.1577,-1.3534,-.6359;1.3238,2.4594,-1.4958;3.6101,-1.7995,-.3365;-.978,.4747,-.7899;-.2577,1.2093,-.7958;2.344,1.0945,1.127;2.7955,.3664,.6528;1.6476,.6462,1.6264;-3.4573,.8032,.0557;-3.4589,-.13,.3157;-3.7367,1.3039,.8289;-.6408,-.7867,.0265;.322,-1.4891,-.6977;-.1378,-.3855,1.2682;-1.8347,-1.4824,.1591; 1.5224987 0.7456867 0.6087506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.36D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071966866408 -707.107514105946 -0.035547239538 -707.107708320999 -0.000194215053 -707.107978422989 -0.000270101989 -707.107995174446 -0.000016751457 -707.107996215477 -0.000001041031 -707.107996287377 -0.000000071900 -707.107996298239 -0.000000010862 -707.107996298327 -0.000000000088 -707.107996298412 -0.000000000085 -707.107996298 10 7.048262415826e+02 -2.802909625037e+03 8.288653011530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT962.900S Fri Apr 21 22:41:30 2023 -24.65575 -24.65187 -24.64939 -19.18373 -19.17109 -19.15187 -19.14129 -19.12915 -6.86757 -1.20995 -1.16944 -1.16403 -1.08315 -1.05724 -1.04065 -1.03043 -1.01292 -0.61297 -0.59853 -0.57712 -0.56324 -0.55774 -0.54237 -0.52816 -0.51345 -0.50524 -0.45677 -0.43979 -0.42884 -0.42537 -0.42149 -0.41464 -0.40435 -0.40017 -0.38679 -0.37923 -0.37550 -0.36225 -0.35379 -0.33506 -0.32562 -0.01951 -0.00198 0.02095 0.03720 0.04925 0.07020 0.08444 0.08990 0.10753 0.11756 0.12316 0.12806 0.14260 0.14715 0.14955 0.15437 0.16398 0.16959 0.17454 0.17888 0.18193 0.19956 0.20503 0.21684 0.22053 0.22973 0.23903 0.24542 0.25164 0.25726 0.26422 0.27505 0.27809 0.29302 0.29431 0.29846 0.31277 0.31583 0.32357 0.33391 0.35256 0.36466 0.36995 0.37824 0.39447 0.40204 0.41530 0.42333 0.43475 0.44907 0.45787 0.46501 0.47100 0.48071 0.49297 0.50439 0.51621 0.52719 0.53750 0.54478 0.55501 0.56773 0.59563 0.60068 0.61879 0.62668 0.64097 0.64781 0.65078 0.67361 0.68683 0.69360 0.72381 0.73995 0.75176 0.77251 0.77434 0.78252 0.79464 0.82655 0.83706 0.84144 0.85580 0.86224 0.89392 0.89931 0.90332 0.91224 0.92614 0.93897 0.95781 0.96746 0.98121 0.99039 1.00488 1.01703 1.02189 1.02880 1.04005 1.05929 1.06906 1.08265 1.08971 1.09871 1.10556 1.11565 1.12305 1.13604 1.15350 1.16078 1.17797 1.19683 1.19999 1.21092 1.22198 1.22746 1.24588 1.25149 1.26677 1.28338 1.29907 1.30321 1.31094 1.31580 1.33354 1.34493 1.35640 1.36642 1.37983 1.38524 1.40387 1.41432 1.42265 1.43075 1.43970 1.46112 1.47580 1.48011 1.49650 1.51453 1.52451 1.53992 1.55402 1.57238 1.57623 1.58839 1.60047 1.62972 1.64298 1.65883 1.67327 1.68482 1.70007 1.71759 1.72931 1.76760 1.77722 1.81236 1.83628 1.86955 1.87626 1.90162 1.92244 1.94819 2.00446 2.02789 2.06211 2.09972 2.13724 2.17580 2.23570 2.24231 2.27460 2.30399 2.35008 2.35468 2.51024 2.54997 2.59187 2.61106 2.66888 2.71376 2.71582 2.72622 2.73272 2.76392 2.76681 2.78499 2.82538 2.86652 2.91626 2.97222 2.99441 3.05544 3.09315 3.12368 3.15232 3.18011 3.22007 3.24778 3.28760 3.29827 3.31267 3.32427 3.34128 3.34784 3.36143 3.37620 3.39288 3.41746 3.43496 3.44707 3.45685 3.48057 3.49084 3.50987 3.55440 3.56324 3.62888 3.65008 3.66120 3.73289 3.74915 3.82161 3.85862 3.93058 3.98704 4.00743 4.00967 4.07130 4.09117 4.11631 4.13183 4.17289 4.21914 4.23494 4.25252 4.26901 4.32031 4.34371 4.39990 4.55167 4.61034 4.61937 4.62832 4.65541 4.66369 4.67276 4.69025 4.69882 4.71756 4.72994 4.74072 4.75963 4.76323 4.78353 4.80189 4.81579 4.83909 4.84663 4.90072 4.93619 4.95348 4.96330 4.98510 5.01741 5.02969 5.04162 5.05539 5.07235 5.09824 5.10343 5.12237 5.13949 5.14528 5.16501 5.18977 5.21763 5.22408 5.24214 5.26123 5.26978 5.28801 5.30889 5.33739 5.36017 5.38161 5.39155 5.41171 5.44092 5.45156 5.46155 5.47294 5.50858 5.52878 5.54305 5.57011 5.58199 5.59528 5.62545 5.64644 5.67830 5.71972 5.72881 5.74156 5.77581 5.77828 5.80363 5.86085 5.89306 6.07579 6.39699 6.43704 6.47881 6.52497 6.54335 6.55264 6.63929 6.64352 6.64741 6.65070 6.67070 6.70760 6.71773 6.74420 6.77174 6.77957 6.87345 6.89409 6.90498 6.92133 6.92668 6.97569 6.99149 6.99606 7.00430 7.03992 7.05079 7.06305 7.10151 7.15167 7.17014 7.23836 7.32542 7.34728 7.44149 7.45308 7.48200 7.63390 8.00673 8.02839 14.32458 14.34222 14.36138 14.37534 14.38388 14.39806 14.41126 14.41941 14.42562 14.43373 14.43464 14.44921 14.46061 14.47025 14.57180 14.63850 14.65258 14.65699 14.68181 14.78062 14.93686 15.00705 15.03546 15.07142 15.08301 15.99814 19.33516 19.33863 19.35805 19.36689 19.38277 19.38781 19.40051 19.42353 19.43871 19.45782 19.49201 19.56301 19.59594 19.61442 19.62586 49.96373 49.99176 50.00650 50.04224 50.08119 66.98215 67.06963 67.07511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.474779 -0.721670 0.468691 -0.630767 0.367715 0.234627 0.243038 -1.031998 0.643764 -0.634964 0.372901 0.279293 -0.542436 0.308248 0.229670 1.159137 -0.382250 -0.406252 -0.431526 -0.00000 -0.6043 1.3234 -0.1370 1.4612 -43.9427 -52.9187 -53.8896 -9.5458 -8.1928 -2.9824 6.3076 -2.6684 -3.6392 -9.5458 -8.1928 -2.9824 -18.6339 -9.5592 -1.4181 12.9052 -15.4791 18.5202 -5.8746 7.6943 -7.9435 -17.0406 -1165.9755 -547.2778 -217.7735 -119.5462 -112.0362 -45.2530 -18.7467 -16.5378 -14.5623 -240.9923 -258.7404 -111.5312 5.6386 -38.1088 0.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1079963 RMSD=2.522e-09 Dipole=0.4497109,0.3390751,0.1152845 Quadrupole=7.4661276,-8.635492,1.1693644,4.2177781,-4.7885737,1.5653983 PG=C01 [X(B1F3H10O5)] 0 2.0337068764 -0.0896574389 0.2077972535 0 0.3055399791 2.0697130309 1.4943706694 0 -0.5202356755 2.2784031817 0.968673557 0 -3.1506125526 0.1773791528 1.0906772354 0 -2.4778835508 -0.4950269162 0.8929793866 0 0.0840691083 2.1616939872 2.4260444533 0 -4.0035706225 -0.2307237044 0.9171323889 0 1.1272958851 -0.1495434532 0.6079208882 0 0.8192387855 0.7471152987 1.0074865171 0 -1.8165527583 2.2978365254 -0.0542250973 0 -2.4682484485 1.673760629 0.3260209527 0 -1.4759330788 1.8301175501 -0.8292986169 0 3.3360030963 -0.492692534 -0.797064377 0 2.8831350587 -1.2020763086 -1.2767640704 0 3.6898899126 0.1060168193 -1.4625519577 0 0.1460312067 -0.8175644369 -0.372967165 0 -0.9082884174 -1.3174780983 0.3907587306 0 -0.305291204 0.1530276907 -1.2730219644 0 0.8706591711 -1.8125405215 -1.0148082384