Gaussian 16 GINC-CIBELES2-018 LAMSABHI Optimization 8h2O-BF3/ CONF23 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:.5911,-1.2764,-.0853;1.9291,-1.4219,-.4657;.0075,-.2721,-.8637;-.1263,-2.4492,-.2167;.5738,-.8843,1.3648;.9457,.0564,1.5426;-.3616,-.966,1.8216;.3596,1.5708,-2.4199;-2.5226,-1.0209,-2.2334;-1.6995,-.9496,2.3671;-2.1246,-1.8096,2.3203;1.3983,1.4995,1.6347;.652,2.0049,1.25;-2.2177,-.3316,1.7681;2.12,1.5879,.9959;.7365,2.3802,-2.0654;1.6044,2.0981,-1.7308;-2.8378,-1.3663,-1.3961;-2.1059,-1.9026,-1.0734;-.6733,2.6397,.2056;-.2154,2.6053,-.6693;-.9517,3.5484,.3356;2.9919,1.1693,-.8127;3.931,1.2124,-1.0025;2.7537,.229,-.8102;-2.8225,.6132,.6219;-2.1518,1.2778,.404;-2.8967,.0286,-.1544; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084043/Gau-16864.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084043/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF23/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 8h2O-BF3/ CONF23 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 2 5 5 6 7 8 9 10 10 12 12 13 14 16 16 17 18 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 13 15 20 26 17 21 23 19 28 21 22 24 25 27 28 1.3986 1.3983 1.3811 1.5023 1.8772 1.0271 1.0441 1.5153 1.445 0.9606 0.959 0.9605 1.0045 0.9799 0.9679 1.8029 1.6039 0.972 1.7047 1.9054 0.9631 1.8684 0.9881 0.9592 0.9591 0.97 0.969 0.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 16 9 9 19 13 13 21 17 17 24 2 14 14 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 21 21 23 19 28 28 21 22 22 24 25 25 23 27 28 28 108.8241 112.5008 107.5006 109.8864 110.1865 107.9061 112.2456 113.7023 114.3416 108.6813 112.4103 105.0376 107.072 103.8742 105.6365 105.1732 103.4654 101.2088 104.7696 163.2445 104.0797 108.7645 102.5339 99.2078 117.9327 106.7071 126.5708 107.1549 106.5346 163.9166 107.6792 104.161 106.56 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 12 10 16 18 5 5 12 10 16 18 6 7 13 14 21 28 6 7 13 14 21 28 12 10 20 26 20 26 12 10 20 26 20 26 8 9 1 1 1 1 8 9 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2101 167.0065 169.4342 172.9357 170.94 177.5916 185.1867 186.2205 180.3499 174.948 189.3976 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 15 15 8 21 8 8 17 17 16 16 9 9 19 19 17 24 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 18 18 18 18 23 23 2 2 2 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 17 17 20 20 20 20 23 23 26 26 26 26 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 23 23 13 22 13 22 24 25 14 27 14 27 2 2 39.8472 161.8662 -79.4775 68.1576 -166.2123 -50.2924 75.3376 -170.2699 -44.6399 26.7542 58.6836 -56.6594 -175.6245 69.0325 70.8041 -38.4264 -55.0749 -164.3055 -37.2503 73.8598 -154.5031 -43.3931 -92.2212 153.9214 15.3613 -98.4961 -52.6298 53.0248 101.3241 -136.6739 -5.0759 116.9262 164.0413 37.1808 -136.9116 -26.0057 -28.0352 82.8707 -71.0005 151.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 963.0204686536 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= 1.78D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 83 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00120 0.00202 0.00418 0.00495 0.00581 0.00781 0.00887 0.00974 0.01136 0.01276 0.01414 0.01534 0.01632 0.01870 0.02158 0.02302 0.02859 0.03079 0.03432 0.03647 0.03841 0.03990 0.04413 0.04589 0.05157 0.05474 0.06027 0.06539 0.06955 0.07043 0.07460 0.07665 0.08273 0.08612 0.09164 0.09569 0.10168 0.10467 0.10826 0.11208 0.11776 0.12500 0.12752 0.14036 0.14719 0.16126 0.16446 0.18278 0.20390 0.21440 0.24488 0.27753 0.32549 0.34705 0.37693 0.38962 0.41980 0.44599 0.44807 0.48095 0.49245 0.50473 0.50988 0.52649 0.53150 0.53662 0.54381 0.54972 0.55499 0.55638 0.55749 0.56023 0.59028 0.62749 1.40138 1.64665 4.54468 -1.72871489e-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 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 2.65747 2.69189 2.62889 2.81957 3.38445 1.92266 2.01089 2.94515 2.67705 1.83200 1.81650 1.85188 1.86170 1.84747 1.83799 3.49557 3.36271 1.83743 3.21432 3.67702 1.83358 7.63141 1.87613 1.81821 1.81824 1.84280 1.84111 1.82614 1.89848 1.95395 1.88543 1.91542 1.91834 1.89194 2.25265 2.00066 2.00596 1.91750 1.86899 1.79501 1.86962 1.91609 1.88354 1.84661 1.81316 1.82122 1.92192 2.70819 1.86372 3.08777 1.32293 1.67034 2.21006 1.87684 2.24562 1.74691 1.87064 2.73564 2.01561 1.74719 1.81386 3.07479 3.15287 2.83029 2.75519 2.87292 3.23960 3.13338 3.24050 3.27958 3.21036 3.07414 4.85042 1.00369 3.12338 -1.07797 0.93501 -3.10179 -1.13402 1.11236 3.05570 -0.98110 -0.05647 0.77246 -1.18021 3.02515 1.07248 1.39471 -0.59540 -0.87103 -2.86115 -0.99696 0.86792 -2.87555 -1.01067 -1.43463 2.85189 0.50041 -1.49626 -0.78895 1.15271 1.40280 -2.60103 -0.48655 1.79280 2.99253 0.86713 0.81313 1.89958 -1.99078 -0.90433 -0.83648 3.07322 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00010 -0.00004 -0.00003 -0.00044 0.00003 0.00027 0.00010 -0.00046 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00002 -0.00011 0.00067 0.00001 0.00006 -0.00014 -0.00002 -0.00073 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00003 0.00008 -0.00002 -0.00008 0.00005 0.00041 -0.00013 0.00002 -0.00036 -0.00020 0.00037 0.00023 0.00049 -0.00008 0.00003 0.00008 0.00061 0.00005 0.00018 -0.00008 0.00075 -0.00009 -0.00023 -0.00043 0.00013 -0.00059 -0.00019 0.00006 0.00003 0.00035 -0.00108 -0.00032 0.00009 0.00002 -0.00006 -0.00055 -0.00012 0.00189 0.00007 -0.00009 -0.00039 -0.00023 0.00001 0.00007 0.00086 0.00082 0.00091 0.00007 -0.00056 0.00006 -0.00057 0.00011 -0.00053 -0.00247 0.00016 -0.00018 -0.00029 -0.00063 -0.00065 -0.00091 -0.00031 -0.00057 -0.00014 -0.00103 0.00004 -0.00085 0.00021 0.00034 0.00030 0.00044 -0.00056 0.00020 0.00021 -0.00041 -0.00013 -0.00075 -0.00066 -0.00014 -0.00356 -0.00287 -0.00040 0.00028 0.00172 0.00251 0.00006 -0.00000 -0.00000 -0.00004 0.00040 0.00001 -0.00007 -0.00003 0.00009 0.00000 0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00020 -0.00027 -0.00000 -0.00015 0.00008 0.00003 0.00016 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00018 0.00006 0.00005 0.00010 -0.00017 -0.00020 -0.00004 -0.00028 0.00014 -0.00002 -0.00005 -0.00011 -0.00024 0.00039 -0.00003 0.00007 -0.00012 -0.00003 0.00010 -0.00003 -0.00004 -0.00004 -0.00002 0.00007 -0.00005 0.00024 -0.00000 0.00023 0.00002 0.00018 0.00014 0.00015 -0.00027 -0.00008 0.00009 0.00009 0.00004 0.00017 0.00004 0.00026 0.00026 0.00026 -0.00004 0.00021 -0.00005 0.00020 -0.00006 0.00019 -0.00045 -0.00018 0.00001 0.00000 0.00019 0.00003 0.00007 -0.00023 -0.00018 0.00007 0.00020 0.00030 0.00043 0.00007 0.00011 0.00016 0.00020 -0.00028 -0.00053 0.00020 0.00034 0.00034 0.00049 0.00014 0.00025 0.00001 -0.00013 0.00002 -0.00013 0.00039 0.00048 -0.00001 0.00010 -0.00004 -0.00007 -0.00004 0.00003 0.00020 0.00007 -0.00037 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00031 0.00039 0.00001 -0.00009 -0.00005 0.00001 -0.00058 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00004 0.00004 -0.00003 -0.00007 0.00007 0.00023 -0.00007 0.00007 -0.00026 -0.00037 0.00017 0.00019 0.00021 0.00006 0.00001 0.00004 0.00050 -0.00019 0.00056 -0.00011 0.00082 -0.00021 -0.00025 -0.00033 0.00010 -0.00064 -0.00022 0.00004 0.00009 0.00029 -0.00083 -0.00032 0.00032 0.00004 0.00012 -0.00040 0.00003 0.00162 -0.00000 -0.00000 -0.00030 -0.00019 0.00018 0.00011 0.00112 0.00108 0.00117 0.00003 -0.00035 0.00001 -0.00037 0.00004 -0.00034 -0.00293 -0.00002 -0.00017 -0.00029 -0.00045 -0.00062 -0.00084 -0.00054 -0.00075 -0.00006 -0.00083 0.00034 -0.00043 0.00027 0.00045 0.00046 0.00064 -0.00084 -0.00032 0.00041 -0.00007 0.00021 -0.00026 -0.00052 0.00011 -0.00354 -0.00300 -0.00038 0.00016 0.00211 0.00298 2.65746 2.69199 2.62885 2.81950 3.38441 1.92270 2.01109 2.94523 2.67668 1.83198 1.81652 1.85191 1.86170 1.84750 1.83798 3.49526 3.36311 1.83744 3.21422 3.67697 1.83359 7.63084 1.87613 1.81820 1.81824 1.84279 1.84112 1.82621 1.89851 1.95391 1.88547 1.91539 1.91826 1.89202 2.25288 2.00059 2.00603 1.91724 1.86862 1.79518 1.86981 1.91629 1.88359 1.84662 1.81320 1.82173 1.92173 2.70876 1.86361 3.08859 1.32272 1.67009 2.20972 1.87693 2.24498 1.74669 1.87068 2.73573 2.01590 1.74635 1.81354 3.07511 3.15290 2.83041 2.75478 2.87295 3.24122 3.13338 3.24050 3.27928 3.21017 3.07432 4.85053 1.00481 3.12446 -1.07680 0.93504 -3.10214 -1.13401 1.11199 3.05575 -0.98144 -0.05939 0.77244 -1.18038 3.02486 1.07203 1.39409 -0.59624 -0.87157 -2.86190 -0.99702 0.86709 -2.87521 -1.01110 -1.43435 2.85234 0.50087 -1.49562 -0.78979 1.15239 1.40321 -2.60110 -0.48634 1.79254 2.99202 0.86724 0.80959 1.89658 -1.99117 -0.90417 -0.83438 3.07620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.001610 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.403359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 7 8 9 10 10 12 12 13 14 16 16 17 18 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 13 15 20 26 17 21 23 19 28 21 22 24 25 27 28 1.4063 1.4245 1.3911 1.4921 1.791 1.0174 1.0641 1.5585 1.4166 0.9695 0.9613 0.98 0.9852 0.9776 0.9726 1.8498 1.7795 0.9723 1.7009 1.9458 0.9703 4.0384 0.9928 0.9622 0.9622 0.9752 0.9743 0.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 16 9 9 19 13 13 21 17 17 24 2 14 14 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 21 21 23 19 28 28 21 22 22 24 25 25 23 27 28 28 108.7749 111.9533 108.0269 109.7455 109.9127 108.4004 129.0672 114.6296 114.9328 109.8647 107.0851 102.8465 107.1213 109.7836 107.9187 105.8032 103.8865 104.3483 110.1177 155.168 106.7833 176.9161 75.7984 95.7034 126.6269 107.5349 128.6643 100.0905 107.1796 156.7407 115.4859 100.1064 103.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 12 10 16 18 5 5 12 10 16 6 7 13 14 21 28 6 7 13 14 21 12 10 20 26 20 26 12 10 20 26 20 8 9 1 1 1 1 8 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1727 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 180.6459 162.1635 157.8607 164.6061 185.6155 179.5296 185.667 187.9064 183.9403 176.1352 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 15 15 8 21 8 8 17 17 16 16 9 9 19 19 17 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 18 18 18 18 23 2 2 2 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 17 17 20 20 20 20 23 23 26 26 26 26 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 23 23 13 22 13 22 24 25 14 27 14 27 2 57.507 178.9566 -61.7633 53.5722 -177.7194 -64.9746 63.7337 175.0788 -56.2129 -3.2353 44.2585 -67.621 173.3281 61.4486 79.9111 -34.1141 -49.9065 -163.9318 -57.1216 49.7281 -164.7571 -57.9073 -82.198 163.4013 28.6716 -85.7291 -45.2035 66.0456 80.3747 -149.0279 -27.8773 102.7201 171.4595 49.6827 46.589 108.8382 -114.0636 -51.8144 -47.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0306321459 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:.5911,-1.2764,-.0853;1.9292,-1.4219,-.4657;.0075,-.2721,-.8637;-.1263,-2.4492,-.2167;.5738,-.8843,1.3648;.9457,.0564,1.5426;-.3616,-.966,1.8216;.3596,1.5708,-2.4199;-2.5226,-1.0209,-2.2334;-1.6995,-.9496,2.3671;-2.1246,-1.8096,2.3203;1.3983,1.4996,1.6347;.652,2.0049,1.25;-2.2177,-.3316,1.7681;2.12,1.5879,.9959;.7365,2.3802,-2.0654;1.6044,2.0981,-1.7307;-2.8378,-1.3663,-1.3961;-2.1059,-1.9026,-1.0734;-.6733,2.6397,.2056;-.2154,2.6053,-.6693;-.9517,3.5484,.3355;2.9919,1.1693,-.8127;3.931,1.2124,-1.0025;2.7537,.229,-.8102;-2.8225,.6132,.6218;-2.1518,1.2778,.404;-2.8967,.0286,-.1544; 0.000000 1.398649 0.000000 1.398284 2.274531 0.000000 1.381131 2.311334 2.275203 0.000000 1.502301 2.340268 2.379469 2.332447 0.000000 2.133593 2.680676 2.603579 3.243846 1.027051 0.000000 2.154124 3.269107 2.797942 2.531785 1.044147 1.682872 0.000000 3.689211 3.903684 2.437595 4.609871 4.516327 4.282313 4.994523 0.000000 3.791342 4.806573 2.972810 3.442250 4.748971 5.239006 4.595119 3.880556 0.000000 3.371663 4.627649 3.716308 3.376344 2.485324 2.947728 1.444973 5.788574 4.673994 0.000000 3.666913 4.934038 4.128867 3.292165 3.008383 3.676063 2.017078 6.329910 4.638532 0.960454 0.000000 3.363906 3.637125 3.363809 4.620060 2.536799 1.515256 3.034941 4.186111 6.057018 4.016384 4.881731 0.000000 3.543095 4.039546 3.172991 4.753529 2.892495 1.992079 3.190588 3.707038 5.600616 3.937825 4.837891 0.979934 0.000000 3.495299 4.834761 3.446940 3.577364 2.874079 3.195040 1.962205 5.272675 4.071833 1.004537 1.580523 4.055381 3.736649 0.000000 3.422075 3.351380 3.373495 4.776466 2.939145 2.005835 3.655446 3.842741 6.227929 4.786240 5.595867 0.967877 1.547111 4.805865 0.000000 4.160801 4.293879 3.001664 5.242647 4.738091 4.296671 5.245097 0.960609 4.713501 6.055473 6.706311 3.860595 3.337682 5.547710 3.451548 0.000000 3.888583 3.754498 2.986551 5.095648 4.420290 3.913699 5.086476 1.517354 5.197333 6.082461 6.751743 3.424448 3.130606 5.723071 2.821447 0.971985 0.000000 3.672057 4.857256 3.094585 3.149003 4.415232 4.997534 4.079907 4.460754 0.958964 3.953607 3.810120 5.945057 5.526820 3.386399 6.247327 5.221104 5.643320 0.000000 2.939772 4.108747 2.677483 2.225170 3.763311 4.471407 3.507244 4.467281 1.515451 3.593079 3.395008 5.584618 5.317223 3.248835 5.858660 5.235060 5.495807 0.963124 0.000000 4.125440 4.870369 3.175755 5.135650 3.913777 3.329009 3.963518 3.017051 4.771596 4.313751 5.135639 2.762941 1.802863 3.695323 3.087645 2.685598 3.038194 4.826873 4.931645 0.000000 4.007372 4.567185 2.892539 5.075544 4.115549 3.568983 4.356592 2.113113 4.573677 4.905089 5.663432 3.022440 2.190157 4.309975 3.043368 1.704658 2.166891 4.814462 4.904987 0.988110 0.000000 5.082876 5.800453 4.117528 6.079257 4.799464 4.153413 4.789109 3.636310 5.472194 4.991801 5.832910 3.377546 2.406335 4.325411 3.703363 3.159029 3.592562 5.541660 5.747243 0.959183 1.562475 0.000000 3.503452 2.822097 3.314676 4.813744 3.847860 3.312556 4.769139 3.110182 6.101192 6.050661 6.698359 2.939150 3.229309 6.004433 2.050970 2.849970 1.905443 6.384001 5.957528 4.078372 3.517041 4.746666 0.000000 4.264987 3.351904 4.197289 5.521488 4.612049 4.089723 5.580939 3.859078 6.939123 6.908780 7.539461 3.667676 4.056331 6.918563 2.722889 3.563480 2.593857 7.254102 6.793573 4.969567 4.386787 5.575675 0.959050 0.000000 2.732803 1.877235 2.792082 3.977359 3.274403 2.972214 4.249561 3.181725 5.605941 5.595984 6.144343 3.070630 3.437337 5.628158 2.347321 3.205042 2.379485 5.844094 5.313052 4.311354 3.805549 5.104994 0.970005 1.546025 0.000000 3.965256 5.282292 3.316516 4.165433 3.785379 3.918806 3.160537 4.505016 3.303370 2.597896 3.040011 4.430187 3.795197 1.603863 5.051572 4.796915 5.228476 2.826789 3.117173 2.983153 3.526026 3.492453 6.014544 6.971913 5.769935 0.000000 3.779770 4.969794 2.944735 4.286999 3.609218 3.518890 3.201361 3.790411 3.518071 3.003252 3.633877 3.763885 3.017548 2.110786 4.323739 3.956701 4.397576 3.271415 3.507121 2.019925 2.581465 2.569126 5.286759 6.243629 5.161181 0.969045 0.000000 3.724622 5.048771 3.004642 3.717348 3.896907 4.200586 3.364604 4.256135 2.358673 2.957702 3.177949 4.879742 4.297863 2.070519 5.377950 4.731012 5.198815 1.868419 2.280275 3.448366 3.754238 4.051181 6.034137 6.981324 5.691879 0.974599 1.557965 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:-.1638,-1.4603,-.1679;.951,-2.2878,-.3375;.0338,-.2824,-.8951;-1.3383,-2.0674,-.567;-.2783,-1.1515,1.2979;.4797,-.5578,1.6552;-1.1923,-.7325,1.5793;1.6044,1.1236,-2.1192;-2.1672,.4624,-2.7494;-2.4083,-.018,1.8936;-3.1961,-.5181,1.6661;1.5825,.4199,2.0073;1.3048,1.2535,1.5735;-2.3936,.7942,1.3026;2.3607,.1244,1.5135;2.2617,1.5997,-1.6053;2.7662,.8912,-1.1713;-2.7824,.3195,-2.0278;-2.5197,-.5313,-1.6609;.7513,2.5199,.4157;1.2964,2.2662,-.3685;.963,3.434,.6146;3.2457,-.6541,-.165;4.0871,-1.1137,-.1897;2.5611,-1.3227,-.3238;-2.1675,1.9411,.2046;-1.2216,2.1509,.1886;-2.3693,1.5034,-.6425; 0.6412603 0.4864692 0.4223863 -24.65364 -24.65069 -24.64939 -19.17186 -19.16362 -19.15436 -19.14913 -19.14729 -19.14700 -19.14649 -19.12762 -6.86775 -1.21333 -1.16891 -1.16517 -1.07070 -1.06304 -1.05086 -1.04317 -1.03978 -1.03517 -1.02798 -1.01312 -0.59687 -0.59037 -0.58482 -0.56968 -0.56188 -0.55847 -0.55720 -0.55615 -0.54322 -0.53791 -0.51604 -0.50513 -0.46003 -0.45276 -0.43988 -0.43403 -0.42963 -0.42313 -0.41718 -0.41256 -0.40521 -0.40348 -0.39145 -0.38749 -0.37872 -0.37277 -0.36565 -0.35226 -0.34477 -0.34425 -0.34191 -0.33891 -0.32350 -0.02652 -0.00583 0.01367 0.01528 0.04763 0.05221 0.05988 0.07044 0.07980 0.09602 0.10050 0.11144 0.11530 0.12940 0.13228 0.13546 0.13918 0.14239 0.14904 0.15256 0.16705 0.17001 0.17508 0.17617 0.18387 0.18513 0.19081 0.20213 0.20778 0.21062 0.21588 0.21992 0.22709 0.23172 0.23715 0.24495 0.24875 0.25248 0.25870 0.26163 0.26952 0.27347 0.28156 0.28530 0.28839 0.30073 0.30200 0.30575 0.30751 0.31891 0.33406 0.34384 0.35090 0.35714 0.36765 0.38457 0.38611 0.39704 0.40453 0.42450 0.43992 0.44525 0.45931 0.47347 0.47515 0.48719 0.49652 0.51061 0.52216 0.52519 0.54003 0.54242 0.54684 0.55796 0.57020 0.57500 0.58311 0.59748 0.60857 0.61274 0.62021 0.62891 0.63863 0.64391 0.65052 0.66016 0.68985 0.75294 0.91634 0.92513 0.93206 0.94330 0.94495 0.95487 0.97460 0.98905 0.99973 1.00646 1.00795 1.02078 1.02625 1.02843 1.03712 1.04496 1.05160 1.06042 1.06571 1.07078 1.08310 1.09350 1.10318 1.11941 1.14671 1.17667 1.19784 1.23362 1.24177 1.24621 1.25633 1.26034 1.28733 1.29993 1.30730 1.31459 1.32270 1.33939 1.34841 1.35701 1.36453 1.38008 1.38646 1.39575 1.40143 1.41338 1.43153 1.43879 1.44166 1.45384 1.47006 1.47820 1.49645 1.50344 1.53033 1.53864 1.55038 1.56097 1.56695 1.58119 1.59665 1.61059 1.61826 1.63056 1.64177 1.66496 1.69129 1.70559 1.71073 1.71429 1.73457 1.75466 1.76899 1.78869 1.81253 1.84221 1.86590 1.95596 1.99271 2.00216 2.01098 2.02490 2.03281 2.04326 2.07870 2.11941 2.12580 2.16313 2.18121 2.22526 2.24446 2.27250 2.29077 2.30211 2.32746 2.35719 2.38266 2.41306 2.42502 2.44259 2.46947 2.54545 2.56960 2.60342 2.62321 2.64726 2.65374 2.67216 2.69261 2.73895 2.74643 2.77262 2.78404 2.83840 2.86674 2.87940 3.04631 3.06396 3.08589 3.08942 3.09701 3.11282 3.11648 3.12316 3.13285 3.13661 3.15630 3.16211 3.17366 3.20596 3.24464 3.28622 3.28877 3.29621 3.30274 3.31150 3.32751 3.33063 3.34319 3.45205 3.60308 3.65354 3.66528 3.67725 3.70018 3.72692 3.74067 3.77366 3.80111 3.80569 3.81658 3.82206 3.83777 3.84403 3.86566 3.87723 3.87998 3.89278 3.89993 3.91278 3.92451 3.92751 3.93825 3.96080 3.98368 4.09459 4.25529 4.27949 4.40117 4.65431 4.66687 4.96434 4.98165 4.98559 5.00277 5.01283 5.02388 5.04108 5.10495 5.31946 5.35340 5.36512 5.39751 5.39950 5.43949 5.47714 5.57044 5.60806 5.62044 5.63947 5.66250 5.66873 5.68226 5.74429 5.81747 6.33095 6.35348 6.37714 6.42245 6.44633 6.47122 6.53934 6.61761 6.65390 14.57358 49.86585 49.87431 49.88317 49.89763 49.90736 49.92884 49.94104 49.96425 66.83217 66.84464 66.86170 1-A. 3.2930 1.1958 -1.3136 3.7416 -65.5865 -77.4652 -76.9862 0.9003 -0.9126 0.0170 7.7595 -4.1193 -3.6403 0.9003 -0.9126 0.0170 65.5559 38.0838 -47.8646 23.6434 -53.5351 19.3539 -7.4700 -4.4954 11.8730 15.6720 -1399.6915 -969.1148 -770.3583 -47.1194 -80.6360 49.8867 38.5707 20.7294 -8.0907 -464.5297 -464.6561 -303.9778 14.5609 27.6906 -12.0749 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; 0.000000 1.406272 0.000000 1.424489 2.301358 0.000000 1.391150 2.318546 2.302924 0.000000 1.492053 2.345736 2.388132 2.339212 0.000000 2.127602 2.589052 2.714239 3.252301 1.017430 0.000000 2.167300 3.307955 2.732316 2.630619 1.064117 1.703904 0.000000 3.016466 3.107960 1.957190 4.134374 3.730131 3.520517 4.226304 0.000000 4.445923 5.624172 4.922124 3.376603 4.486968 5.452311 3.886018 6.862245 0.000000 3.355243 4.634469 3.570444 3.494452 2.478388 2.976408 1.416634 5.073587 3.467936 0.000000 3.485076 4.831308 3.742491 3.233745 2.921594 3.637667 1.944971 5.456648 2.520272 0.979972 0.000000 3.437093 3.507367 3.664012 4.710687 2.574544 1.558508 3.106926 3.653958 6.959723 4.131712 4.944469 0.000000 3.782080 4.027408 3.644322 5.072990 3.033775 2.101464 3.356939 3.374140 7.177614 4.149638 5.005392 0.977640 0.000000 3.513956 4.813911 3.327493 3.827493 2.833589 3.159742 1.896845 4.622818 4.006779 0.985172 1.580934 4.106248 3.898716 0.000000 3.530518 3.229039 3.751691 4.869751 3.010635 2.075499 3.752799 3.415142 7.479254 4.907673 5.644696 0.972625 1.555536 4.872013 0.000000 3.784170 3.709056 2.850304 5.000821 4.281629 3.855473 4.803899 0.969451 7.726892 5.652523 6.149194 3.579601 3.185056 5.161721 3.230098 0.000000 3.740686 3.335393 3.142071 5.027039 4.199141 3.684235 4.896952 1.528957 7.981850 5.927004 6.451946 3.274654 3.097383 5.573302 2.692402 0.972326 0.000000 3.713306 4.988506 4.050804 2.801578 3.774906 4.711496 3.138708 5.968651 0.961251 2.732178 1.803404 6.187379 6.337868 3.162627 6.710774 6.821889 7.118714 0.000000 2.966836 4.156442 3.442575 1.888883 3.298512 4.284515 2.919121 5.395972 1.550515 2.968831 2.224192 5.802447 6.028630 3.392464 6.209245 6.281334 6.503708 0.970289 0.000000 4.487889 4.947453 3.733271 5.699649 4.115337 3.452656 4.186878 2.997385 7.584706 4.593784 5.372576 2.791143 1.849777 3.956996 3.119334 2.669889 3.106365 6.655630 6.441125 0.000000 4.200952 4.492654 3.317479 5.452006 4.145756 3.539198 4.396360 2.156462 7.671313 4.984025 5.664219 2.967229 2.184571 4.372628 3.013339 1.700942 2.230767 6.733054 6.397356 0.992806 0.000000 5.446419 5.862397 4.644118 6.654118 5.053607 4.352942 5.084721 3.717088 8.442861 5.379081 6.177123 3.513203 2.543827 4.690431 3.796389 3.226509 3.679786 7.511071 7.344573 0.962157 1.577025 0.000000 3.642578 2.714346 3.800345 4.911611 3.874238 3.287922 4.824483 3.048917 8.051532 6.115500 6.656927 2.840689 3.236836 6.063301 1.936959 2.857548 1.945795 7.307898 6.606055 4.205004 3.633584 4.855218 0.000000 4.435105 3.328691 4.681781 5.620833 4.690312 4.119579 5.679355 3.877896 8.826988 7.004699 7.532897 3.602604 4.054588 6.997194 2.649915 3.619161 2.655413 8.124480 7.383470 5.055335 4.473460 5.629036 0.962172 0.000000 2.891331 1.790976 3.270858 4.064437 3.325689 2.966619 4.336917 2.972566 7.290588 5.685226 6.116689 3.010081 3.520149 5.724627 2.281525 3.094455 2.324214 6.592623 5.832732 4.535121 3.975165 5.305799 0.975170 1.559169 0.000000 3.803011 4.950742 2.949804 4.418156 3.567044 3.617439 3.034255 3.609270 5.257824 2.716037 3.174144 4.146609 3.601046 1.779471 4.745324 4.040421 4.690187 4.320963 4.373275 2.862888 3.166742 3.498401 5.717247 6.678702 5.545177 0.000000 3.985257 4.939164 3.124095 4.854789 3.640598 3.416561 3.288114 3.307753 6.067181 3.222804 3.864130 3.579109 2.878740 2.368057 4.156628 3.520995 4.149835 5.128821 5.095400 1.916606 2.353500 2.532796 5.229288 6.176685 5.214121 0.974271 0.000000 3.165574 4.295886 2.123984 3.756848 3.295600 3.468673 2.952607 2.930224 4.998495 2.942399 3.232318 4.157933 3.718953 2.168838 4.603130 3.531715 4.193403 4.038369 3.915004 3.073622 3.074875 3.817302 5.271101 6.224257 5.005594 0.966353 1.528471 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:-.5729,-1.2255,-.1931;.3843,-2.2501,-.0849;-.1677,-.3263,-1.2209;-1.8396,-1.7251,-.4781;-.6323,-.5092,1.1144;.2654,-.1715,1.4541;-1.355,.27,1.1666;1.6802,.0217,-1.7638;-4.9551,-.483,-.0879;-2.2726,1.3487,1.1268;-3.0879,1.0174,.6957;1.6688,.36,1.8744;1.8653,1.1898,1.3962;-1.8462,1.9759,.498;2.3344,-.2826,1.5742;2.5809,.3336,-1.587;2.9689,-.3711,-1.0409;-4.1057,-.0873,-.3023;-3.4963,-.8179,-.4926;2.0577,2.4047,.0147;2.3644,1.7417,-.6577;2.666,3.1495,-.0142;2.9924,-1.6768,.4016;3.6436,-2.3618,.5818;2.1408,-2.124,.2411;-.7001,2.5354,-.7429;.2145,2.6735,-.437;-.6443,1.7423,-1.2922; 0.7349474 0.4585582 0.3628656 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= 1.52D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.29556089e+00 4.70480752e-01 -5.16827195e-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 0.001693711 -0.001934520 0.003774058 0.007024417 0.002243150 -0.001682526 -0.003343421 0.008455309 -0.005107395 -0.006289423 -0.005960796 -0.000285050 -0.000153446 0.001623535 0.002873905 -0.001279786 -0.003549551 -0.000940905 0.003458940 -0.000028509 -0.002445772 -0.001311586 -0.003870664 -0.001492059 0.000865223 0.000736134 -0.003774754 -0.000906063 0.000358819 0.001638407 -0.001736960 -0.001809302 0.001228716 0.000167851 0.000123339 0.001556645 -0.000942386 0.001405116 -0.000502311 -0.000719205 -0.000782109 0.000567408 0.002604561 0.001160410 -0.002311644 -0.000986861 0.002900654 0.000979584 0.003112223 -0.001118633 0.000588761 -0.003460648 0.002003775 0.003099015 0.005316687 -0.002983603 0.001625365 -0.001616986 -0.003905228 0.003289415 0.000552482 0.000722742 -0.002102865 -0.001344844 0.003405414 0.000155936 -0.003606154 0.003778934 0.002091297 0.003322485 0.000359814 -0.000753273 -0.001142603 -0.005978427 0.000032599 -0.001141722 0.000755067 0.001930432 0.002579587 0.003151452 -0.001406341 -0.000716073 -0.001262322 -0.002626648 0.008455309 0.002717657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.515236818514 -936.515238488709 -0.000001670195 -936.515238437227 0.000000051482 -936.515238541579 -0.000000104352 -936.515238541798 -0.000000000219 -936.515238541875 -0.000000000077 -936.515238541907 -0.000000000032 -936.515238542 7 9.336451354276e+02 -4.136887244636e+03 1.308678429526e+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) PT55253.900S Fri May 5 11:45:32 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 0.806062 -0.338780 -0.372319 -0.350294 -0.856519 0.513293 0.554933 0.245161 0.247264 -0.713556 0.280809 -0.656732 0.374812 0.437154 0.329502 -0.543110 0.351441 -0.527767 0.272824 -0.753884 0.408353 0.298432 -0.672299 0.318395 0.295778 -0.704318 0.362578 0.392787 -0.00000 -24.66496 -24.66295 -24.65941 -19.17142 -19.16947 -19.15541 -19.14508 -19.14472 -19.14173 -19.13648 -19.12910 -6.88249 -1.21992 -1.17844 -1.17437 -1.07250 -1.06115 -1.04831 -1.03858 -1.03253 -1.02830 -1.02338 -1.01344 -0.60846 -0.59329 -0.58793 -0.57281 -0.56633 -0.55716 -0.55391 -0.54994 -0.54333 -0.53365 -0.52084 -0.51306 -0.45858 -0.45256 -0.44197 -0.43841 -0.43458 -0.42542 -0.41800 -0.41394 -0.41022 -0.40529 -0.39190 -0.38851 -0.38791 -0.37628 -0.36479 -0.35137 -0.34440 -0.34242 -0.33698 -0.33548 -0.32239 -0.02103 0.00031 0.01099 0.03348 0.04684 0.04902 0.06841 0.07950 0.08603 0.09438 0.10280 0.10513 0.12633 0.12791 0.13223 0.13800 0.14457 0.14728 0.15429 0.15907 0.16422 0.16673 0.17747 0.18392 0.18664 0.19243 0.19789 0.20739 0.20973 0.21272 0.21746 0.22288 0.22511 0.22776 0.23894 0.24218 0.24938 0.25479 0.25667 0.26111 0.26991 0.27147 0.27515 0.27847 0.28553 0.28931 0.29612 0.30208 0.31024 0.31475 0.32454 0.33727 0.35035 0.35999 0.36873 0.38386 0.38782 0.40879 0.41470 0.42063 0.43053 0.43748 0.44971 0.46784 0.48571 0.49422 0.49968 0.51188 0.51684 0.52663 0.53058 0.53408 0.54524 0.54938 0.55659 0.57126 0.58267 0.59849 0.60892 0.61101 0.62166 0.63115 0.63662 0.65184 0.65997 0.68587 0.69012 0.77287 0.91557 0.92063 0.93970 0.95110 0.95729 0.96002 0.96439 0.97725 0.98626 0.99193 1.00339 1.00790 1.02049 1.03176 1.03405 1.03810 1.03994 1.05114 1.06955 1.07146 1.08805 1.09664 1.10106 1.11707 1.16075 1.17790 1.21275 1.23643 1.25000 1.25060 1.26240 1.27104 1.27958 1.29749 1.30693 1.31165 1.32346 1.33972 1.35451 1.35862 1.36683 1.38018 1.38323 1.38616 1.39284 1.41221 1.41838 1.43275 1.44371 1.45749 1.46555 1.47978 1.49340 1.49683 1.50886 1.52425 1.54513 1.55161 1.55871 1.56524 1.57368 1.57963 1.61689 1.63521 1.65628 1.66249 1.68226 1.70444 1.71706 1.73114 1.75092 1.75325 1.76491 1.79106 1.82664 1.83754 1.87568 1.96773 1.99394 2.00531 2.01280 2.02255 2.06486 2.09310 2.11672 2.13351 2.16455 2.20438 2.22074 2.22894 2.24573 2.25714 2.28474 2.30635 2.32009 2.34858 2.36841 2.38908 2.40284 2.42723 2.46408 2.47514 2.50807 2.57847 2.60722 2.63902 2.65742 2.66902 2.68094 2.71688 2.72953 2.77287 2.81797 2.84855 2.87155 2.90710 3.03854 3.05926 3.09077 3.09923 3.10818 3.11346 3.11710 3.12549 3.14526 3.15158 3.16121 3.17076 3.19118 3.20920 3.23439 3.27624 3.28650 3.29889 3.30321 3.31938 3.32519 3.33876 3.36224 3.45085 3.60212 3.64505 3.67657 3.69784 3.70403 3.70531 3.72660 3.77341 3.78663 3.79666 3.81322 3.82029 3.83006 3.83496 3.87035 3.87269 3.87987 3.88491 3.89607 3.90616 3.91281 3.92534 3.93211 3.94680 3.96449 4.07346 4.22732 4.24326 4.38393 4.64175 4.66710 4.95079 4.96113 4.97996 5.00186 5.00951 5.01804 5.05446 5.09190 5.32703 5.35624 5.36963 5.39074 5.40579 5.42567 5.45507 5.55164 5.61605 5.62748 5.62989 5.64089 5.64942 5.65633 5.69318 5.81316 6.30785 6.31905 6.39327 6.42375 6.42718 6.46009 6.51713 6.62569 6.70987 14.54754 49.86056 49.87579 49.88344 49.89829 49.91441 49.91891 49.93901 49.96439 66.82129 66.83597 66.84398 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 0.964618 -0.389843 -0.447341 -0.358661 -0.896052 0.530597 0.556456 0.272768 0.285570 -0.720769 0.387447 -0.653593 0.354801 0.378693 0.331291 -0.562440 0.327021 -0.598887 0.295842 -0.753496 0.393531 0.311754 -0.673377 0.327646 0.292546 -0.551636 0.351617 0.243897 -0.00000 1.13353944e+00 -3.79746664e-01 2.35057855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8812 -0.9652 0.5975 3.0967 -51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592 17.7633 -2.3000 -15.4633 3.0424 2.4034 -1.4592 -27.7453 -3.9763 -14.5359 59.5318 -41.6633 20.6980 -5.2257 -11.1498 8.2490 -4.4790 -1400.8308 -1025.9503 -552.5060 59.1407 33.9078 49.4592 11.7278 15.7893 -5.6520 -356.8278 -495.2370 -278.0492 -17.5848 13.4111 -0.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5152385 2.062E-9 1.706E-5 3.0002559,8.3079933,-11.3082492,7.52197,-1.3515388,1.698134 C01 [X(B1F3H16O8)] 1.0805683 0.5627934 -0.0026537 -0.000022704 -0.000006364 0.000017614 0.000006726 -0.000017814 -0.000017160 -0.000006616 -0.000010526 0.000004236 0.000014886 0.000020425 -0.000006772 -0.000012748 -0.000038600 -0.000037521 -0.000007969 0.000019984 -0.000002489 0.000004114 0.000023816 0.000042141 0.000009237 0.000005694 -0.000002861 0.000023596 -0.000013195 -0.000003486 -0.000022547 0.000017972 -0.000019121 0.000013565 -0.000011885 -0.000003581 0.000015250 -0.000009409 0.000002973 -0.000004339 -0.000001231 -0.000016879 0.000011904 -0.000025019 0.000017833 -0.000001055 0.000009591 0.000003861 -0.000008448 0.000022961 -0.000014871 -0.000018574 -0.000025272 0.000015029 -0.000036346 0.000022646 0.000010491 0.000013364 0.000000837 -0.000008792 -0.000025072 0.000017251 0.000020572 0.000023987 -0.000018320 -0.000001005 -0.000003629 -0.000005203 -0.000004588 0.000009707 0.000001870 -0.000004036 -0.000003516 0.000007072 -0.000009837 0.000014677 0.000010443 0.000022489 -0.000043889 0.000013381 0.000011638 0.000025722 0.000002233 -0.000016293 0.000030719 -0.000013337 0.000000413 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; Gaussian 16 GINC-CIBELES2-018 LAMSABHI Optimization 8h2O-BF3/ CONF23 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; Optimization 8h2O-BF3/ CONF23 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/CONF23/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 2 5 5 6 7 8 9 10 10 12 12 13 14 16 16 17 18 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 13 15 20 26 17 21 23 19 28 21 22 24 25 27 28 1.4063 1.4245 1.3911 1.4921 1.791 1.0174 1.0641 1.5585 1.4166 0.9695 0.9613 0.98 0.9852 0.9776 0.9726 1.8498 1.7795 0.9723 1.7009 1.9458 0.9703 4.0384 0.9928 0.9622 0.9622 0.9752 0.9743 0.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 16 9 9 19 13 13 21 17 17 24 2 14 14 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 17 21 21 23 19 28 28 21 22 22 24 25 25 23 27 28 28 108.7749 111.9533 108.0269 109.7455 109.9127 108.4004 129.0672 114.6296 114.9328 109.8647 107.0851 102.8465 107.1213 109.7836 107.9187 105.8032 103.8865 104.3483 110.1177 155.168 106.7833 176.9161 75.7984 95.7034 126.6269 107.5349 128.6643 100.0905 107.1796 156.7407 115.4859 100.1064 103.9263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 12 10 16 18 5 5 12 10 16 18 6 7 13 14 21 28 6 7 13 14 21 28 12 10 20 26 20 26 12 10 20 26 20 26 8 9 1 1 1 1 8 9 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.1727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6459 162.1635 157.8607 164.6061 185.6155 179.5296 185.667 187.9064 183.9403 176.1352 277.9086 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 15 15 8 21 8 8 17 17 16 16 9 9 19 19 17 24 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 18 18 18 18 23 23 2 2 2 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 17 17 20 20 20 20 23 23 26 26 26 26 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 23 23 13 22 13 22 24 25 14 27 14 27 2 2 57.507 178.9566 -61.7633 53.5722 -177.7194 -64.9746 63.7337 175.0788 -56.2129 -3.2353 44.2585 -67.621 173.3281 61.4486 79.9111 -34.1141 -49.9065 -163.9318 -57.1216 49.7281 -164.7571 -57.9073 -82.198 163.4013 28.6716 -85.7291 -45.2035 66.0456 80.3747 -149.0279 -27.8773 102.7201 171.4595 49.6827 46.589 108.8382 -114.0636 -51.8144 -47.927 176.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00066 0.00107 0.00120 0.00214 0.00264 0.00330 0.00426 0.00471 0.00523 0.00653 0.00727 0.00760 0.00852 0.00902 0.01022 0.01207 0.01302 0.01351 0.01558 0.01632 0.01744 0.01759 0.01999 0.02073 0.02240 0.02332 0.02419 0.02865 0.02942 0.03055 0.03425 0.03713 0.03742 0.04191 0.04396 0.05086 0.05604 0.06235 0.06559 0.06983 0.07905 0.08030 0.08290 0.08733 0.08935 0.09937 0.10554 0.12024 0.13764 0.14707 0.17527 0.21116 0.24009 0.25873 0.27591 0.28920 0.34736 0.36721 0.38846 0.43991 0.44482 0.45243 0.46441 0.47672 0.48278 0.48969 0.49958 0.50126 0.50312 0.50794 0.52475 0.54016 0.54106 0.54393 0.79044 1.37075 1.42497 Angle between quadratic step and forces= 82.01 degrees. 1 2 3 0.00153605 0.00002764 0.00000008 0.00001416 0.00000873 0.00000873 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 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 2.65747 2.69189 2.62889 2.81957 3.38445 1.92266 2.01089 2.94515 2.67705 1.83200 1.81650 1.85188 1.86170 1.84747 1.83799 3.49557 3.36271 1.83743 3.21432 3.67702 1.83358 7.63141 1.87613 1.81821 1.81824 1.84280 1.84111 1.82614 1.89848 1.95395 1.88543 1.91542 1.91834 1.89194 2.25265 2.00066 2.00596 1.91750 1.86899 1.79501 1.86962 1.91609 1.88354 1.84661 1.81316 1.82122 1.92192 2.70819 1.86372 3.08777 1.32293 1.67034 2.21006 1.87684 2.24562 1.74691 1.87064 2.73564 2.01561 1.74719 1.81386 3.07479 3.15287 2.83029 2.75519 2.87292 3.23960 3.13338 3.24050 3.27958 3.21036 3.07414 4.85042 1.00369 3.12338 -1.07797 0.93501 -3.10179 -1.13402 1.11236 3.05570 -0.98110 -0.05647 0.77246 -1.18021 3.02515 1.07248 1.39471 -0.59540 -0.87103 -2.86115 -0.99696 0.86792 -2.87555 -1.01067 -1.43463 2.85189 0.50041 -1.49626 -0.78895 1.15271 1.40280 -2.60103 -0.48655 1.79280 2.99253 0.86713 0.81313 1.89958 -1.99078 -0.90433 -0.83648 3.07322 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00004 0.00152 0.00003 0.00012 0.00006 -0.00012 -0.00006 0.00005 0.00009 -0.00010 0.00004 -0.00006 -0.00052 0.00114 0.00008 -0.00032 -0.00226 0.00008 -0.00192 0.00007 -0.00001 -0.00000 -0.00006 0.00002 0.00009 0.00008 -0.00006 0.00002 -0.00013 -0.00002 0.00013 0.00058 -0.00015 0.00044 -0.00011 -0.00027 0.00001 0.00009 -0.00023 0.00077 -0.00000 -0.00018 0.00037 -0.00094 0.00367 -0.00058 0.00616 -0.00273 -0.00042 0.00052 -0.00002 -0.00216 0.00017 0.00009 -0.00111 0.00027 -0.00139 -0.00031 0.00040 -0.00063 0.00025 -0.00125 0.00070 0.00393 -0.00015 0.00023 -0.00024 -0.00010 0.00026 0.00029 0.00131 0.00116 0.00129 -0.00032 -0.00021 -0.00041 -0.00030 -0.00031 -0.00020 -0.00527 -0.00040 -0.00032 -0.00030 -0.00022 -0.00031 -0.00068 -0.00078 -0.00115 -0.00035 -0.00151 0.00022 -0.00095 0.00031 0.00048 0.00117 0.00135 -0.00241 -0.00246 0.00216 0.00261 0.00239 0.00284 -0.00027 0.00093 -0.02654 -0.02631 -0.00196 -0.00173 0.00508 0.00749 -0.00000 0.00002 -0.00004 -0.00004 0.00152 0.00003 0.00012 0.00006 -0.00012 -0.00006 0.00005 0.00009 -0.00010 0.00004 -0.00006 -0.00052 0.00115 0.00008 -0.00032 -0.00226 0.00008 -0.00192 0.00007 -0.00001 -0.00000 -0.00006 0.00002 0.00009 0.00008 -0.00006 0.00002 -0.00013 -0.00002 0.00013 0.00058 -0.00015 0.00044 -0.00011 -0.00027 0.00001 0.00009 -0.00023 0.00077 -0.00000 -0.00018 0.00037 -0.00094 0.00367 -0.00062 0.00610 -0.00278 -0.00042 0.00052 -0.00002 -0.00216 0.00017 0.00009 -0.00111 0.00027 -0.00139 -0.00032 0.00040 -0.00063 0.00024 -0.00124 0.00070 0.00393 -0.00015 0.00023 -0.00024 -0.00010 0.00026 0.00028 0.00132 0.00116 0.00129 -0.00032 -0.00021 -0.00041 -0.00030 -0.00031 -0.00020 -0.00527 -0.00040 -0.00032 -0.00030 -0.00022 -0.00031 -0.00068 -0.00078 -0.00115 -0.00035 -0.00151 0.00022 -0.00095 0.00030 0.00048 0.00117 0.00135 -0.00241 -0.00246 0.00216 0.00261 0.00239 0.00284 -0.00026 0.00093 -0.02654 -0.02631 -0.00196 -0.00173 0.00508 0.00749 2.65746 2.69191 2.62885 2.81953 3.38598 1.92269 2.01101 2.94521 2.67693 1.83193 1.81655 1.85197 1.86161 1.84751 1.83793 3.49505 3.36386 1.83751 3.21399 3.67476 1.83366 7.62949 1.87620 1.81820 1.81824 1.84274 1.84112 1.82623 1.89856 1.95389 1.88544 1.91529 1.91832 1.89207 2.25323 2.00051 2.00639 1.91739 1.86871 1.79502 1.86971 1.91586 1.88431 1.84661 1.81298 1.82159 1.92098 2.71186 1.86310 3.09386 1.32016 1.66992 2.21058 1.87682 2.24346 1.74708 1.87073 2.73453 2.01588 1.74580 1.81354 3.07519 3.15223 2.83053 2.75395 2.87362 3.24354 3.13324 3.24073 3.27935 3.21026 3.07440 4.85070 1.00500 3.12454 -1.07668 0.93469 -3.10200 -1.13443 1.11206 3.05539 -0.98130 -0.06174 0.77206 -1.18053 3.02485 1.07226 1.39440 -0.59608 -0.87182 -2.86230 -0.99731 0.86641 -2.87533 -1.01162 -1.43432 2.85237 0.50159 -1.49491 -0.79136 1.15025 1.40496 -2.59842 -0.48417 1.79564 2.99227 0.86806 0.78659 1.87327 -1.99274 -0.90606 -0.83140 3.08072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.007649 0.001536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.901948e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.0794380235 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) -0.0309968829 0.000000 1.406272 0.000000 1.424489 2.301358 0.000000 1.391150 2.318546 2.302924 0.000000 1.492053 2.345736 2.388132 2.339212 0.000000 2.127602 2.589052 2.714239 3.252301 1.017430 0.000000 2.167300 3.307955 2.732316 2.630619 1.064117 1.703904 0.000000 3.016466 3.107960 1.957190 4.134374 3.730131 3.520517 4.226304 0.000000 4.445923 5.624172 4.922124 3.376603 4.486968 5.452311 3.886018 6.862245 0.000000 3.355243 4.634469 3.570444 3.494452 2.478388 2.976408 1.416634 5.073587 3.467936 0.000000 3.485076 4.831308 3.742491 3.233745 2.921594 3.637667 1.944971 5.456648 2.520272 0.979972 0.000000 3.437093 3.507367 3.664012 4.710687 2.574544 1.558508 3.106926 3.653958 6.959723 4.131712 4.944469 0.000000 3.782080 4.027408 3.644322 5.072990 3.033775 2.101464 3.356939 3.374140 7.177614 4.149638 5.005392 0.977640 0.000000 3.513956 4.813911 3.327493 3.827493 2.833589 3.159742 1.896845 4.622818 4.006779 0.985172 1.580934 4.106248 3.898716 0.000000 3.530518 3.229039 3.751691 4.869751 3.010635 2.075499 3.752799 3.415142 7.479254 4.907673 5.644696 0.972625 1.555536 4.872013 0.000000 3.784170 3.709056 2.850304 5.000821 4.281629 3.855473 4.803899 0.969451 7.726892 5.652523 6.149194 3.579601 3.185056 5.161721 3.230098 0.000000 3.740686 3.335393 3.142071 5.027039 4.199141 3.684235 4.896952 1.528957 7.981850 5.927004 6.451946 3.274654 3.097383 5.573302 2.692402 0.972326 0.000000 3.713306 4.988506 4.050804 2.801578 3.774906 4.711496 3.138708 5.968651 0.961251 2.732178 1.803404 6.187379 6.337868 3.162627 6.710774 6.821889 7.118714 0.000000 2.966836 4.156442 3.442575 1.888883 3.298512 4.284515 2.919121 5.395972 1.550515 2.968831 2.224192 5.802447 6.028630 3.392464 6.209245 6.281334 6.503708 0.970289 0.000000 4.487889 4.947453 3.733271 5.699649 4.115337 3.452656 4.186878 2.997385 7.584706 4.593784 5.372576 2.791143 1.849777 3.956996 3.119334 2.669889 3.106365 6.655630 6.441125 0.000000 4.200952 4.492654 3.317479 5.452006 4.145756 3.539198 4.396360 2.156462 7.671313 4.984025 5.664219 2.967229 2.184571 4.372628 3.013339 1.700942 2.230767 6.733054 6.397356 0.992806 0.000000 5.446419 5.862397 4.644118 6.654118 5.053607 4.352942 5.084721 3.717088 8.442861 5.379081 6.177123 3.513203 2.543827 4.690431 3.796389 3.226509 3.679786 7.511071 7.344573 0.962157 1.577025 0.000000 3.642578 2.714346 3.800345 4.911611 3.874238 3.287922 4.824483 3.048917 8.051532 6.115500 6.656927 2.840689 3.236836 6.063301 1.936959 2.857548 1.945795 7.307898 6.606055 4.205004 3.633584 4.855218 0.000000 4.435105 3.328691 4.681781 5.620833 4.690312 4.119579 5.679355 3.877896 8.826988 7.004699 7.532897 3.602604 4.054588 6.997194 2.649915 3.619161 2.655413 8.124480 7.383470 5.055335 4.473460 5.629036 0.962172 0.000000 2.891331 1.790976 3.270858 4.064437 3.325689 2.966619 4.336917 2.972566 7.290588 5.685226 6.116689 3.010081 3.520149 5.724627 2.281525 3.094455 2.324214 6.592623 5.832732 4.535121 3.975165 5.305799 0.975170 1.559169 0.000000 3.803011 4.950742 2.949804 4.418156 3.567044 3.617439 3.034255 3.609270 5.257824 2.716037 3.174144 4.146609 3.601046 1.779471 4.745324 4.040421 4.690187 4.320963 4.373275 2.862888 3.166742 3.498401 5.717247 6.678702 5.545177 0.000000 3.985257 4.939164 3.124095 4.854789 3.640598 3.416561 3.288114 3.307753 6.067181 3.222804 3.864130 3.579109 2.878740 2.368057 4.156628 3.520995 4.149835 5.128821 5.095400 1.916606 2.353500 2.532796 5.229288 6.176685 5.214121 0.974271 0.000000 3.165574 4.295886 2.123984 3.756848 3.295600 3.468673 2.952607 2.930224 4.998495 2.942399 3.232318 4.157933 3.718953 2.168838 4.603130 3.531715 4.193403 4.038369 3.915004 3.073622 3.074875 3.817302 5.271101 6.224257 5.005594 0.966353 1.528471 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:-.5729,-1.2255,-.1931;.3843,-2.2501,-.0849;-.1677,-.3263,-1.2209;-1.8396,-1.7251,-.4781;-.6323,-.5092,1.1144;.2654,-.1715,1.4541;-1.355,.27,1.1666;1.6802,.0217,-1.7638;-4.9551,-.483,-.0879;-2.2726,1.3487,1.1268;-3.0879,1.0174,.6957;1.6688,.36,1.8744;1.8653,1.1898,1.3962;-1.8462,1.9759,.498;2.3344,-.2826,1.5742;2.5809,.3336,-1.587;2.9689,-.3711,-1.0409;-4.1057,-.0873,-.3023;-3.4963,-.8179,-.4926;2.0577,2.4047,.0147;2.3644,1.7417,-.6577;2.666,3.1495,-.0142;2.9924,-1.6768,.4016;3.6436,-2.3618,.5818;2.1408,-2.124,.2411;-.7001,2.5354,-.7429;.2145,2.6735,-.437;-.6443,1.7423,-1.2922; 0.7349474 0.4585582 0.3628656 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= 1.52D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515238541881 -936.515238542 1 9.336451361561e+02 -4.136887244788e+03 1.308678428949e+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= 860000000 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 82.74% 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= 4.11D+01 1.12D+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= 2.53D+00 2.50D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.56D-02 1.69D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.27D-05 1.14D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.73D-07 3.83D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.53D-10 8.98D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.15D-13 2.13D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 8.05D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.061 -0.891 84.283 0.763 0.175 73.172 106.088 -0.362 100.736 1.190 0.578 89.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6717.800S Fri May 5 11:59:33 2023 -24.66496 -24.66295 -24.65941 -19.17142 -19.16947 -19.15541 -19.14508 -19.14472 -19.14173 -19.13648 -19.12910 -6.88249 -1.21992 -1.17844 -1.17437 -1.07250 -1.06115 -1.04831 -1.03858 -1.03253 -1.02830 -1.02338 -1.01344 -0.60846 -0.59329 -0.58793 -0.57281 -0.56633 -0.55716 -0.55391 -0.54994 -0.54333 -0.53365 -0.52084 -0.51306 -0.45858 -0.45256 -0.44197 -0.43841 -0.43458 -0.42542 -0.41800 -0.41394 -0.41022 -0.40529 -0.39190 -0.38851 -0.38791 -0.37628 -0.36479 -0.35137 -0.34440 -0.34242 -0.33698 -0.33548 -0.32239 -0.02103 0.00031 0.01099 0.03348 0.04684 0.04902 0.06841 0.07950 0.08603 0.09438 0.10280 0.10513 0.12633 0.12791 0.13223 0.13800 0.14457 0.14728 0.15429 0.15907 0.16422 0.16673 0.17747 0.18392 0.18664 0.19243 0.19789 0.20739 0.20973 0.21272 0.21746 0.22288 0.22511 0.22776 0.23894 0.24218 0.24938 0.25479 0.25667 0.26111 0.26991 0.27147 0.27515 0.27847 0.28553 0.28931 0.29612 0.30208 0.31024 0.31475 0.32454 0.33727 0.35035 0.35999 0.36873 0.38386 0.38782 0.40879 0.41470 0.42063 0.43053 0.43748 0.44971 0.46784 0.48571 0.49422 0.49968 0.51188 0.51684 0.52663 0.53058 0.53408 0.54524 0.54938 0.55659 0.57126 0.58267 0.59849 0.60892 0.61101 0.62166 0.63115 0.63662 0.65184 0.65997 0.68587 0.69012 0.77287 0.91557 0.92063 0.93970 0.95110 0.95729 0.96002 0.96439 0.97725 0.98626 0.99193 1.00339 1.00790 1.02049 1.03176 1.03405 1.03810 1.03994 1.05114 1.06955 1.07146 1.08805 1.09664 1.10106 1.11707 1.16075 1.17790 1.21275 1.23643 1.25000 1.25060 1.26240 1.27104 1.27958 1.29749 1.30693 1.31165 1.32346 1.33972 1.35451 1.35862 1.36683 1.38018 1.38323 1.38616 1.39284 1.41221 1.41838 1.43275 1.44371 1.45749 1.46555 1.47978 1.49340 1.49683 1.50886 1.52425 1.54513 1.55161 1.55871 1.56524 1.57368 1.57963 1.61689 1.63521 1.65628 1.66249 1.68226 1.70444 1.71706 1.73114 1.75092 1.75325 1.76491 1.79106 1.82664 1.83754 1.87568 1.96773 1.99394 2.00531 2.01280 2.02255 2.06486 2.09310 2.11672 2.13351 2.16455 2.20438 2.22074 2.22894 2.24573 2.25714 2.28474 2.30635 2.32009 2.34858 2.36841 2.38908 2.40284 2.42723 2.46408 2.47514 2.50807 2.57847 2.60722 2.63902 2.65742 2.66902 2.68094 2.71688 2.72953 2.77287 2.81797 2.84855 2.87155 2.90710 3.03854 3.05926 3.09077 3.09923 3.10818 3.11346 3.11710 3.12549 3.14526 3.15158 3.16121 3.17076 3.19118 3.20920 3.23439 3.27624 3.28650 3.29889 3.30321 3.31938 3.32519 3.33876 3.36224 3.45085 3.60212 3.64505 3.67657 3.69784 3.70403 3.70531 3.72660 3.77341 3.78663 3.79666 3.81322 3.82029 3.83006 3.83496 3.87035 3.87269 3.87987 3.88491 3.89607 3.90616 3.91281 3.92534 3.93211 3.94680 3.96449 4.07346 4.22732 4.24326 4.38393 4.64175 4.66710 4.95079 4.96113 4.97996 5.00186 5.00951 5.01804 5.05446 5.09190 5.32703 5.35624 5.36963 5.39074 5.40579 5.42567 5.45507 5.55164 5.61605 5.62748 5.62989 5.64089 5.64942 5.65633 5.69318 5.81316 6.30785 6.31905 6.39327 6.42375 6.42718 6.46009 6.51713 6.62569 6.70987 14.54754 49.86056 49.87579 49.88344 49.89829 49.91441 49.91891 49.93901 49.96439 66.82129 66.83597 66.84398 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 0.964618 -0.389843 -0.447341 -0.358661 -0.896053 0.530597 0.556456 0.272768 0.285570 -0.720769 0.387447 -0.653592 0.354801 0.378693 0.331291 -0.562441 0.327021 -0.598887 0.295842 -0.753496 0.393531 0.311754 -0.673377 0.327646 0.292546 -0.551636 0.351617 0.243897 -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 0.964618 -0.389843 -0.447341 -0.358661 0.191000 0.045371 0.032500 0.037349 -0.017474 -0.048210 -0.053185 0.043878 -0.00000 1.13353947e+00 -3.79746679e-01 2.35057537e-01 9.40607241e+01 -8.90801909e-01 8.42825202e+01 7.62668894e-01 1.75237582e-01 7.31716707e+01 -5.1423 0.0011 0.0011 0.0014 1.8781 4.6950 33.9626 51.3390 57.1872 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 33.9576 51.3368 57.1867 67.2940 74.9742 88.9700 95.8257 109.7382 112.2878 138.1147 144.1307 167.2382 178.6252 192.9808 202.0826 204.8687 216.3136 228.8258 261.0070 270.1450 280.0256 289.4252 290.8275 324.0091 342.3207 362.1037 372.4271 393.5676 405.2344 452.7106 476.4207 499.6375 505.8060 508.2374 516.6797 533.2352 548.6457 604.4625 649.2728 651.9553 685.7384 722.7202 739.8739 753.2700 806.5385 823.8595 895.4652 956.5861 1005.2873 1023.6622 1063.9456 1109.0467 1296.5932 1367.2852 1622.2266 1626.0067 1640.2232 1683.4600 1691.5262 1694.4831 1717.1599 1788.5486 2104.6268 2841.1551 3271.8074 3435.8101 3537.5100 3573.7561 3626.1204 3648.6709 3668.2894 3700.1889 3721.7744 3763.9484 3813.7907 3876.3230 3883.1550 3898.5170 5.7153 6.8572 8.0838 6.0445 7.7502 7.0653 6.2656 8.0211 7.5767 5.8888 6.1725 4.2519 2.7382 1.4516 6.4727 5.3805 5.6371 5.3688 5.7043 5.8045 3.7502 1.2785 5.6444 1.2359 1.1222 1.4970 2.7089 1.1651 4.0822 1.1384 1.1577 6.0449 1.4479 4.1636 2.3138 1.1356 1.2051 1.0638 1.0718 1.0788 1.0959 1.0592 6.8247 1.0968 1.0922 1.0587 1.1000 6.4047 1.1691 4.5145 3.1356 1.2800 1.1200 1.1649 1.0798 1.0809 1.0719 1.0685 1.0766 1.0724 1.0697 1.0558 1.1286 1.0726 1.0664 1.0616 1.0697 1.0573 1.0593 1.0573 1.0625 1.0617 1.0542 1.0750 1.0698 1.0667 1.0709 1.0741 0.0039 0.0106 0.0156 0.0161 0.0257 0.0330 0.0339 0.0569 0.0563 0.0662 0.0755 0.0701 0.0515 0.0319 0.1557 0.1331 0.1554 0.1656 0.2290 0.2496 0.1733 0.0631 0.2813 0.0764 0.0775 0.1156 0.2214 0.1063 0.3950 0.1375 0.1548 0.8891 0.2183 0.6337 0.3639 0.1902 0.2137 0.2290 0.2662 0.2702 0.3036 0.3260 2.2011 0.3667 0.4186 0.4234 0.5197 3.4530 0.6961 2.7873 2.0913 0.9276 1.1093 1.2831 1.6742 1.6837 1.6991 1.7841 1.8149 1.8142 1.8584 1.9899 2.9454 5.1013 6.7256 7.3835 7.8872 7.9563 8.2064 8.2934 8.4239 8.5644 8.6033 8.9736 9.1681 9.4430 9.5139 9.6186 4.6007 0.3142 0.5504 2.7737 2.6023 0.3956 0.5307 1.7008 4.6115 3.5115 1.7170 1.3317 20.3038 99.9203 23.2427 24.9619 9.3996 54.9540 15.6159 38.3530 28.4072 38.0506 14.1251 77.7063 86.3519 23.4801 17.3747 27.1888 58.7707 53.8451 105.6185 4.7067 43.6984 17.5948 19.2107 113.6144 190.0625 34.8951 210.7884 160.2375 349.5126 137.1670 17.8235 19.4435 221.5818 43.0473 293.5488 185.3709 139.9975 397.2102 321.4572 141.3436 260.6976 75.2767 118.0476 71.2643 94.1815 22.2886 60.1231 13.7887 76.3428 62.1929 2835.7520 1457.6884 830.1907 616.7016 680.6742 483.9251 294.6437 413.5090 158.5380 476.9021 296.9239 339.6916 188.0570 68.9683 119.8029 116.3211 0.01 0.04 -0.09 -0.02 0.01 -0.07 0.08 0.03 -0.08 0.01 0.08 -0.14 -0.00 0.04 -0.09 -0.01 0.01 -0.05 0.01 0.05 -0.09 0.12 -0.01 0.03 -0.03 -0.25 0.64 0.03 0.06 -0.07 -0.02 0.03 0.04 -0.04 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.02 -0.14 -0.03 -0.02 0.06 0.11 -0.01 0.09 0.07 -0.02 0.11 -0.14 -0.15 0.37 -0.10 -0.08 0.24 -0.02 -0.01 0.05 0.03 -0.00 0.07 -0.03 0.00 0.08 -0.03 -0.04 0.09 -0.06 -0.06 0.12 -0.04 -0.02 0.04 0.01 -0.02 -0.14 -0.01 -0.01 -0.08 0.05 -0.04 -0.11 0.02 0.05 -0.08 0.06 0.08 -0.17 -0.05 0.11 -0.05 0.03 0.02 -0.06 0.04 -0.01 -0.04 0.02 0.05 -0.07 -0.02 -0.07 0.04 0.01 -0.21 0.02 -0.00 -0.04 -0.08 -0.06 -0.10 0.16 -0.04 -0.08 0.12 -0.03 0.14 -0.04 -0.00 0.09 -0.12 -0.06 -0.03 0.23 -0.01 0.11 0.07 0.02 -0.24 0.00 -0.00 -0.19 0.09 0.01 -0.02 -0.01 0.02 0.00 -0.04 0.05 -0.05 -0.22 0.02 -0.13 -0.16 0.09 -0.08 -0.31 -0.00 -0.03 0.28 -0.02 -0.03 0.37 0.01 -0.03 0.21 -0.07 0.04 0.22 -0.03 0.02 0.09 -0.13 0.09 0.14 0.01 -0.02 0.04 -0.14 -0.14 0.12 0.24 -0.05 0.09 -0.03 0.16 -0.10 -0.03 -0.02 0.04 -0.04 0.06 -0.01 -0.08 -0.09 0.06 0.23 0.11 -0.14 -0.12 -0.04 -0.04 -0.13 -0.11 0.09 -0.13 -0.08 0.06 -0.03 0.12 -0.11 -0.02 0.11 -0.14 -0.11 -0.09 0.13 -0.06 0.10 -0.12 0.22 0.08 -0.09 0.14 0.08 -0.04 -0.14 0.01 -0.03 -0.12 0.05 -0.08 0.12 0.10 -0.11 0.16 0.11 -0.11 0.10 0.11 -0.08 -0.12 0.04 -0.08 -0.14 0.03 -0.02 -0.13 0.05 -0.06 0.02 -0.20 0.15 0.02 -0.04 0.08 0.10 -0.26 0.24 -0.05 0.00 -0.00 0.02 0.07 0.02 -0.13 -0.01 -0.05 -0.02 -0.09 0.05 -0.06 0.05 -0.03 -0.06 0.08 -0.04 -0.08 0.03 -0.06 -0.11 0.04 -0.02 -0.01 -0.24 0.24 -0.12 0.01 -0.13 -0.07 -0.00 -0.20 -0.05 0.04 -0.03 0.04 0.04 0.00 -0.05 0.04 -0.05 -0.06 0.02 -0.00 -0.09 0.01 -0.05 -0.09 -0.00 -0.06 -0.09 -0.20 0.01 -0.06 -0.17 0.04 0.30 0.03 0.06 0.16 0.02 0.00 0.38 -0.04 0.04 0.01 0.07 -0.03 0.03 0.08 -0.05 0.01 0.05 -0.01 0.25 0.03 0.16 0.24 0.08 0.18 0.31 0.02 0.17 -0.03 -0.12 -0.08 -0.05 -0.14 -0.12 -0.09 -0.17 -0.15 -0.07 -0.09 0.04 0.08 -0.07 -0.10 0.08 -0.01 -0.15 0.08 -0.07 -0.04 -0.08 0.10 0.16 0.01 0.24 -0.05 0.15 -0.03 0.08 0.11 0.03 0.11 -0.01 0.15 -0.07 -0.01 0.18 -0.00 0.16 -0.05 0.06 0.02 0.18 -0.05 -0.09 0.12 0.20 -0.09 0.10 0.17 0.08 0.15 0.05 0.01 0.10 0.04 0.06 0.27 0.03 0.05 0.23 0.07 0.04 0.28 -0.01 -0.11 0.03 0.12 -0.09 0.05 0.14 -0.09 -0.00 0.07 0.09 -0.13 -0.01 0.08 0.01 -0.05 0.14 -0.17 0.05 -0.02 -0.08 -0.02 0.01 -0.05 -0.00 0.02 -0.00 0.07 0.02 -0.11 -0.15 -0.13 -0.15 0.02 -0.15 -0.13 0.07 -0.05 -0.07 -0.00 -0.00 0.01 -0.22 0.12 0.12 0.04 0.14 0.08 0.06 0.10 0.15 0.08 -0.24 0.04 0.12 -0.27 0.01 0.05 0.18 0.04 0.04 -0.19 0.07 0.16 -0.00 0.01 -0.23 -0.05 0.06 -0.14 0.16 0.08 0.12 0.11 0.05 0.07 0.02 -0.14 -0.02 -0.01 -0.11 -0.07 0.06 -0.17 0.04 -0.06 0.28 0.04 -0.02 0.32 0.05 -0.02 0.21 0.02 0.08 0.02 -0.01 0.09 -0.03 -0.04 0.03 0.01 -0.01 -0.01 -0.07 0.05 -0.04 -0.10 0.01 0.05 0.03 0.17 0.00 -0.04 -0.06 -0.06 -0.16 0.10 -0.05 -0.11 0.03 0.01 -0.10 0.00 -0.04 0.00 0.19 0.08 -0.10 0.22 0.09 -0.03 -0.12 0.09 0.00 -0.15 -0.02 0.02 -0.16 -0.06 0.03 -0.15 0.12 0.02 -0.06 -0.01 0.03 -0.18 -0.02 0.00 0.09 0.03 0.00 0.05 0.02 -0.08 0.01 0.03 -0.07 0.00 -0.01 0.15 -0.11 0.01 0.10 -0.05 0.04 0.11 -0.09 -0.04 -0.11 0.00 -0.06 -0.11 0.08 -0.04 -0.10 -0.00 0.02 0.36 0.03 0.04 0.26 0.01 -0.04 0.50 -0.17 -0.04 -0.00 -0.04 0.03 0.08 0.21 0.02 -0.09 -0.09 0.04 -0.14 -0.14 -0.19 0.12 -0.11 -0.17 0.05 -0.09 -0.15 0.15 -0.06 0.07 -0.02 0.10 0.13 0.01 -0.24 -0.10 0.21 0.17 -0.09 0.20 0.16 -0.10 -0.09 -0.20 -0.06 -0.06 -0.14 -0.09 0.19 0.16 -0.09 -0.09 -0.19 0.06 -0.00 0.11 0.10 -0.02 0.06 0.22 -0.01 0.09 0.22 -0.01 0.08 -0.03 0.07 -0.04 0.02 0.06 0.00 -0.04 0.08 0.00 0.11 -0.13 -0.07 0.10 -0.14 -0.02 0.10 -0.11 -0.02 -0.04 -0.01 0.11 -0.02 0.01 0.04 -0.07 -0.01 0.10 0.06 -0.04 -0.06 -0.05 -0.14 0.11 0.14 -0.24 -0.20 0.00 0.04 0.02 0.13 0.14 -0.16 0.11 0.10 -0.08 0.08 0.08 -0.11 -0.06 -0.03 -0.08 0.04 -0.07 0.07 -0.04 -0.00 0.01 -0.02 -0.03 -0.01 0.07 0.03 0.15 0.09 0.01 0.12 -0.08 0.08 0.07 0.04 0.01 0.14 -0.07 -0.00 -0.08 -0.07 0.02 -0.06 -0.00 -0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.10 0.02 -0.12 -0.11 -0.01 -0.10 -0.09 -0.06 -0.10 0.07 0.02 -0.09 0.07 -0.03 -0.10 0.06 0.04 -0.03 0.28 0.18 0.01 0.04 0.18 -0.16 0.52 -0.17 -0.05 0.03 0.00 -0.05 0.01 -0.07 -0.14 0.02 -0.02 -0.06 -0.05 0.14 0.02 0.03 0.01 0.03 0.03 0.00 0.03 0.03 0.03 0.39 0.10 -0.31 0.13 -0.12 -0.20 0.00 0.01 0.02 0.04 -0.04 0.01 0.00 0.05 0.06 0.00 0.03 0.02 -0.02 0.03 0.02 -0.03 0.03 0.05 0.35 0.02 0.01 0.10 -0.04 0.12 0.19 -0.16 -0.02 0.20 -0.18 0.08 0.01 -0.02 -0.00 0.12 0.01 0.03 -0.02 0.01 0.07 -0.22 -0.01 -0.09 -0.28 -0.09 -0.16 -0.27 0.08 -0.10 -0.04 0.07 -0.03 -0.03 0.02 -0.04 -0.09 0.06 -0.02 -0.02 -0.08 -0.03 0.08 -0.00 -0.01 -0.09 -0.09 -0.04 -0.02 -0.14 0.08 -0.02 -0.06 -0.02 -0.03 -0.05 -0.03 -0.01 -0.08 -0.03 0.33 -0.02 -0.11 -0.22 0.23 0.28 -0.03 -0.01 -0.02 -0.06 0.08 -0.02 -0.04 -0.01 -0.02 -0.06 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.02 0.03 0.29 -0.00 0.03 0.22 0.01 0.10 -0.28 0.21 0.01 -0.33 0.18 -0.02 -0.03 -0.03 -0.02 0.06 -0.01 0.01 -0.05 -0.01 0.05 0.19 0.08 -0.03 0.20 0.08 -0.04 0.19 0.06 -0.02 -0.02 0.12 0.04 0.00 0.03 0.02 -0.08 0.16 -0.04 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.04 0.03 0.00 0.00 0.07 -0.01 -0.03 0.05 -0.03 0.02 0.01 0.10 -0.10 -0.09 0.02 -0.24 -0.04 0.02 0.06 -0.05 0.00 0.09 0.04 -0.17 -0.16 0.07 -0.14 -0.08 -0.10 0.03 0.04 -0.01 -0.20 -0.24 0.03 0.12 -0.21 0.10 0.13 -0.25 -0.02 -0.01 0.00 -0.03 -0.03 0.03 0.08 0.02 0.10 0.08 0.14 -0.00 0.09 0.03 0.23 -0.04 -0.00 0.24 -0.09 0.03 0.56 -0.00 -0.02 0.12 -0.07 0.06 -0.09 -0.09 0.08 -0.05 -0.05 0.02 -0.02 -0.02 0.02 0.01 -0.00 0.03 0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.00 -0.03 -0.04 0.02 -0.02 0.07 -0.02 0.06 0.01 -0.09 0.27 -0.14 0.67 0.05 0.02 -0.08 0.09 0.01 -0.16 0.06 -0.11 0.01 0.04 -0.09 0.05 0.13 0.01 -0.04 0.03 -0.11 -0.07 0.04 0.05 -0.06 0.05 0.07 -0.05 0.02 0.01 -0.04 0.10 0.08 -0.08 -0.16 0.05 -0.08 -0.10 0.06 -0.06 -0.26 0.12 -0.14 -0.04 -0.00 0.08 -0.08 -0.01 0.17 -0.04 0.01 0.04 0.09 -0.08 0.13 0.11 -0.10 0.11 0.07 -0.06 0.09 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 -0.00 0.03 0.03 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 0.36 -0.24 0.80 -0.02 -0.01 0.05 0.03 -0.04 -0.03 -0.04 0.04 -0.06 -0.03 0.03 -0.08 -0.02 0.02 0.08 -0.03 0.04 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.03 -0.06 0.16 0.16 -0.15 0.05 -0.05 0.06 0.03 -0.03 0.03 0.09 -0.08 0.12 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.06 0.00 -0.04 -0.06 0.03 -0.05 -0.05 -0.02 -0.01 -0.11 -0.02 -0.02 -0.22 -0.09 -0.04 -0.06 -0.04 -0.02 -0.21 0.16 -0.01 -0.06 -0.02 -0.00 -0.06 -0.08 0.00 -0.03 0.03 0.01 0.05 -0.05 0.05 0.22 -0.17 0.10 -0.01 -0.03 -0.00 0.03 -0.08 -0.04 0.03 -0.01 0.09 0.01 -0.01 0.10 -0.02 -0.01 0.01 0.11 0.05 0.15 0.05 0.01 -0.04 0.15 0.06 -0.05 0.15 -0.09 -0.01 0.22 -0.04 -0.01 0.05 0.05 -0.02 0.04 0.05 -0.02 0.03 0.07 -0.06 0.37 0.05 0.06 0.44 0.12 0.04 0.42 -0.05 0.08 -0.03 0.02 -0.01 -0.02 0.02 -0.03 -0.03 0.03 -0.03 0.00 -0.02 -0.02 0.04 0.03 0.05 -0.02 -0.00 -0.01 0.05 -0.10 -0.08 -0.06 -0.00 -0.02 -0.11 -0.07 0.07 -0.07 0.03 -0.02 -0.03 0.07 -0.09 0.10 0.03 0.34 -0.05 -0.04 0.01 -0.03 -0.06 -0.01 0.05 -0.04 0.31 0.10 -0.05 0.31 -0.07 -0.01 0.03 0.02 -0.06 0.28 -0.01 0.02 -0.12 -0.05 0.02 -0.10 -0.01 0.08 0.01 -0.02 0.10 -0.09 0.18 0.21 -0.09 0.11 0.17 -0.06 0.21 0.18 -0.20 -0.03 -0.16 -0.00 -0.06 -0.22 -0.16 -0.06 -0.09 -0.01 -0.15 0.02 -0.06 -0.15 0.15 -0.10 -0.07 -0.02 -0.00 -0.02 0.01 -0.01 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 -0.01 -0.00 0.00 0.01 -0.09 0.02 0.01 0.02 0.03 -0.01 -0.08 0.15 0.04 -0.09 0.08 -0.01 0.00 0.06 -0.00 -0.02 0.05 0.13 -0.27 -0.01 0.12 -0.20 0.14 -0.03 0.00 0.05 0.08 -0.24 -0.21 -0.01 -0.13 0.19 -0.08 -0.10 0.29 -0.02 -0.02 -0.03 0.01 0.02 -0.07 0.11 0.06 -0.10 0.07 -0.04 -0.02 0.12 0.05 -0.26 -0.11 0.33 -0.03 0.00 0.42 -0.06 -0.05 0.21 -0.03 -0.06 0.01 -0.05 -0.04 0.02 -0.10 -0.07 0.03 -0.07 0.00 -0.03 -0.03 -0.01 -0.03 -0.05 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.04 -0.03 0.02 0.05 -0.03 0.03 0.13 -0.08 0.10 -0.02 0.04 -0.03 -0.02 -0.47 -0.04 0.06 0.24 0.27 0.04 0.32 0.30 -0.03 0.00 0.08 -0.04 -0.00 0.07 0.08 0.17 0.21 -0.01 0.01 0.10 -0.02 0.04 -0.01 -0.03 0.03 -0.01 -0.20 -0.17 -0.18 0.01 0.01 -0.19 -0.04 0.03 -0.06 -0.01 0.03 -0.04 -0.12 0.09 -0.12 0.02 -0.05 0.00 0.06 -0.03 -0.08 0.04 -0.08 -0.02 0.13 0.02 -0.08 0.17 -0.08 -0.14 -0.01 0.01 -0.07 -0.05 -0.03 -0.01 -0.05 -0.02 0.06 -0.05 0.02 0.02 -0.00 -0.07 -0.12 -0.03 0.00 -0.01 -0.02 -0.04 -0.05 0.04 0.12 -0.05 0.03 -0.04 -0.12 -0.09 -0.09 -0.09 0.24 0.16 -0.09 0.17 0.23 0.03 0.19 0.12 -0.04 0.16 0.11 -0.08 0.27 0.08 -0.18 0.21 0.13 -0.01 0.02 -0.07 -0.04 -0.06 -0.07 0.02 -0.09 -0.07 -0.07 -0.09 -0.07 -0.06 0.04 -0.02 0.13 -0.02 0.01 0.09 0.16 -0.11 0.23 -0.00 0.03 0.03 -0.00 -0.00 -0.12 -0.04 0.07 0.11 -0.23 -0.08 0.14 -0.27 0.12 0.14 -0.07 -0.11 0.21 -0.06 -0.03 -0.04 -0.06 0.01 0.08 -0.09 0.04 0.04 -0.00 -0.10 -0.19 -0.04 -0.02 0.02 -0.04 -0.03 -0.05 -0.04 -0.03 0.07 0.02 0.11 -0.12 0.02 0.08 0.08 -0.15 -0.09 0.10 -0.09 -0.15 0.02 0.31 0.14 -0.03 0.27 0.11 -0.08 -0.18 -0.04 0.15 0.33 0.14 0.04 0.01 0.06 0.01 -0.13 0.03 0.08 0.02 0.04 0.03 -0.04 0.02 -0.10 -0.06 -0.11 0.05 -0.03 -0.07 0.01 -0.23 0.02 -0.06 -0.02 0.01 0.07 0.01 -0.05 -0.29 -0.07 0.08 0.17 0.17 0.05 -0.12 0.19 -0.20 -0.04 0.01 0.07 -0.16 -0.01 0.02 0.01 0.00 0.04 0.05 -0.02 -0.00 -0.03 -0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 -0.04 0.31 0.07 -0.04 0.03 -0.01 0.09 -0.03 -0.02 0.08 -0.01 -0.01 -0.04 -0.03 -0.02 0.05 -0.12 -0.15 0.12 -0.04 -0.03 0.02 -0.09 0.25 -0.02 0.26 0.11 -0.10 0.24 0.14 -0.02 -0.02 -0.02 -0.05 -0.05 0.02 0.11 -0.18 -0.15 0.13 -0.17 -0.17 0.04 -0.13 -0.14 -0.00 -0.04 0.08 0.06 -0.12 -0.46 -0.03 0.03 0.06 -0.07 -0.02 0.03 -0.01 -0.20 -0.06 -0.25 0.10 -0.16 -0.02 0.01 0.00 0.00 0.03 0.03 -0.02 -0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.00 0.00 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.07 0.25 -0.01 -0.01 0.01 0.04 -0.03 0.02 0.03 -0.02 0.03 0.01 0.03 0.03 -0.02 0.08 0.10 0.06 -0.06 -0.00 -0.05 0.05 -0.18 -0.00 0.02 0.02 0.27 0.02 -0.19 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 0.03 -0.03 0.01 0.06 -0.05 0.04 -0.10 0.07 -0.14 0.01 -0.00 -0.07 -0.23 -0.02 0.73 -0.02 0.06 -0.08 -0.00 -0.01 -0.00 0.03 -0.18 -0.03 -0.13 0.13 -0.20 -0.03 0.08 0.01 0.03 0.15 0.22 -0.09 -0.03 -0.12 -0.04 0.11 -0.06 0.01 -0.03 0.00 0.03 -0.09 0.00 -0.00 0.00 0.08 0.04 -0.04 -0.20 -0.05 -0.09 -0.12 0.22 -0.23 0.09 0.16 -0.21 0.15 -0.10 -0.03 -0.04 -0.12 -0.04 -0.07 0.17 -0.22 0.06 -0.01 0.01 0.09 0.03 -0.10 -0.07 -0.12 -0.10 0.04 -0.05 -0.04 -0.03 -0.04 -0.00 -0.16 -0.06 0.11 0.05 -0.04 0.13 0.05 0.10 -0.02 0.27 -0.01 -0.01 0.02 0.01 -0.10 -0.40 -0.07 0.08 0.09 0.07 0.04 -0.06 0.05 0.16 -0.05 0.18 0.06 -0.07 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.02 0.01 0.02 -0.00 0.03 -0.03 -0.03 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.00 0.03 0.00 0.03 -0.07 -0.04 -0.09 -0.02 0.03 0.04 -0.01 -0.01 -0.04 -0.01 0.05 0.04 0.05 0.04 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.04 -0.02 -0.07 -0.09 -0.07 -0.05 0.40 -0.37 0.32 0.01 -0.00 -0.02 -0.06 0.02 0.31 0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 0.43 -0.04 0.30 -0.21 0.34 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.03 0.01 -0.01 -0.01 0.04 -0.17 0.57 0.34 0.00 0.01 0.04 0.14 -0.08 -0.18 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.07 0.04 0.12 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.02 -0.00 -0.02 0.02 -0.04 -0.05 -0.38 -0.45 0.27 -0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.04 0.01 0.00 0.00 -0.02 -0.03 -0.03 -0.01 0.04 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.07 -0.06 -0.04 0.04 -0.02 0.00 -0.00 0.04 0.05 -0.05 0.05 -0.06 -0.02 -0.03 0.02 0.03 -0.07 -0.04 0.03 -0.08 -0.06 0.05 -0.06 -0.01 0.02 -0.03 -0.16 0.31 0.03 -0.04 0.01 -0.02 0.03 0.01 -0.03 0.04 0.01 0.05 0.01 -0.00 0.03 -0.06 -0.14 0.01 -0.03 -0.02 0.12 0.00 0.18 -0.01 -0.02 -0.01 0.27 0.09 -0.07 0.01 -0.00 -0.00 0.04 0.02 -0.00 -0.01 0.01 -0.01 0.04 0.07 -0.04 0.14 -0.10 0.31 0.01 0.02 0.02 -0.31 -0.35 -0.23 -0.18 0.41 -0.09 0.00 -0.02 0.01 0.01 0.01 -0.03 0.02 0.12 -0.18 -0.02 0.01 0.02 -0.10 -0.07 0.01 0.00 0.11 0.08 0.03 -0.12 0.01 0.07 0.14 -0.11 0.10 0.10 -0.12 0.02 0.13 -0.07 -0.02 -0.17 0.36 0.02 -0.12 -0.08 0.05 -0.07 0.02 0.01 -0.09 0.10 -0.07 -0.04 -0.02 0.05 -0.07 -0.02 -0.03 -0.03 -0.01 0.03 -0.05 0.24 -0.00 -0.01 -0.01 0.32 0.11 -0.09 -0.03 0.01 0.00 0.04 0.10 -0.14 -0.00 0.01 -0.00 0.01 0.04 -0.03 -0.10 0.08 -0.07 0.05 0.03 0.02 -0.25 -0.32 -0.21 -0.13 0.39 -0.10 0.02 0.00 -0.01 -0.00 0.03 0.04 0.07 -0.03 0.04 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.01 0.03 0.01 0.02 -0.02 -0.00 0.01 0.03 -0.01 0.01 0.01 0.02 0.00 0.01 -0.01 -0.08 0.14 0.15 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.08 -0.08 -0.16 0.03 -0.05 -0.02 -0.07 -0.05 -0.03 0.01 -0.02 -0.01 -0.07 -0.06 -0.00 -0.00 0.01 0.00 0.02 0.02 0.03 -0.02 0.03 -0.03 0.22 0.15 -0.04 0.15 -0.09 0.61 -0.01 0.00 -0.01 0.16 0.18 0.04 0.09 -0.20 0.01 0.01 -0.03 0.02 0.09 -0.22 -0.13 -0.21 0.22 -0.36 0.04 -0.03 -0.00 0.02 -0.07 0.09 -0.19 -0.00 -0.04 0.06 0.09 -0.13 0.23 -0.10 0.10 0.28 -0.05 0.04 0.30 -0.19 0.09 -0.01 -0.07 0.18 -0.01 0.08 0.01 -0.11 0.11 -0.06 -0.03 0.06 -0.15 -0.06 -0.03 0.01 -0.09 -0.06 -0.07 -0.10 0.14 -0.01 0.07 0.02 0.20 0.00 -0.01 0.01 0.20 0.02 -0.11 0.03 0.01 0.02 -0.01 -0.03 0.05 0.00 0.01 -0.03 0.11 0.10 -0.06 -0.07 0.08 0.14 0.02 0.01 -0.01 -0.28 -0.27 -0.01 -0.13 0.31 -0.06 -0.01 -0.01 0.03 0.02 -0.05 -0.05 -0.13 -0.10 0.14 -0.01 -0.02 0.02 0.02 0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.10 -0.02 0.54 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.02 0.01 0.02 0.01 0.06 -0.06 -0.10 -0.02 0.07 0.06 -0.10 -0.09 0.01 0.01 -0.01 -0.02 0.23 0.11 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.08 0.01 -0.03 -0.00 0.18 0.16 -0.10 -0.29 0.21 0.08 -0.05 -0.00 0.01 0.21 0.20 -0.13 0.11 -0.24 -0.11 -0.00 0.03 -0.01 -0.03 0.09 0.04 0.05 -0.22 0.34 0.00 -0.02 -0.01 0.03 -0.00 0.00 0.02 0.00 0.02 -0.02 0.01 0.02 -0.03 -0.00 -0.05 -0.03 -0.03 -0.02 -0.02 0.01 -0.07 -0.06 0.26 -0.18 0.01 -0.08 -0.06 0.01 -0.02 -0.01 0.02 0.08 -0.10 0.01 -0.00 0.00 -0.04 -0.03 -0.06 0.02 0.17 0.19 0.07 0.03 0.07 -0.01 -0.01 0.01 -0.26 -0.20 -0.04 -0.01 -0.00 0.01 0.05 0.05 -0.03 0.00 -0.01 -0.01 0.23 0.09 0.01 -0.17 0.14 0.19 0.03 0.01 -0.01 -0.18 -0.15 0.15 -0.09 0.20 0.08 0.01 0.03 -0.00 0.10 -0.14 -0.21 -0.33 -0.25 0.36 -0.09 -0.12 0.10 0.21 0.06 -0.07 -0.05 -0.17 0.27 -0.20 0.05 -0.15 0.12 0.17 -0.10 0.18 0.18 -0.21 0.08 0.15 -0.08 0.10 -0.13 -0.25 -0.02 0.06 0.01 0.01 0.00 0.01 0.05 -0.16 0.05 -0.03 0.00 0.01 0.18 -0.09 -0.07 -0.08 -0.02 -0.07 -0.14 -0.18 0.15 0.00 0.01 -0.00 -0.07 0.10 0.18 0.01 -0.01 0.00 -0.09 -0.04 -0.22 -0.00 0.02 0.00 -0.15 0.01 -0.06 0.15 -0.10 0.02 -0.02 -0.01 -0.01 0.01 0.05 0.12 0.04 -0.07 -0.17 0.00 -0.01 0.01 0.00 -0.13 0.07 -0.04 0.14 -0.21 0.02 0.04 0.05 -0.03 -0.03 -0.04 -0.02 -0.04 -0.03 0.07 0.01 -0.02 -0.05 0.05 0.07 -0.06 0.09 0.07 -0.07 0.07 0.04 0.05 -0.01 -0.29 -0.02 0.06 0.03 0.02 -0.01 0.01 0.02 -0.08 0.06 -0.01 0.01 -0.01 0.24 -0.22 -0.32 -0.01 -0.08 -0.09 -0.13 -0.27 0.33 -0.01 -0.01 0.01 -0.19 0.04 0.20 -0.00 -0.00 -0.00 -0.07 -0.04 -0.10 0.01 -0.01 0.00 0.05 0.19 -0.17 -0.21 0.18 0.08 0.02 0.01 -0.02 -0.09 -0.03 0.26 0.02 0.06 -0.15 -0.00 0.01 -0.01 -0.08 -0.02 0.22 0.15 0.03 -0.03 -0.13 0.05 -0.06 -0.11 0.20 0.01 0.17 -0.02 -0.02 -0.11 -0.16 -0.01 0.19 -0.08 0.07 0.29 -0.10 -0.07 0.30 -0.13 0.20 -0.04 0.17 -0.13 0.02 -0.01 0.00 -0.03 0.04 -0.03 -0.00 -0.13 0.06 -0.02 -0.00 0.02 -0.06 -0.07 -0.12 -0.12 -0.05 -0.17 0.04 0.00 0.15 -0.01 -0.01 0.01 -0.23 -0.09 0.06 0.02 0.01 0.01 -0.03 0.02 -0.18 0.01 -0.01 -0.02 0.17 0.15 -0.10 -0.22 0.19 0.13 0.02 -0.00 -0.02 -0.01 0.03 0.19 0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.09 0.04 0.22 0.19 0.02 0.00 -0.02 0.05 0.11 -0.07 0.03 -0.10 -0.00 -0.11 -0.02 0.07 -0.03 -0.06 0.01 0.11 0.14 0.04 0.05 0.13 0.00 0.14 0.11 -0.03 0.09 0.05 -0.03 0.01 -0.06 0.02 -0.02 -0.01 0.11 -0.10 -0.13 -0.02 -0.02 -0.01 -0.21 0.16 0.23 0.03 0.10 0.12 0.03 0.17 -0.31 0.01 0.01 -0.00 0.03 -0.11 -0.17 -0.01 -0.00 0.03 -0.12 0.02 -0.43 -0.01 0.01 -0.00 0.01 -0.14 0.15 0.13 -0.10 -0.04 0.01 -0.00 0.02 0.04 -0.03 -0.19 -0.01 0.02 0.06 0.01 0.01 0.01 0.11 -0.07 -0.26 -0.28 -0.09 0.12 -0.01 0.02 -0.00 -0.03 0.03 0.00 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 0.06 -0.02 -0.01 -0.06 0.02 0.12 -0.33 -0.11 0.03 -0.11 -0.06 0.00 -0.03 -0.02 -0.02 0.19 -0.13 0.00 0.01 -0.00 0.18 -0.08 -0.09 0.11 0.11 0.20 -0.10 -0.16 0.14 -0.01 0.00 -0.00 0.14 0.21 0.15 -0.02 0.01 -0.01 0.17 0.06 0.36 -0.00 0.02 0.02 -0.22 -0.00 -0.05 0.15 -0.10 -0.07 -0.01 -0.00 0.00 0.05 0.06 0.03 0.07 -0.08 -0.19 0.01 0.01 0.00 0.11 -0.14 -0.24 -0.34 -0.10 0.11 -0.00 0.01 0.03 -0.01 0.01 -0.03 -0.01 -0.04 0.02 0.01 -0.01 -0.04 0.01 0.04 0.03 0.02 0.03 0.03 -0.02 0.03 0.02 -0.07 0.19 0.06 0.04 -0.09 0.02 0.01 -0.03 0.00 -0.12 0.11 0.14 -0.00 -0.01 0.00 -0.08 0.04 0.06 -0.01 -0.08 -0.07 0.03 0.06 -0.09 0.01 -0.00 0.00 -0.07 -0.14 -0.12 -0.02 0.02 -0.04 0.26 0.02 0.80 -0.00 -0.01 -0.01 0.14 0.00 0.04 -0.10 0.07 0.03 0.01 0.00 0.00 -0.02 -0.04 -0.03 -0.03 0.05 0.07 -0.00 0.00 -0.01 -0.05 0.13 0.07 0.18 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.12 -0.08 -0.05 -0.07 0.03 -0.14 0.35 0.21 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.09 -0.13 -0.01 0.01 -0.02 0.37 -0.11 -0.06 0.14 -0.02 0.08 -0.07 -0.22 0.36 0.03 -0.00 -0.00 -0.06 -0.27 -0.29 0.00 -0.00 0.01 -0.01 0.01 -0.06 -0.03 0.02 0.01 -0.02 -0.21 0.23 0.12 -0.11 -0.22 -0.00 0.01 -0.01 0.02 0.05 0.06 0.01 -0.04 0.04 -0.00 -0.01 0.00 0.01 0.14 -0.12 0.05 0.05 -0.07 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.09 0.02 0.07 0.09 -0.04 0.04 -0.13 0.06 0.00 0.02 0.03 0.01 0.00 -0.01 -0.04 -0.15 0.21 -0.01 -0.01 -0.01 -0.01 -0.08 -0.14 -0.23 0.06 -0.11 0.18 0.04 0.32 0.00 0.01 0.00 0.15 -0.01 -0.13 -0.00 0.00 -0.01 -0.00 -0.02 0.06 -0.00 0.02 0.00 -0.09 -0.03 0.00 0.11 -0.07 -0.03 -0.02 -0.00 -0.04 0.08 0.12 0.07 -0.10 -0.09 0.64 0.01 0.01 -0.01 0.00 -0.24 0.14 -0.15 -0.09 0.12 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.06 -0.05 0.05 0.04 -0.14 0.00 -0.01 -0.04 -0.06 -0.02 -0.01 0.01 0.09 0.16 -0.32 -0.00 -0.02 -0.00 -0.11 -0.02 -0.05 0.30 -0.04 0.19 0.14 0.09 0.10 -0.00 0.00 -0.01 0.00 0.14 0.17 -0.00 -0.00 0.01 0.02 0.03 -0.05 0.01 -0.02 0.01 0.03 0.10 -0.10 -0.18 0.14 -0.01 -0.00 -0.01 -0.03 0.02 0.05 0.07 -0.09 -0.02 0.49 -0.01 -0.02 0.01 0.02 0.33 -0.26 0.17 0.12 -0.18 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.07 -0.01 0.05 0.06 -0.03 -0.16 0.27 0.36 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.07 0.10 -0.01 -0.01 -0.02 0.00 0.09 0.17 -0.12 0.05 -0.03 0.21 0.13 0.18 0.03 -0.02 -0.05 -0.30 0.27 0.57 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.01 0.00 0.01 -0.12 -0.02 -0.03 0.11 -0.10 -0.09 0.01 -0.01 -0.02 -0.06 -0.02 0.19 0.00 0.02 -0.09 0.01 -0.00 0.01 0.03 0.03 -0.09 -0.06 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.21 -0.10 -0.13 -0.15 0.06 -0.03 0.04 0.11 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.21 -0.18 -0.01 -0.00 -0.00 0.25 0.11 0.30 0.23 -0.08 0.08 -0.13 -0.06 -0.16 0.01 -0.00 -0.01 -0.05 0.07 0.13 0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.02 0.05 -0.08 0.11 -0.09 0.16 0.01 -0.00 -0.01 -0.04 -0.05 -0.02 -0.08 0.07 0.27 -0.01 0.02 -0.03 -0.12 -0.32 0.49 0.03 -0.07 0.09 0.03 0.04 -0.00 -0.20 0.20 -0.02 -0.09 -0.19 0.20 0.26 0.09 0.06 -0.00 -0.15 -0.26 -0.03 -0.28 -0.14 0.05 -0.18 -0.19 0.01 0.02 -0.05 -0.02 0.03 -0.00 -0.01 0.01 0.00 0.01 0.13 -0.12 0.01 -0.00 -0.00 -0.14 -0.01 -0.07 0.05 0.07 0.12 0.23 0.14 0.20 0.00 0.00 0.01 0.04 -0.11 -0.17 -0.00 0.00 0.01 -0.04 -0.01 -0.07 0.00 0.00 -0.01 0.03 -0.05 0.06 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.06 0.08 0.04 0.11 -0.09 -0.34 -0.01 -0.00 -0.01 -0.08 -0.09 0.25 0.09 0.02 -0.03 -0.00 -0.01 0.02 0.02 -0.02 0.00 0.01 0.02 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 0.01 0.04 -0.24 0.16 0.04 0.10 0.05 -0.03 0.07 0.03 0.00 -0.07 -0.08 -0.01 -0.01 0.01 0.18 0.00 -0.36 0.00 -0.01 -0.00 -0.32 -0.06 -0.23 0.15 0.10 0.22 0.25 0.17 0.17 0.01 -0.00 0.00 -0.00 -0.06 -0.06 -0.01 0.00 0.01 0.07 0.05 0.06 0.01 0.02 0.00 -0.08 -0.05 0.02 0.07 -0.04 -0.10 -0.01 -0.00 0.01 0.02 0.04 0.05 0.07 -0.06 -0.24 -0.01 0.00 -0.03 -0.12 -0.22 0.41 0.09 0.01 -0.03 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.03 0.04 -0.16 -0.06 -0.02 0.07 0.08 -0.16 -0.15 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.02 -0.04 0.19 0.19 0.44 0.10 -0.16 -0.10 0.40 0.23 0.39 -0.02 0.01 0.01 0.11 -0.03 -0.12 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.18 0.01 0.05 -0.06 0.04 0.24 -0.02 -0.00 0.00 0.07 0.11 0.07 0.09 -0.12 -0.24 -0.00 0.01 0.00 0.02 0.01 -0.04 0.00 -0.02 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.02 0.01 -0.00 -0.09 0.21 0.21 -0.17 0.02 -0.04 -0.04 -0.00 -0.08 -0.08 0.02 0.00 0.00 0.26 -0.34 -0.22 -0.01 0.01 -0.01 0.27 0.08 0.25 -0.30 0.45 0.27 -0.09 -0.06 -0.03 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.08 0.05 0.11 -0.00 -0.01 -0.01 0.06 0.03 -0.02 -0.03 0.02 0.12 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.05 -0.01 -0.02 0.00 -0.04 0.07 0.05 0.14 0.10 -0.15 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.01 0.07 -0.02 -0.02 -0.04 -0.23 0.01 -0.01 -0.02 -0.02 0.12 0.09 0.02 -0.05 -0.03 -0.34 0.57 0.24 -0.00 -0.01 -0.00 -0.06 0.01 0.00 -0.20 0.40 0.30 0.09 0.06 0.05 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.01 -0.00 -0.10 -0.07 -0.15 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.02 0.01 0.02 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.02 -0.04 -0.00 -0.02 -0.00 -0.05 0.02 0.10 0.11 0.09 -0.14 -0.11 -0.04 0.62 0.00 0.01 -0.04 0.04 0.08 -0.14 0.01 0.00 -0.04 0.01 -0.14 -0.16 0.16 -0.02 -0.41 -0.09 0.06 -0.22 0.01 0.02 -0.08 -0.00 -0.02 -0.01 -0.04 0.05 0.02 0.06 -0.13 -0.07 0.02 0.01 0.03 0.04 0.00 -0.00 0.02 -0.06 -0.09 0.01 0.02 -0.07 0.01 -0.00 0.01 -0.01 -0.09 -0.08 -0.01 0.00 -0.01 0.04 0.01 0.11 0.01 -0.00 0.01 -0.22 0.18 -0.28 -0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 0.10 0.01 0.01 0.00 0.03 -0.03 -0.05 -0.04 0.03 -0.06 -0.02 0.08 0.05 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.02 0.01 -0.08 0.05 -0.00 0.01 -0.00 0.05 -0.18 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.04 -0.00 0.01 0.01 -0.00 -0.03 -0.03 -0.08 -0.01 0.03 0.01 -0.09 -0.10 0.01 -0.02 0.01 -0.03 -0.01 0.22 0.24 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.50 -0.40 0.61 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.06 -0.01 0.01 -0.00 -0.02 -0.05 0.07 0.07 -0.02 0.03 -0.06 0.52 -0.01 0.08 -0.13 0.01 -0.01 -0.07 0.05 -0.04 -0.05 -0.01 0.00 -0.07 -0.07 0.06 -0.33 0.14 -0.00 -0.01 0.23 -0.06 0.16 0.13 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.08 0.09 0.05 -0.00 0.02 -0.00 0.16 0.06 0.14 0.02 0.01 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.14 -0.14 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 0.01 -0.01 0.01 -0.32 0.26 -0.40 0.03 -0.03 -0.01 0.01 -0.00 0.00 0.05 0.04 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.06 -0.04 0.06 0.38 0.02 0.09 -0.06 0.05 -0.01 -0.02 -0.00 0.00 -0.13 -0.05 -0.03 0.03 -0.01 -0.04 -0.24 -0.18 0.75 -0.09 -0.04 -0.24 0.00 0.00 -0.01 -0.03 0.05 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.19 0.07 0.17 0.04 -0.05 -0.04 -0.03 -0.05 0.06 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.11 0.08 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.01 -0.03 0.02 -0.01 0.61 -0.53 -0.20 -0.19 -0.07 -0.01 0.02 0.04 -0.00 -0.01 -0.01 0.01 0.02 0.00 0.10 -0.17 -0.04 0.01 -0.02 0.02 -0.29 -0.07 -0.20 -0.09 0.07 -0.01 0.14 0.11 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 -0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 -0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.06 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.04 0.23 -0.22 -0.43 0.34 0.48 -0.40 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.03 -0.01 0.02 -0.09 0.20 -0.03 -0.00 0.01 0.01 0.02 -0.03 -0.04 0.23 -0.25 -0.07 -0.06 -0.02 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.02 -0.03 0.05 0.10 -0.03 0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.02 -0.02 0.21 -0.33 -0.37 0.01 0.03 0.78 -0.00 0.01 -0.01 -0.02 0.05 0.02 0.01 -0.01 -0.03 -0.08 0.05 0.10 -0.00 0.01 0.01 0.06 -0.02 -0.01 -0.06 0.16 0.11 -0.07 -0.02 -0.07 -0.00 -0.00 0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.02 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.09 -0.06 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.08 -0.05 -0.04 0.01 0.00 0.01 0.04 0.06 -0.05 -0.01 -0.01 0.00 0.11 0.06 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.12 0.09 -0.02 0.06 -0.05 -0.09 -0.01 -0.07 0.00 0.45 0.44 0.07 -0.33 0.63 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.25 0.59 0.11 0.01 -0.00 0.01 0.01 0.03 -0.07 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.07 -0.02 -0.06 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.07 -0.00 0.56 0.48 -0.11 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.02 0.01 0.01 -0.06 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.00 0.01 0.11 -0.06 -0.04 -0.02 0.00 -0.01 0.07 0.11 -0.07 -0.01 -0.00 0.01 0.06 0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.01 0.03 0.57 0.46 -0.14 0.29 -0.26 -0.40 -0.00 0.02 -0.00 -0.10 -0.10 -0.02 0.08 -0.16 0.03 -0.01 0.01 0.00 0.03 -0.10 -0.06 0.11 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.06 0.03 -0.02 0.08 -0.06 0.01 -0.07 0.03 -0.03 0.08 0.02 -0.03 0.02 -0.05 -0.12 -0.40 0.49 -0.01 -0.00 0.01 0.09 -0.05 -0.05 0.55 0.09 0.43 0.06 0.09 -0.06 0.00 0.01 -0.00 -0.07 -0.04 -0.00 -0.00 -0.01 -0.00 0.07 0.05 0.00 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.01 -0.03 0.03 0.06 -0.02 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.02 0.07 -0.33 0.21 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.00 0.01 0.15 -0.09 -0.09 -0.05 0.01 -0.02 0.07 0.12 -0.10 0.02 0.03 -0.01 -0.36 -0.23 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.10 -0.05 0.01 -0.02 0.02 0.05 0.00 -0.01 0.00 0.03 0.03 0.01 -0.03 0.07 -0.04 -0.04 0.03 0.01 0.17 -0.43 -0.30 0.50 -0.02 0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.02 -0.05 -0.02 0.04 -0.17 0.09 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.03 0.07 -0.10 -0.04 -0.01 0.03 0.46 -0.24 -0.23 -0.11 -0.02 -0.10 0.23 0.38 -0.29 0.01 0.02 -0.01 -0.17 -0.09 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.07 -0.03 0.03 0.03 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.02 -0.03 -0.03 0.03 -0.02 -0.01 -0.11 0.30 0.18 -0.34 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.04 -0.03 -0.03 -0.10 0.44 -0.23 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.02 0.27 -0.15 -0.14 0.00 0.01 0.01 0.14 0.23 -0.17 -0.02 -0.04 0.01 0.43 0.29 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.17 -0.15 0.05 -0.07 0.06 0.11 -0.00 0.01 -0.00 -0.05 -0.05 -0.02 0.05 -0.10 0.03 -0.02 0.01 0.01 0.09 -0.22 -0.16 0.26 -0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.04 -0.30 0.50 0.19 0.55 0.38 0.36 -0.00 0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.05 0.14 -0.02 -0.00 -0.01 0.00 -0.01 -0.02 -0.03 0.02 -0.05 -0.01 0.08 0.07 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.05 0.00 -0.13 0.02 0.00 -0.67 0.70 0.11 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.05 -0.05 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.05 0.07 -0.07 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.02 0.01 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.86 0.31 0.36 -0.09 0.11 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.03 -0.01 -0.01 0.01 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.01 0.01 0.00 0.05 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.09 0.05 -0.01 -0.03 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.06 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.31 0.64 0.68 -0.05 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 0.05 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.04 -0.11 -0.05 -0.04 0.00 0.00 -0.00 -0.01 -0.05 0.02 0.41 0.65 -0.60 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.11 0.02 0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.00 -0.05 -0.03 -0.02 0.83 0.32 0.41 0.00 0.00 -0.00 -0.01 -0.05 0.03 0.02 0.06 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.06 0.08 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.07 0.01 0.02 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.05 0.02 0.03 -0.02 -0.04 0.03 0.17 0.82 -0.44 0.03 0.05 -0.05 0.14 -0.16 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.06 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.18 -0.04 -0.07 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.04 -0.02 0.01 0.02 -0.02 -0.18 0.18 0.07 0.01 -0.01 0.01 -0.09 0.15 -0.12 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.14 0.12 -0.04 0.79 0.41 0.15 0.01 0.00 0.00 -0.13 -0.03 -0.05 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.01 -0.02 -0.01 -0.00 0.01 0.03 0.15 -0.08 -0.05 -0.07 0.07 0.12 -0.12 -0.05 0.00 -0.01 0.00 -0.05 0.08 -0.07 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.05 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.01 0.14 0.07 0.03 -0.05 -0.00 -0.01 0.85 0.17 0.31 -0.02 -0.14 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.20 0.05 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 -0.04 -0.13 0.08 0.01 0.01 -0.01 0.42 -0.41 -0.17 0.01 -0.03 0.02 -0.32 0.51 -0.40 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.07 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.15 -0.03 -0.05 0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.29 -0.08 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.01 -0.04 -0.14 0.08 0.00 0.00 -0.00 0.46 -0.45 -0.20 0.00 0.03 -0.01 0.24 -0.38 0.31 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.03 0.02 -0.01 0.28 0.14 0.05 0.00 -0.00 0.00 -0.07 -0.01 -0.03 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.01 -0.01 0.26 0.09 -0.07 0.01 0.00 0.00 -0.09 -0.04 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 -0.01 -0.61 0.70 0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.85 0.28 0.19 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.06 -0.06 -0.03 -0.06 -0.00 -0.02 0.12 -0.25 0.19 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.10 0.05 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.09 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.10 0.03 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.05 -0.04 0.17 0.01 0.04 -0.03 0.79 0.56 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.00 -0.04 0.02 0.05 0.62 0.78 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.05 -0.04 0.01 -0.68 0.68 -0.19 -0.14 -0.10 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.86 0.38 -0.22 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.01 0.02 0.15 -0.22 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 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 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2455.60601 3935.68631 4973.58071 0.99992 -0.0128 -0.00151 0.01278 0.99982 -0.01421 0.00169 0.01419 0.9999 asymmetric 1 0.03527 0.02201 0.01741 0.73495 0.45856 0.36287 568117.7 48.86 73.86 82.28 96.82 107.87 128.01 137.87 157.89 161.56 198.72 207.37 240.62 257.00 277.66 290.75 294.76 311.23 329.23 375.53 388.68 402.89 416.42 418.44 466.18 492.52 520.99 535.84 566.26 583.04 651.35 685.46 718.87 727.74 731.24 743.39 767.21 789.38 869.69 934.16 938.02 986.62 1039.83 1064.51 1083.79 1160.43 1185.35 1288.37 1376.31 1446.38 1472.82 1530.78 1595.67 1865.51 1967.22 2334.02 2339.46 2359.92 2422.12 2433.73 2437.98 2470.61 2573.32 3028.09 4087.79 4707.40 4943.36 5089.69 5141.84 5217.18 5249.62 5277.85 5323.75 5354.80 5415.48 5487.19 5577.16 5586.99 5609.10 0.216385 0.238832 0.239776 0.166315 -936.298854 -936.276407 -936.275462 -936.348923 149.869 78.138 154.611 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.241 148.092 72.176 80.411 1 0.594 1.983 5.584 2 0.596 1.977 4.765 3 0.596 1.975 4.552 4 0.598 1.970 4.231 5 0.599 1.966 4.018 6 0.602 1.957 3.683 7 0.603 1.952 3.537 8 0.606 1.941 3.274 9 0.607 1.939 3.229 10 0.614 1.915 2.830 11 0.616 1.909 2.748 12 0.624 1.883 2.466 13 0.629 1.869 2.343 14 0.635 1.850 2.199 15 0.639 1.837 2.114 16 0.640 1.833 2.089 17 0.645 1.816 1.990 18 0.651 1.797 1.888 19 0.669 1.744 1.655 20 0.674 1.728 1.595 21 0.680 1.711 1.534 22 0.686 1.693 1.477 23 0.687 1.691 1.469 24 0.709 1.627 1.290 25 0.721 1.591 1.201 26 0.736 1.550 1.113 27 0.744 1.529 1.070 28 0.761 1.484 0.987 29 0.770 1.459 0.944 30 0.811 1.355 0.788 31 0.833 1.302 0.720 32 0.855 1.251 0.659 33 0.861 1.237 0.644 34 0.863 1.232 0.638 35 0.872 1.213 0.618 36 0.888 1.176 0.580 37 0.904 1.143 0.547 38 0.963 1.022 0.442 0.316484e-76 -76.499648 -176.146948 0.107218e+24 23.030267 53.029150 0.105039e-90 -90.978649 -209.486080 1 0.609563e+01 0.785018 1.807572 2 0.402627e+01 0.604902 1.392839 3 0.361218e+01 0.557769 1.284310 4 0.306590e+01 0.486558 1.120342 5 0.274893e+01 0.439163 1.011211 6 0.231136e+01 0.363867 0.837836 7 0.214337e+01 0.331097 0.762378 8 0.186647e+01 0.271021 0.624049 9 0.182309e+01 0.260809 0.600534 10 0.147297e+01 0.168193 0.387278 11 0.140918e+01 0.148966 0.343007 12 0.120610e+01 0.081383 0.187392 13 0.112496e+01 0.051135 0.117743 14 0.103597e+01 0.015346 0.035335 15 0.985912e+00 -0.006162 -0.014189 16 0.971451e+00 -0.012579 -0.028964 17 0.915832e+00 -0.038184 -0.087922 18 0.861175e+00 -0.064909 -0.149458 19 0.743793e+00 -0.128548 -0.295993 20 0.715346e+00 -0.145484 -0.334990 21 0.686576e+00 -0.163311 -0.376038 22 0.660941e+00 -0.179837 -0.414091 23 0.657251e+00 -0.182269 -0.419689 24 0.578779e+00 -0.237487 -0.546834 25 0.541632e+00 -0.266296 -0.613169 26 0.505472e+00 -0.296303 -0.682264 27 0.488032e+00 -0.311551 -0.717373 28 0.454995e+00 -0.341994 -0.787469 29 0.438143e+00 -0.358384 -0.825210 30 0.377966e+00 -0.422547 -0.972951 31 0.352123e+00 -0.453305 -1.043774 32 0.329050e+00 -0.482738 -1.111546 33 0.323254e+00 -0.490456 -1.129316 34 0.321006e+00 -0.493486 -1.136295 35 0.313356e+00 -0.503963 -1.160417 36 0.299017e+00 -0.524304 -1.207255 37 0.286407e+00 -0.543016 -1.250340 38 0.245894e+00 -0.609252 -1.402855 0.355850e+09 8.551266 19.690019 1 0.661610e+01 0.820602 1.889506 2 0.455719e+01 0.658697 1.516707 3 0.414662e+01 0.617694 1.422293 4 0.360641e+01 0.557075 1.282712 5 0.329403e+01 0.517728 1.192112 6 0.286482e+01 0.457098 1.052506 7 0.270091e+01 0.431511 0.993590 8 0.243228e+01 0.386014 0.888829 9 0.239041e+01 0.378473 0.871467 10 0.205552e+01 0.312921 0.720526 11 0.199525e+01 0.299998 0.690771 12 0.180563e+01 0.256629 0.590911 13 0.173107e+01 0.238314 0.548738 14 0.165032e+01 0.217567 0.500967 15 0.160545e+01 0.205597 0.473405 16 0.159257e+01 0.202100 0.465352 17 0.154343e+01 0.188487 0.434008 18 0.149580e+01 0.174874 0.402663 19 0.139623e+01 0.144957 0.333775 20 0.137277e+01 0.137596 0.316827 21 0.134935e+01 0.130123 0.299619 22 0.132876e+01 0.123446 0.284246 23 0.132582e+01 0.122485 0.282031 24 0.126484e+01 0.102037 0.234948 25 0.123713e+01 0.092416 0.212797 26 0.121099e+01 0.083139 0.191435 27 0.119870e+01 0.078709 0.181234 28 0.117603e+01 0.070419 0.162147 29 0.116481e+01 0.066254 0.152556 30 0.112678e+01 0.051841 0.119368 31 0.111155e+01 0.045928 0.105754 32 0.109856e+01 0.040824 0.094000 33 0.109539e+01 0.039570 0.091114 34 0.109418e+01 0.039087 0.090002 35 0.109008e+01 0.037457 0.086249 36 0.108259e+01 0.034464 0.079356 37 0.107622e+01 0.031901 0.073455 38 0.105719e+01 0.024154 0.055617 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.248182e+07 6.394770 14.724502 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8812 -0.9652 0.5975 3.0967 -51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592 17.7633 -2.3000 -15.4633 3.0424 2.4034 -1.4592 -27.7454 -3.9763 -14.5359 59.5318 -41.6633 20.6980 -5.2257 -11.1497 8.2490 -4.4790 -1400.8307 -1025.9503 -552.5060 59.1407 33.9078 49.4592 11.7278 15.7893 -5.6520 -356.8278 -495.2370 -278.0492 -17.5848 13.4111 -0.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5152385 1.206E-9 1.706E-5 0.2163846 0.238832 -936.2764065 -936.2754624 -936.3489233 3.0002556,8.3079945,-11.3082501,7.5219705,-1.3515379,1.6981357 C01 [X(B1F3H16O8)] 1.0805683 0.5627935 -0.002654 1.8817698 0.0745179 -0.0480477 0.1043567 1.9784459 0.0406081 -0.1145105 0.0610906 1.7902204 -1.1786732 -0.143568 0.1609438 -0.1284624 -0.5791426 -0.015324 0.1799907 -0.0188055 -0.485784 -0.646045 0.1703616 -0.0800198 0.1342925 -0.9377084 0.2024169 -0.0659435 0.2415353 -0.6345308 -0.7008083 -0.3324683 -0.0176385 -0.331943 -1.0306063 -0.1219211 -0.0245225 -0.1632113 -0.4884095 -1.2603429 -0.2900738 0.1616845 -0.2686209 -0.8799076 -0.1646638 0.2029843 -0.1874767 -1.0396564 0.5158701 0.4091178 0.1808737 0.4417686 0.9817016 0.238128 0.1972884 0.2428099 0.3518493 1.4839639 0.1496653 -0.4074661 0.0632371 0.2751443 -0.0594684 -0.3887522 -0.0865013 0.3770578 0.3144487 0.1260902 -0.0187117 0.0806983 0.4073088 -0.0632635 -0.0115123 -0.0523826 0.3474985 0.3342209 0.0602286 0.0292501 0.0051344 0.1964304 -0.0086765 0.0194359 -0.0304555 0.3227367 -1.07206 -0.1072283 0.1952756 -0.0721225 -0.9491896 0.027919 0.1996215 0.0443838 -0.6579748 0.3183366 0.1305426 0.0100613 0.1655831 0.6526165 0.2003081 0.0332078 0.2154153 0.3944833 -0.8152327 -0.053647 -0.0651648 -0.0970985 -0.9100219 -0.1299116 -0.0725229 -0.1503126 -0.6695936 0.428999 -0.2221244 0.1016504 -0.1896995 0.4826928 -0.0677732 0.0868279 -0.0542995 0.3440609 0.2909131 -0.0516877 -0.0331168 -0.0482816 0.7234874 -0.2255983 -0.0391274 -0.2368224 0.3880655 0.4729885 -0.0024961 -0.1294005 -0.0302812 0.2395827 0.0560299 -0.1209868 0.0415722 0.4438606 -0.7409476 0.0182387 0.1127497 0.0201407 -0.5980645 -0.0256794 0.1095453 -0.0126203 -0.8201066 0.492936 -0.0896878 0.0628588 -0.0482994 0.3147201 -0.0690739 0.0751368 -0.0819858 0.3343028 -0.6977336 -0.1931661 -0.0466659 -0.1511736 -0.6127277 -0.0590096 -0.0596949 -0.087315 -0.6766606 0.5193247 0.1870689 -0.0257218 0.145972 0.322761 -0.0393349 -0.0430134 -0.0338219 0.3249742 -0.8641074 0.0823045 0.0633176 0.0586578 -0.6460458 -0.07381 0.0820698 -0.1368043 -0.8154036 0.4606254 -0.1236813 -0.2580993 -0.1343682 0.3124903 0.1895839 -0.2841419 0.1944954 0.7004113 0.3075215 -0.0260149 0.0117096 -0.0030122 0.2193913 0.0068211 0.0091734 0.0691271 0.2931396 -0.7348273 -0.0693747 -0.003132 -0.12377 -0.6470859 0.0514709 -0.0213437 0.0482266 -0.6952364 0.2574207 0.0250993 0.0143451 0.080602 0.2848526 -0.0238146 0.0324806 -0.0170723 0.3206245 0.4663418 0.209914 0.0178679 0.2445505 0.4797324 0.0003907 0.0352792 0.0161711 0.3014372 -0.6358459 -0.0255994 -0.0724898 -0.0098447 -0.8885106 0.0912916 -0.1005971 0.1060187 -0.5803066 0.4592494 0.1442367 0.0323809 0.1664391 0.4756921 0.0331746 0.0592574 0.0692161 0.2608349 0.3416938 -0.0565683 0.0507057 -0.074455 0.3319607 0.0091801 0.02437 -0.000175 0.2681055 88.5461093|5.5987145|88.3503027|-3.6173635|1.5645969|74.618503 -0.000022706 -0.000006379 0.000017560 0.000006712 -0.000017815 -0.000017157 -0.000006609 -0.000010534 0.000004244 0.000014890 0.000020442 -0.000006766 -0.000012734 -0.000038648 -0.000037507 -0.000007947 0.000020039 -0.000002468 0.000004082 0.000023820 0.000042143 0.000009236 0.000005695 -0.000002862 0.000023591 -0.000013210 -0.000003479 -0.000022533 0.000017971 -0.000019068 0.000013557 -0.000011918 -0.000003608 0.000015246 -0.000009408 0.000002952 -0.000004329 -0.000001242 -0.000016872 0.000011901 -0.000024985 0.000017805 -0.000001066 0.000009590 0.000003872 -0.000008447 0.000022958 -0.000014870 -0.000018575 -0.000025271 0.000015029 -0.000036357 0.000022663 0.000010493 0.000013383 0.000000844 -0.000008797 -0.000025070 0.000017247 0.000020570 0.000023985 -0.000018319 -0.000001005 -0.000003629 -0.000005199 -0.000004587 0.000009710 0.000001854 -0.000004042 -0.000003532 0.000007069 -0.000009836 0.000014693 0.000010462 0.000022493 -0.000043881 0.000013380 0.000011642 0.000025713 0.000002226 -0.000016296 0.000030717 -0.000013335 0.000000417 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; Gaussian 16 5-May-2023 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF23 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 56 958.0794380235 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) -0.0309968829 0.000000 1.406272 0.000000 1.424489 2.301358 0.000000 1.391150 2.318546 2.302924 0.000000 1.492053 2.345736 2.388132 2.339212 0.000000 2.127602 2.589052 2.714239 3.252301 1.017430 0.000000 2.167300 3.307955 2.732316 2.630619 1.064117 1.703904 0.000000 3.016466 3.107960 1.957190 4.134374 3.730131 3.520517 4.226304 0.000000 4.445923 5.624172 4.922124 3.376603 4.486968 5.452311 3.886018 6.862245 0.000000 3.355243 4.634469 3.570444 3.494452 2.478388 2.976408 1.416634 5.073587 3.467936 0.000000 3.485076 4.831308 3.742491 3.233745 2.921594 3.637667 1.944971 5.456648 2.520272 0.979972 0.000000 3.437093 3.507367 3.664012 4.710687 2.574544 1.558508 3.106926 3.653958 6.959723 4.131712 4.944469 0.000000 3.782080 4.027408 3.644322 5.072990 3.033775 2.101464 3.356939 3.374140 7.177614 4.149638 5.005392 0.977640 0.000000 3.513956 4.813911 3.327493 3.827493 2.833589 3.159742 1.896845 4.622818 4.006779 0.985172 1.580934 4.106248 3.898716 0.000000 3.530518 3.229039 3.751691 4.869751 3.010635 2.075499 3.752799 3.415142 7.479254 4.907673 5.644696 0.972625 1.555536 4.872013 0.000000 3.784170 3.709056 2.850304 5.000821 4.281629 3.855473 4.803899 0.969451 7.726892 5.652523 6.149194 3.579601 3.185056 5.161721 3.230098 0.000000 3.740686 3.335393 3.142071 5.027039 4.199141 3.684235 4.896952 1.528957 7.981850 5.927004 6.451946 3.274654 3.097383 5.573302 2.692402 0.972326 0.000000 3.713306 4.988506 4.050804 2.801578 3.774906 4.711496 3.138708 5.968651 0.961251 2.732178 1.803404 6.187379 6.337868 3.162627 6.710774 6.821889 7.118714 0.000000 2.966836 4.156442 3.442575 1.888883 3.298512 4.284515 2.919121 5.395972 1.550515 2.968831 2.224192 5.802447 6.028630 3.392464 6.209245 6.281334 6.503708 0.970289 0.000000 4.487889 4.947453 3.733271 5.699649 4.115337 3.452656 4.186878 2.997385 7.584706 4.593784 5.372576 2.791143 1.849777 3.956996 3.119334 2.669889 3.106365 6.655630 6.441125 0.000000 4.200952 4.492654 3.317479 5.452006 4.145756 3.539198 4.396360 2.156462 7.671313 4.984025 5.664219 2.967229 2.184571 4.372628 3.013339 1.700942 2.230767 6.733054 6.397356 0.992806 0.000000 5.446419 5.862397 4.644118 6.654118 5.053607 4.352942 5.084721 3.717088 8.442861 5.379081 6.177123 3.513203 2.543827 4.690431 3.796389 3.226509 3.679786 7.511071 7.344573 0.962157 1.577025 0.000000 3.642578 2.714346 3.800345 4.911611 3.874238 3.287922 4.824483 3.048917 8.051532 6.115500 6.656927 2.840689 3.236836 6.063301 1.936959 2.857548 1.945795 7.307898 6.606055 4.205004 3.633584 4.855218 0.000000 4.435105 3.328691 4.681781 5.620833 4.690312 4.119579 5.679355 3.877896 8.826988 7.004699 7.532897 3.602604 4.054588 6.997194 2.649915 3.619161 2.655413 8.124480 7.383470 5.055335 4.473460 5.629036 0.962172 0.000000 2.891331 1.790976 3.270858 4.064437 3.325689 2.966619 4.336917 2.972566 7.290588 5.685226 6.116689 3.010081 3.520149 5.724627 2.281525 3.094455 2.324214 6.592623 5.832732 4.535121 3.975165 5.305799 0.975170 1.559169 0.000000 3.803011 4.950742 2.949804 4.418156 3.567044 3.617439 3.034255 3.609270 5.257824 2.716037 3.174144 4.146609 3.601046 1.779471 4.745324 4.040421 4.690187 4.320963 4.373275 2.862888 3.166742 3.498401 5.717247 6.678702 5.545177 0.000000 3.985257 4.939164 3.124095 4.854789 3.640598 3.416561 3.288114 3.307753 6.067181 3.222804 3.864130 3.579109 2.878740 2.368057 4.156628 3.520995 4.149835 5.128821 5.095400 1.916606 2.353500 2.532796 5.229288 6.176685 5.214121 0.974271 0.000000 3.165574 4.295886 2.123984 3.756848 3.295600 3.468673 2.952607 2.930224 4.998495 2.942399 3.232318 4.157933 3.718953 2.168838 4.603130 3.531715 4.193403 4.038369 3.915004 3.073622 3.074875 3.817302 5.271101 6.224257 5.005594 0.966353 1.528471 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:-.5729,-1.2255,-.1931;.3843,-2.2501,-.0849;-.1677,-.3263,-1.2209;-1.8396,-1.7251,-.4781;-.6323,-.5092,1.1144;.2654,-.1715,1.4541;-1.355,.27,1.1666;1.6802,.0217,-1.7638;-4.9551,-.483,-.0879;-2.2726,1.3487,1.1268;-3.0879,1.0174,.6957;1.6688,.36,1.8744;1.8653,1.1898,1.3962;-1.8462,1.9759,.498;2.3344,-.2826,1.5742;2.5809,.3336,-1.587;2.9689,-.3711,-1.0409;-4.1057,-.0873,-.3023;-3.4963,-.8179,-.4926;2.0577,2.4047,.0147;2.3644,1.7417,-.6577;2.666,3.1495,-.0142;2.9924,-1.6768,.4016;3.6436,-2.3618,.5818;2.1408,-2.124,.2411;-.7001,2.5354,-.7429;.2145,2.6735,-.437;-.6443,1.7423,-1.2922; 0.7349474 0.4585582 0.3628656 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= 1.52D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515238541925 -936.515238542 1 9.336451354125e+02 -4.136887244851e+03 1.308678429756e+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. PT71.200S Fri May 5 11:59:42 2023 -24.66496 -24.66295 -24.65941 -19.17142 -19.16947 -19.15541 -19.14508 -19.14472 -19.14173 -19.13648 -19.12910 -6.88249 -1.21992 -1.17844 -1.17437 -1.07250 -1.06115 -1.04831 -1.03858 -1.03253 -1.02830 -1.02338 -1.01344 -0.60846 -0.59329 -0.58793 -0.57281 -0.56633 -0.55716 -0.55391 -0.54994 -0.54333 -0.53365 -0.52084 -0.51306 -0.45858 -0.45256 -0.44197 -0.43841 -0.43458 -0.42542 -0.41800 -0.41394 -0.41022 -0.40529 -0.39190 -0.38851 -0.38791 -0.37628 -0.36479 -0.35137 -0.34440 -0.34242 -0.33698 -0.33548 -0.32239 -0.02103 0.00031 0.01099 0.03348 0.04684 0.04902 0.06841 0.07950 0.08603 0.09438 0.10280 0.10513 0.12633 0.12791 0.13223 0.13800 0.14457 0.14728 0.15429 0.15907 0.16422 0.16673 0.17747 0.18392 0.18664 0.19243 0.19789 0.20739 0.20973 0.21272 0.21746 0.22288 0.22511 0.22776 0.23894 0.24218 0.24938 0.25479 0.25667 0.26111 0.26991 0.27147 0.27515 0.27847 0.28553 0.28931 0.29612 0.30208 0.31024 0.31475 0.32454 0.33727 0.35035 0.35999 0.36873 0.38386 0.38782 0.40879 0.41470 0.42063 0.43053 0.43748 0.44971 0.46784 0.48571 0.49422 0.49968 0.51188 0.51684 0.52663 0.53058 0.53408 0.54524 0.54938 0.55659 0.57126 0.58267 0.59849 0.60892 0.61101 0.62166 0.63115 0.63662 0.65184 0.65997 0.68587 0.69012 0.77287 0.91557 0.92063 0.93970 0.95110 0.95729 0.96002 0.96439 0.97725 0.98626 0.99193 1.00339 1.00790 1.02049 1.03176 1.03405 1.03810 1.03994 1.05114 1.06955 1.07146 1.08805 1.09664 1.10106 1.11707 1.16075 1.17790 1.21275 1.23643 1.25000 1.25060 1.26240 1.27104 1.27958 1.29749 1.30693 1.31165 1.32346 1.33972 1.35451 1.35862 1.36683 1.38018 1.38323 1.38616 1.39284 1.41221 1.41838 1.43275 1.44371 1.45749 1.46555 1.47978 1.49340 1.49683 1.50886 1.52425 1.54513 1.55161 1.55871 1.56524 1.57368 1.57963 1.61689 1.63521 1.65628 1.66249 1.68226 1.70444 1.71706 1.73114 1.75092 1.75325 1.76491 1.79106 1.82664 1.83754 1.87568 1.96773 1.99394 2.00531 2.01280 2.02255 2.06486 2.09310 2.11672 2.13351 2.16455 2.20438 2.22074 2.22894 2.24573 2.25714 2.28474 2.30635 2.32009 2.34858 2.36841 2.38908 2.40284 2.42723 2.46408 2.47514 2.50807 2.57847 2.60722 2.63902 2.65742 2.66902 2.68094 2.71688 2.72953 2.77287 2.81797 2.84855 2.87155 2.90710 3.03854 3.05926 3.09077 3.09923 3.10818 3.11346 3.11710 3.12549 3.14526 3.15158 3.16121 3.17076 3.19118 3.20920 3.23439 3.27624 3.28650 3.29889 3.30321 3.31938 3.32519 3.33876 3.36224 3.45085 3.60212 3.64505 3.67657 3.69784 3.70403 3.70531 3.72660 3.77341 3.78663 3.79666 3.81322 3.82029 3.83006 3.83496 3.87035 3.87269 3.87987 3.88491 3.89607 3.90616 3.91281 3.92534 3.93211 3.94680 3.96449 4.07346 4.22732 4.24326 4.38393 4.64175 4.66710 4.95079 4.96113 4.97996 5.00186 5.00951 5.01804 5.05446 5.09190 5.32703 5.35624 5.36963 5.39074 5.40579 5.42567 5.45507 5.55164 5.61605 5.62748 5.62989 5.64089 5.64942 5.65633 5.69318 5.81316 6.30785 6.31905 6.39327 6.42375 6.42718 6.46009 6.51713 6.62569 6.70987 14.54754 49.86056 49.87579 49.88344 49.89829 49.91441 49.91891 49.93901 49.96439 66.82129 66.83597 66.84398 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 0.964618 -0.389843 -0.447341 -0.358661 -0.896052 0.530597 0.556456 0.272768 0.285570 -0.720769 0.387447 -0.653593 0.354801 0.378693 0.331291 -0.562440 0.327021 -0.598887 0.295842 -0.753496 0.393531 0.311754 -0.673377 0.327646 0.292546 -0.551636 0.351617 0.243897 0.00000 2.8812 -0.9652 0.5975 3.0967 -51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592 17.7633 -2.3000 -15.4633 3.0424 2.4034 -1.4592 -27.7453 -3.9763 -14.5359 59.5318 -41.6633 20.6980 -5.2257 -11.1498 8.2490 -4.4790 -1400.8308 -1025.9503 -552.5060 59.1407 33.9078 49.4592 11.7278 15.7893 -5.6520 -356.8278 -495.2370 -278.0491 -17.5848 13.4111 -0.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-018 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5152385 RMSD=1.767e-09 Dipole=1.0805683,0.5627934,-0.0026536 Quadrupole=3.0002563,8.3079926,-11.3082489,7.5219695,-1.351539,1.6981332 PG=C01 [X(B1F3H16O8)] 0 0.3317658234 -1.0802055245 -0.6450767657 0 1.6997694237 -1.0439894903 -0.9688922132 0 -0.3319848358 -0.0290572004 -1.3405565273 0 -0.2483975322 -2.3010799567 -0.9739737657 0 0.2002762532 -0.8777133465 0.8273121754 0 0.6646426131 -0.0456804615 1.1840321906 0 -0.7956766673 -0.9234758671 1.1992382104 0 0.4828989343 1.6641109252 -1.8880390102 0 -3.0379469284 -3.8903905158 0.0719502913 0 -2.1537062687 -0.9065576669 1.6021277507 0 -2.5961058572 -1.6579101801 1.154806383 0 1.3545178772 1.2756526061 1.6391117036 0 0.7685438381 2.0358600654 1.4533719938 0 -2.4949046118 -0.0805589055 1.1875520425 0 2.1431421927 1.4075905644 1.0853399323 0 0.9172564523 2.5085566345 -1.6928992376 0 1.8238541273 2.2541165159 -1.4504985598 0 -2.814504478 -2.9659086482 -0.0673674908 0 -1.9689220358 -2.95064093 -0.5429917863 0 -0.3603691757 3.1898320925 0.5502783559 0 0.0917383578 3.1019738644 -0.3292347477 0 -0.4789363538 4.128950591 0.7227429705 0 3.17618877 1.1927608498 -0.538997425 0 4.1311920507 1.2076790761 -0.6552756592 0 2.8720867227 0.2950626045 -0.7683804723 0 -2.5015517102 1.339818672 0.115637045 0 -1.8993103685 2.06142152 0.3721495157 0 -2.0881323328 0.9604487274 -0.6711291046 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF23 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 56 958.0794380235 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) -0.0309968829 0.000000 1.406272 0.000000 1.424489 2.301358 0.000000 1.391150 2.318546 2.302924 0.000000 1.492053 2.345736 2.388132 2.339212 0.000000 2.127602 2.589052 2.714239 3.252301 1.017430 0.000000 2.167300 3.307955 2.732316 2.630619 1.064117 1.703904 0.000000 3.016466 3.107960 1.957190 4.134374 3.730131 3.520517 4.226304 0.000000 4.445923 5.624172 4.922124 3.376603 4.486968 5.452311 3.886018 6.862245 0.000000 3.355243 4.634469 3.570444 3.494452 2.478388 2.976408 1.416634 5.073587 3.467936 0.000000 3.485076 4.831308 3.742491 3.233745 2.921594 3.637667 1.944971 5.456648 2.520272 0.979972 0.000000 3.437093 3.507367 3.664012 4.710687 2.574544 1.558508 3.106926 3.653958 6.959723 4.131712 4.944469 0.000000 3.782080 4.027408 3.644322 5.072990 3.033775 2.101464 3.356939 3.374140 7.177614 4.149638 5.005392 0.977640 0.000000 3.513956 4.813911 3.327493 3.827493 2.833589 3.159742 1.896845 4.622818 4.006779 0.985172 1.580934 4.106248 3.898716 0.000000 3.530518 3.229039 3.751691 4.869751 3.010635 2.075499 3.752799 3.415142 7.479254 4.907673 5.644696 0.972625 1.555536 4.872013 0.000000 3.784170 3.709056 2.850304 5.000821 4.281629 3.855473 4.803899 0.969451 7.726892 5.652523 6.149194 3.579601 3.185056 5.161721 3.230098 0.000000 3.740686 3.335393 3.142071 5.027039 4.199141 3.684235 4.896952 1.528957 7.981850 5.927004 6.451946 3.274654 3.097383 5.573302 2.692402 0.972326 0.000000 3.713306 4.988506 4.050804 2.801578 3.774906 4.711496 3.138708 5.968651 0.961251 2.732178 1.803404 6.187379 6.337868 3.162627 6.710774 6.821889 7.118714 0.000000 2.966836 4.156442 3.442575 1.888883 3.298512 4.284515 2.919121 5.395972 1.550515 2.968831 2.224192 5.802447 6.028630 3.392464 6.209245 6.281334 6.503708 0.970289 0.000000 4.487889 4.947453 3.733271 5.699649 4.115337 3.452656 4.186878 2.997385 7.584706 4.593784 5.372576 2.791143 1.849777 3.956996 3.119334 2.669889 3.106365 6.655630 6.441125 0.000000 4.200952 4.492654 3.317479 5.452006 4.145756 3.539198 4.396360 2.156462 7.671313 4.984025 5.664219 2.967229 2.184571 4.372628 3.013339 1.700942 2.230767 6.733054 6.397356 0.992806 0.000000 5.446419 5.862397 4.644118 6.654118 5.053607 4.352942 5.084721 3.717088 8.442861 5.379081 6.177123 3.513203 2.543827 4.690431 3.796389 3.226509 3.679786 7.511071 7.344573 0.962157 1.577025 0.000000 3.642578 2.714346 3.800345 4.911611 3.874238 3.287922 4.824483 3.048917 8.051532 6.115500 6.656927 2.840689 3.236836 6.063301 1.936959 2.857548 1.945795 7.307898 6.606055 4.205004 3.633584 4.855218 0.000000 4.435105 3.328691 4.681781 5.620833 4.690312 4.119579 5.679355 3.877896 8.826988 7.004699 7.532897 3.602604 4.054588 6.997194 2.649915 3.619161 2.655413 8.124480 7.383470 5.055335 4.473460 5.629036 0.962172 0.000000 2.891331 1.790976 3.270858 4.064437 3.325689 2.966619 4.336917 2.972566 7.290588 5.685226 6.116689 3.010081 3.520149 5.724627 2.281525 3.094455 2.324214 6.592623 5.832732 4.535121 3.975165 5.305799 0.975170 1.559169 0.000000 3.803011 4.950742 2.949804 4.418156 3.567044 3.617439 3.034255 3.609270 5.257824 2.716037 3.174144 4.146609 3.601046 1.779471 4.745324 4.040421 4.690187 4.320963 4.373275 2.862888 3.166742 3.498401 5.717247 6.678702 5.545177 0.000000 3.985257 4.939164 3.124095 4.854789 3.640598 3.416561 3.288114 3.307753 6.067181 3.222804 3.864130 3.579109 2.878740 2.368057 4.156628 3.520995 4.149835 5.128821 5.095400 1.916606 2.353500 2.532796 5.229288 6.176685 5.214121 0.974271 0.000000 3.165574 4.295886 2.123984 3.756848 3.295600 3.468673 2.952607 2.930224 4.998495 2.942399 3.232318 4.157933 3.718953 2.168838 4.603130 3.531715 4.193403 4.038369 3.915004 3.073622 3.074875 3.817302 5.271101 6.224257 5.005594 0.966353 1.528471 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:-.5729,-1.2255,-.1931;.3843,-2.2501,-.0849;-.1677,-.3263,-1.2209;-1.8396,-1.7251,-.4781;-.6323,-.5092,1.1144;.2654,-.1715,1.4541;-1.355,.27,1.1666;1.6802,.0217,-1.7638;-4.9551,-.483,-.0879;-2.2726,1.3487,1.1268;-3.0879,1.0174,.6957;1.6688,.36,1.8744;1.8653,1.1898,1.3962;-1.8462,1.9759,.498;2.3344,-.2826,1.5742;2.5809,.3336,-1.587;2.9689,-.3711,-1.0409;-4.1057,-.0873,-.3023;-3.4963,-.8179,-.4926;2.0577,2.4047,.0147;2.3644,1.7417,-.6577;2.666,3.1495,-.0142;2.9924,-1.6768,.4016;3.6436,-2.3618,.5818;2.1408,-2.124,.2411;-.7001,2.5354,-.7429;.2145,2.6735,-.437;-.6443,1.7423,-1.2922; 0.7349474 0.4585582 0.3628656 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= 1.52D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515238541925 -936.515238542 1 9.336451354125e+02 -4.136887244851e+03 1.308678429756e+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 7.4987 165.34 0.0160 0.000 56 57 0.66231 56 58 -0.18575 56 59 0.11736 -936.239664740 2 Singlet-A 7.7127 160.75 0.0469 0.000 54 57 0.65357 55 57 -0.23214 3 Singlet-A 7.8927 157.09 0.0139 0.000 52 57 -0.31791 53 57 -0.39250 55 57 0.41777 55 58 -0.16854 4 Singlet-A 7.9417 156.12 0.0622 0.000 52 57 -0.31522 53 57 -0.30851 53 58 0.14795 54 57 -0.16230 55 57 -0.29548 55 58 0.33646 55 59 0.11919 5 Singlet-A 8.0426 154.16 0.0014 0.000 51 57 0.30540 51 59 0.12873 52 57 0.39593 52 58 -0.15219 53 57 -0.18904 53 58 0.20892 55 57 0.18211 55 58 0.18774 55 59 0.13045 6 Singlet-A 8.1044 152.98 0.0520 0.000 50 57 -0.12516 51 57 0.51988 51 59 0.16139 52 57 -0.15152 53 58 -0.15564 55 57 -0.18722 56 58 0.21557 7 Singlet-A 8.1193 152.70 0.0251 0.000 51 57 -0.17802 56 57 0.19166 56 58 0.62990 8 Singlet-A 8.2338 150.58 0.0629 0.000 50 57 0.63593 50 58 0.17953 50 59 -0.10712 51 57 0.13591 9 Singlet-A 8.2894 149.57 0.0065 0.000 52 57 -0.25611 53 57 0.38908 54 57 0.11731 55 57 0.32516 55 58 0.32283 55 59 0.10714 56 59 0.13313 10 Singlet-A 8.4034 147.54 0.0019 0.000 52 57 0.14186 53 57 -0.15419 56 57 -0.10279 56 59 0.64785 11 Singlet-A 8.5242 145.45 0.0138 0.000 53 58 0.10726 54 58 0.52637 54 59 -0.31183 55 58 -0.26115 55 59 0.11670 12 Singlet-A 8.5549 144.93 0.0169 0.000 52 57 -0.10612 52 58 -0.24975 52 59 -0.10345 53 57 0.11910 53 58 0.44113 54 58 -0.23626 54 59 0.11971 55 58 -0.27626 56 59 0.17107 13 Singlet-A 8.7046 142.44 0.0118 0.000 52 58 0.52164 52 59 -0.18738 53 58 0.28180 53 59 -0.23583 54 59 0.12577 14 Singlet-A 8.8115 140.71 0.0079 0.000 51 57 0.10200 51 58 0.14973 51 59 -0.20148 53 59 0.10467 54 58 0.29450 54 59 0.38279 55 59 -0.36895 15 Singlet-A 8.8402 140.25 0.0143 0.000 51 57 -0.19817 51 58 -0.31270 51 59 0.33931 52 59 0.22297 54 58 0.13514 54 59 0.34876 16 Singlet-A 8.8674 139.82 0.0012 0.000 49 57 -0.13020 51 58 0.17993 51 59 -0.19086 52 58 -0.12260 53 58 -0.20237 53 59 -0.13224 54 59 0.22260 55 58 -0.13680 55 59 0.49295 17 Singlet-A 8.9144 139.08 0.0114 0.000 49 57 0.56508 52 58 -0.11704 52 59 -0.16878 53 59 -0.12532 54 59 0.13689 56 60 -0.22759 18 Singlet-A 8.9578 138.41 0.0035 0.000 49 57 0.18810 56 60 0.60337 56 61 -0.17764 19 Singlet-A 9.0030 137.71 0.0102 0.000 49 57 0.24766 51 58 0.14371 52 58 0.26555 52 59 0.26263 53 59 0.47125 55 59 0.11157 20 Singlet-A 9.0692 136.71 0.0020 0.000 49 57 0.10866 51 58 0.23954 52 59 0.47434 53 58 0.20242 53 59 -0.33293 PT4616.700S Fri May 5 12:09:20 2023 -24.66496 -24.66295 -24.65941 -19.17142 -19.16947 -19.15541 -19.14508 -19.14472 -19.14173 -19.13648 -19.12910 -6.88249 -1.21992 -1.17844 -1.17437 -1.07250 -1.06115 -1.04831 -1.03858 -1.03253 -1.02830 -1.02338 -1.01344 -0.60846 -0.59329 -0.58793 -0.57281 -0.56633 -0.55716 -0.55391 -0.54994 -0.54333 -0.53365 -0.52084 -0.51306 -0.45858 -0.45256 -0.44197 -0.43841 -0.43458 -0.42542 -0.41800 -0.41394 -0.41022 -0.40529 -0.39190 -0.38851 -0.38791 -0.37628 -0.36479 -0.35137 -0.34440 -0.34242 -0.33698 -0.33548 -0.32239 -0.02103 0.00031 0.01099 0.03348 0.04684 0.04902 0.06841 0.07950 0.08603 0.09438 0.10280 0.10513 0.12633 0.12791 0.13223 0.13800 0.14457 0.14728 0.15429 0.15907 0.16422 0.16673 0.17747 0.18392 0.18664 0.19243 0.19789 0.20739 0.20973 0.21272 0.21746 0.22288 0.22511 0.22776 0.23894 0.24218 0.24938 0.25479 0.25667 0.26111 0.26991 0.27147 0.27515 0.27847 0.28553 0.28931 0.29612 0.30208 0.31024 0.31475 0.32454 0.33727 0.35035 0.35999 0.36873 0.38386 0.38782 0.40879 0.41470 0.42063 0.43053 0.43748 0.44971 0.46784 0.48571 0.49422 0.49968 0.51188 0.51684 0.52663 0.53058 0.53408 0.54524 0.54938 0.55659 0.57126 0.58267 0.59849 0.60892 0.61101 0.62166 0.63115 0.63662 0.65184 0.65997 0.68587 0.69012 0.77287 0.91557 0.92063 0.93970 0.95110 0.95729 0.96002 0.96439 0.97725 0.98626 0.99193 1.00339 1.00790 1.02049 1.03176 1.03405 1.03810 1.03994 1.05114 1.06955 1.07146 1.08805 1.09664 1.10106 1.11707 1.16075 1.17790 1.21275 1.23643 1.25000 1.25060 1.26240 1.27104 1.27958 1.29749 1.30693 1.31165 1.32346 1.33972 1.35451 1.35862 1.36683 1.38018 1.38323 1.38616 1.39284 1.41221 1.41838 1.43275 1.44371 1.45749 1.46555 1.47978 1.49340 1.49683 1.50886 1.52425 1.54513 1.55161 1.55871 1.56524 1.57368 1.57963 1.61689 1.63521 1.65628 1.66249 1.68226 1.70444 1.71706 1.73114 1.75092 1.75325 1.76491 1.79106 1.82664 1.83754 1.87568 1.96773 1.99394 2.00531 2.01280 2.02255 2.06486 2.09310 2.11672 2.13351 2.16455 2.20438 2.22074 2.22894 2.24573 2.25714 2.28474 2.30635 2.32009 2.34858 2.36841 2.38908 2.40284 2.42723 2.46408 2.47514 2.50807 2.57847 2.60722 2.63902 2.65742 2.66902 2.68094 2.71688 2.72953 2.77287 2.81797 2.84855 2.87155 2.90710 3.03854 3.05926 3.09077 3.09923 3.10818 3.11346 3.11710 3.12549 3.14526 3.15158 3.16121 3.17076 3.19118 3.20920 3.23439 3.27624 3.28650 3.29889 3.30321 3.31938 3.32519 3.33876 3.36224 3.45085 3.60212 3.64505 3.67657 3.69784 3.70403 3.70531 3.72660 3.77341 3.78663 3.79666 3.81322 3.82029 3.83006 3.83496 3.87035 3.87269 3.87987 3.88491 3.89607 3.90616 3.91281 3.92534 3.93211 3.94680 3.96449 4.07346 4.22732 4.24326 4.38393 4.64175 4.66710 4.95079 4.96113 4.97996 5.00186 5.00951 5.01804 5.05446 5.09190 5.32703 5.35624 5.36963 5.39074 5.40579 5.42567 5.45507 5.55164 5.61605 5.62748 5.62989 5.64089 5.64942 5.65633 5.69318 5.81316 6.30785 6.31905 6.39327 6.42375 6.42718 6.46009 6.51713 6.62569 6.70987 14.54754 49.86056 49.87579 49.88344 49.89829 49.91441 49.91891 49.93901 49.96439 66.82129 66.83597 66.84398 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 0.964618 -0.389843 -0.447341 -0.358661 -0.896052 0.530597 0.556456 0.272768 0.285570 -0.720769 0.387447 -0.653593 0.354801 0.378693 0.331291 -0.562440 0.327021 -0.598887 0.295842 -0.753496 0.393531 0.311754 -0.673377 0.327646 0.292546 -0.551636 0.351617 0.243897 -0.00000 2.8812 -0.9652 0.5975 3.0967 -51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592 17.7633 -2.3000 -15.4633 3.0424 2.4034 -1.4592 -27.7453 -3.9763 -14.5359 59.5318 -41.6633 20.6980 -5.2257 -11.1498 8.2490 -4.4790 -1400.8308 -1025.9503 -552.5060 59.1407 33.9078 49.4592 11.7278 15.7893 -5.6520 -356.8278 -495.2370 -278.0491 -17.5848 13.4111 -0.3536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-018 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5152385 RMSD=1.767e-09 PG=C01 [X(B1F3H16O8)] 0 0.3317658234 -1.0802055245 -0.6450767657 0 1.6997694237 -1.0439894903 -0.9688922132 0 -0.3319848358 -0.0290572004 -1.3405565273 0 -0.2483975322 -2.3010799567 -0.9739737657 0 0.2002762532 -0.8777133465 0.8273121754 0 0.6646426131 -0.0456804615 1.1840321906 0 -0.7956766673 -0.9234758671 1.1992382104 0 0.4828989343 1.6641109252 -1.8880390102 0 -3.0379469284 -3.8903905158 0.0719502913 0 -2.1537062687 -0.9065576669 1.6021277507 0 -2.5961058572 -1.6579101801 1.154806383 0 1.3545178772 1.2756526061 1.6391117036 0 0.7685438381 2.0358600654 1.4533719938 0 -2.4949046118 -0.0805589055 1.1875520425 0 2.1431421927 1.4075905644 1.0853399323 0 0.9172564523 2.5085566345 -1.6928992376 0 1.8238541273 2.2541165159 -1.4504985598 0 -2.814504478 -2.9659086482 -0.0673674908 0 -1.9689220358 -2.95064093 -0.5429917863 0 -0.3603691757 3.1898320925 0.5502783559 0 0.0917383578 3.1019738644 -0.3292347477 0 -0.4789363538 4.128950591 0.7227429705 0 3.17618877 1.1927608498 -0.538997425 0 4.1311920507 1.2076790761 -0.6552756592 0 2.8720867227 0.2950626045 -0.7683804723 0 -2.5015517102 1.339818672 0.115637045 0 -1.8993103685 2.06142152 0.3721495157 0 -2.0881323328 0.9604487274 -0.6711291046 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:.3318,-1.0802,-.6451;1.6998,-1.044,-.9689;-.332,-.0291,-1.3406;-.2484,-2.3011,-.974;.2003,-.8777,.8273;.6646,-.0457,1.184;-.7957,-.9235,1.1992;.4829,1.6641,-1.888;-3.0379,-3.8904,.072;-2.1537,-.9066,1.6021;-2.5961,-1.6579,1.1548;1.3545,1.2757,1.6391;.7685,2.0359,1.4534;-2.4949,-.0806,1.1876;2.1431,1.4076,1.0853;.9173,2.5086,-1.6929;1.8239,2.2541,-1.4505;-2.8145,-2.9659,-.0674;-1.9689,-2.9506,-.543;-.3604,3.1898,.5503;.0917,3.102,-.3292;-.4789,4.129,.7227;3.1762,1.1928,-.539;4.1312,1.2077,-.6553;2.8721,.2951,-.7684;-2.5016,1.3398,.1156;-1.8993,2.0614,.3721;-2.0881,.9604,-.6711; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF23 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 56 958.0794380235 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) -0.0309968829 0.000000 1.406272 0.000000 1.424489 2.301358 0.000000 1.391150 2.318546 2.302924 0.000000 1.492053 2.345736 2.388132 2.339212 0.000000 2.127602 2.589052 2.714239 3.252301 1.017430 0.000000 2.167300 3.307955 2.732316 2.630619 1.064117 1.703904 0.000000 3.016466 3.107960 1.957190 4.134374 3.730131 3.520517 4.226304 0.000000 4.445923 5.624172 4.922124 3.376603 4.486968 5.452311 3.886018 6.862245 0.000000 3.355243 4.634469 3.570444 3.494452 2.478388 2.976408 1.416634 5.073587 3.467936 0.000000 3.485076 4.831308 3.742491 3.233745 2.921594 3.637667 1.944971 5.456648 2.520272 0.979972 0.000000 3.437093 3.507367 3.664012 4.710687 2.574544 1.558508 3.106926 3.653958 6.959723 4.131712 4.944469 0.000000 3.782080 4.027408 3.644322 5.072990 3.033775 2.101464 3.356939 3.374140 7.177614 4.149638 5.005392 0.977640 0.000000 3.513956 4.813911 3.327493 3.827493 2.833589 3.159742 1.896845 4.622818 4.006779 0.985172 1.580934 4.106248 3.898716 0.000000 3.530518 3.229039 3.751691 4.869751 3.010635 2.075499 3.752799 3.415142 7.479254 4.907673 5.644696 0.972625 1.555536 4.872013 0.000000 3.784170 3.709056 2.850304 5.000821 4.281629 3.855473 4.803899 0.969451 7.726892 5.652523 6.149194 3.579601 3.185056 5.161721 3.230098 0.000000 3.740686 3.335393 3.142071 5.027039 4.199141 3.684235 4.896952 1.528957 7.981850 5.927004 6.451946 3.274654 3.097383 5.573302 2.692402 0.972326 0.000000 3.713306 4.988506 4.050804 2.801578 3.774906 4.711496 3.138708 5.968651 0.961251 2.732178 1.803404 6.187379 6.337868 3.162627 6.710774 6.821889 7.118714 0.000000 2.966836 4.156442 3.442575 1.888883 3.298512 4.284515 2.919121 5.395972 1.550515 2.968831 2.224192 5.802447 6.028630 3.392464 6.209245 6.281334 6.503708 0.970289 0.000000 4.487889 4.947453 3.733271 5.699649 4.115337 3.452656 4.186878 2.997385 7.584706 4.593784 5.372576 2.791143 1.849777 3.956996 3.119334 2.669889 3.106365 6.655630 6.441125 0.000000 4.200952 4.492654 3.317479 5.452006 4.145756 3.539198 4.396360 2.156462 7.671313 4.984025 5.664219 2.967229 2.184571 4.372628 3.013339 1.700942 2.230767 6.733054 6.397356 0.992806 0.000000 5.446419 5.862397 4.644118 6.654118 5.053607 4.352942 5.084721 3.717088 8.442861 5.379081 6.177123 3.513203 2.543827 4.690431 3.796389 3.226509 3.679786 7.511071 7.344573 0.962157 1.577025 0.000000 3.642578 2.714346 3.800345 4.911611 3.874238 3.287922 4.824483 3.048917 8.051532 6.115500 6.656927 2.840689 3.236836 6.063301 1.936959 2.857548 1.945795 7.307898 6.606055 4.205004 3.633584 4.855218 0.000000 4.435105 3.328691 4.681781 5.620833 4.690312 4.119579 5.679355 3.877896 8.826988 7.004699 7.532897 3.602604 4.054588 6.997194 2.649915 3.619161 2.655413 8.124480 7.383470 5.055335 4.473460 5.629036 0.962172 0.000000 2.891331 1.790976 3.270858 4.064437 3.325689 2.966619 4.336917 2.972566 7.290588 5.685226 6.116689 3.010081 3.520149 5.724627 2.281525 3.094455 2.324214 6.592623 5.832732 4.535121 3.975165 5.305799 0.975170 1.559169 0.000000 3.803011 4.950742 2.949804 4.418156 3.567044 3.617439 3.034255 3.609270 5.257824 2.716037 3.174144 4.146609 3.601046 1.779471 4.745324 4.040421 4.690187 4.320963 4.373275 2.862888 3.166742 3.498401 5.717247 6.678702 5.545177 0.000000 3.985257 4.939164 3.124095 4.854789 3.640598 3.416561 3.288114 3.307753 6.067181 3.222804 3.864130 3.579109 2.878740 2.368057 4.156628 3.520995 4.149835 5.128821 5.095400 1.916606 2.353500 2.532796 5.229288 6.176685 5.214121 0.974271 0.000000 3.165574 4.295886 2.123984 3.756848 3.295600 3.468673 2.952607 2.930224 4.998495 2.942399 3.232318 4.157933 3.718953 2.168838 4.603130 3.531715 4.193403 4.038369 3.915004 3.073622 3.074875 3.817302 5.271101 6.224257 5.005594 0.966353 1.528471 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:-.5729,-1.2255,-.1931;.3843,-2.2501,-.0849;-.1677,-.3263,-1.2209;-1.8396,-1.7251,-.4781;-.6323,-.5092,1.1144;.2654,-.1715,1.4541;-1.355,.27,1.1666;1.6802,.0217,-1.7638;-4.9551,-.483,-.0879;-2.2726,1.3487,1.1268;-3.0879,1.0174,.6957;1.6688,.36,1.8744;1.8653,1.1898,1.3962;-1.8462,1.9759,.498;2.3344,-.2826,1.5742;2.5809,.3336,-1.587;2.9689,-.3711,-1.0409;-4.1057,-.0873,-.3023;-3.4963,-.8179,-.4926;2.0577,2.4047,.0147;2.3644,1.7417,-.6577;2.666,3.1495,-.0142;2.9924,-1.6768,.4016;3.6436,-2.3618,.5818;2.1408,-2.124,.2411;-.7001,2.5354,-.7429;.2145,2.6735,-.437;-.6443,1.7423,-1.2922; 0.7349474 0.4585582 0.3628656 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= 3.65D-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= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521607683979 -936.562861144129 -0.041253460151 -936.563080345443 -0.000219201313 -936.563381792145 -0.000301446702 -936.563400459623 -0.000018667478 -936.563401857967 -0.000001398344 -936.563401965694 -0.000000107727 -936.563401980278 -0.000000014584 -936.563401980510 -0.000000000233 -936.563401980594 -0.000000000084 -936.563401981 10 9.335065546523e+02 -4.137145202850e+03 1.309026805076e+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. PT2433.900S Fri May 5 12:14:25 2023 -24.66165 -24.65889 -24.65652 -19.16843 -19.16558 -19.15328 -19.14380 -19.14332 -19.13996 -19.13574 -19.12838 -6.87048 -1.21456 -1.17387 -1.16958 -1.06843 -1.05724 -1.04517 -1.03602 -1.02969 -1.02543 -1.02057 -1.01117 -0.60344 -0.58907 -0.58380 -0.56952 -0.56334 -0.55367 -0.55092 -0.54757 -0.54030 -0.53046 -0.51630 -0.50905 -0.45676 -0.45062 -0.43933 -0.43623 -0.43271 -0.42382 -0.41623 -0.41217 -0.40855 -0.40414 -0.39065 -0.38733 -0.38593 -0.37477 -0.36258 -0.34985 -0.34341 -0.34161 -0.33592 -0.33486 -0.32228 -0.02034 0.00049 0.01050 0.03283 0.04609 0.04839 0.06815 0.07838 0.08489 0.09331 0.10191 0.10389 0.12538 0.12807 0.13129 0.13655 0.14368 0.14561 0.15300 0.15699 0.16111 0.16574 0.17396 0.18199 0.18441 0.18841 0.19313 0.20253 0.20517 0.20797 0.21629 0.22000 0.22128 0.22331 0.23455 0.23751 0.24491 0.25005 0.25277 0.25688 0.25968 0.26329 0.26932 0.27054 0.27964 0.28107 0.28846 0.28979 0.29578 0.30583 0.31471 0.32415 0.33991 0.34860 0.35930 0.37387 0.38085 0.38454 0.39605 0.40460 0.40624 0.41264 0.42249 0.43041 0.43960 0.44517 0.46425 0.47646 0.47854 0.48656 0.49377 0.49496 0.50474 0.51304 0.51406 0.52474 0.52937 0.54449 0.55173 0.55691 0.56104 0.57164 0.58123 0.59363 0.60820 0.61843 0.62224 0.62387 0.63122 0.64214 0.65504 0.66496 0.67977 0.68116 0.69419 0.70114 0.71126 0.72068 0.73036 0.73262 0.74300 0.74783 0.76550 0.77531 0.79265 0.80446 0.81162 0.82275 0.82673 0.83690 0.84212 0.84978 0.85380 0.86367 0.87789 0.88544 0.89710 0.90205 0.91043 0.91335 0.92403 0.92576 0.93879 0.94540 0.94635 0.96759 0.97415 0.97731 0.97968 0.98711 0.99892 1.00454 1.01060 1.02069 1.02796 1.03165 1.03973 1.05127 1.05593 1.05919 1.06427 1.08979 1.09270 1.10271 1.10399 1.11495 1.12285 1.12663 1.13502 1.14233 1.14835 1.16588 1.17063 1.17545 1.18108 1.19183 1.20517 1.21358 1.21689 1.22569 1.23078 1.24395 1.25725 1.26859 1.27558 1.28133 1.29200 1.29746 1.30419 1.31639 1.31898 1.33540 1.34281 1.34690 1.34869 1.36122 1.36619 1.37389 1.38999 1.39908 1.40503 1.41277 1.42884 1.43745 1.44455 1.44898 1.45509 1.46585 1.48332 1.49256 1.49843 1.51094 1.51161 1.53104 1.54153 1.55601 1.56533 1.57329 1.58691 1.59454 1.59637 1.60452 1.62290 1.63098 1.64377 1.65231 1.67975 1.69148 1.70579 1.71377 1.75128 1.75435 1.78052 1.79492 1.79526 1.80531 1.82105 1.84705 1.85608 1.86832 1.88987 1.90198 1.93543 1.95211 1.96772 1.99011 2.01876 2.03627 2.05941 2.06477 2.10152 2.10889 2.11839 2.13656 2.15453 2.18283 2.20024 2.20392 2.24543 2.25586 2.29144 2.29679 2.34607 2.38987 2.41740 2.53432 2.56799 2.62946 2.63461 2.66143 2.69328 2.71187 2.72778 2.73817 2.74876 2.77051 2.77342 2.79895 2.81838 2.82501 2.84100 2.85646 2.88911 2.92282 2.98119 3.03048 3.04068 3.07768 3.12766 3.13727 3.15060 3.17264 3.18238 3.20126 3.20308 3.21861 3.23986 3.25481 3.27006 3.28569 3.30559 3.31058 3.32710 3.35283 3.36783 3.37144 3.38367 3.40855 3.41697 3.41827 3.42928 3.43557 3.43863 3.44247 3.45208 3.45911 3.46866 3.46938 3.48580 3.49252 3.49643 3.51030 3.51900 3.52650 3.56352 3.57505 3.59112 3.62883 3.69303 3.71031 3.73921 3.77664 3.80327 3.86056 3.86523 3.87284 3.89434 3.92939 3.98829 3.99965 4.03212 4.04820 4.07236 4.09023 4.10124 4.13009 4.13990 4.15962 4.17534 4.18779 4.21418 4.23825 4.25630 4.27455 4.28771 4.31227 4.33210 4.33820 4.35303 4.36119 4.37726 4.38716 4.43130 4.60834 4.61829 4.62228 4.62778 4.64282 4.65508 4.67957 4.68790 4.70211 4.70518 4.71966 4.72390 4.73440 4.75715 4.76829 4.78566 4.80051 4.80481 4.82036 4.82971 4.83534 4.85091 4.87434 4.89197 4.92091 4.93531 4.94547 4.96707 4.99571 5.03343 5.04309 5.05227 5.05647 5.06788 5.07244 5.08941 5.10655 5.12369 5.12687 5.13733 5.15471 5.17734 5.17887 5.19769 5.20095 5.22275 5.23198 5.23718 5.24594 5.25968 5.26786 5.27610 5.28075 5.28625 5.29594 5.30476 5.31471 5.32356 5.32778 5.34314 5.35413 5.38139 5.40517 5.40959 5.42571 5.43358 5.44168 5.44789 5.46327 5.47354 5.47822 5.48582 5.49449 5.51873 5.54447 5.55993 5.57296 5.58753 5.59189 5.59634 5.61602 5.62495 5.63263 5.65427 5.67284 5.69746 5.71252 5.73067 5.74074 5.74702 5.75628 5.76720 5.77723 5.79056 5.81078 5.81541 5.84267 5.88532 5.92814 6.09374 6.42945 6.47298 6.51006 6.54411 6.57435 6.61519 6.63804 6.63932 6.63985 6.65911 6.66986 6.70540 6.73095 6.73434 6.75724 6.79830 6.85752 6.88505 6.90884 6.92478 6.94576 6.94911 6.98103 6.98590 6.99332 7.00383 7.00984 7.01379 7.02258 7.04780 7.05179 7.06682 7.08011 7.12892 7.13645 7.14194 7.18268 7.22033 7.34940 7.36584 7.40422 7.44745 7.47405 7.65448 8.04267 8.06101 14.32076 14.33859 14.34276 14.36771 14.37697 14.38459 14.38696 14.39813 14.40374 14.41275 14.41945 14.42402 14.42831 14.43492 14.44457 14.44917 14.45620 14.45722 14.46571 14.46958 14.48162 14.49063 14.50349 14.58830 14.65260 14.65619 14.65982 14.67526 14.68248 14.68437 14.71258 14.78757 14.92145 15.02429 15.02976 15.04321 15.05334 15.07124 15.08161 15.09331 16.01469 19.33441 19.34515 19.36306 19.36743 19.37952 19.39886 19.41797 19.42945 19.46134 19.51254 19.51695 19.57624 19.59642 19.62510 19.67406 49.98296 49.99162 49.99968 50.03406 50.04395 50.04550 50.06449 50.12940 66.98330 67.06674 67.07948 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 1.264448 -0.466406 -0.435529 -0.486324 -1.122675 0.614425 0.657986 0.271239 0.240157 -0.768153 0.378713 -0.645785 0.341800 0.382850 0.282787 -0.577087 0.300723 -0.605175 0.359637 -0.716932 0.439401 0.266642 -0.625906 0.282168 0.351473 -0.594780 0.345889 0.264415 -0.00000 2.7508 -0.7409 0.6514 2.9223 -51.6290 -71.0481 -83.6722 2.6598 2.3070 -1.3647 17.1541 -2.2650 -14.8891 2.6598 2.3070 -1.3647 -26.6460 -2.4363 -13.4541 57.0926 -38.9069 19.6792 -4.9766 -10.3568 8.1201 -4.3855 -1402.6329 -1017.6912 -544.6990 50.8280 31.5540 48.4420 12.0009 14.3515 -4.9299 -359.7192 -489.5601 -276.4873 -18.6220 13.8744 -0.5242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-018 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.563402 RMSD=3.438e-09 Dipole=0.9926198,0.5779081,0.0512694 Quadrupole=3.0544357,7.8067591,-10.8611948,7.3038011,-1.3702753,1.5977594 PG=C01 [X(B1F3H16O8)] 0 0.3317658234 -1.0802055245 -0.6450767657 0 1.6997694237 -1.0439894903 -0.9688922132 0 -0.3319848358 -0.0290572004 -1.3405565273 0 -0.2483975322 -2.3010799567 -0.9739737657 0 0.2002762532 -0.8777133465 0.8273121754 0 0.6646426131 -0.0456804615 1.1840321906 0 -0.7956766673 -0.9234758671 1.1992382104 0 0.4828989343 1.6641109252 -1.8880390102 0 -3.0379469284 -3.8903905158 0.0719502913 0 -2.1537062687 -0.9065576669 1.6021277507 0 -2.5961058572 -1.6579101801 1.154806383 0 1.3545178772 1.2756526061 1.6391117036 0 0.7685438381 2.0358600654 1.4533719938 0 -2.4949046118 -0.0805589055 1.1875520425 0 2.1431421927 1.4075905644 1.0853399323 0 0.9172564523 2.5085566345 -1.6928992376 0 1.8238541273 2.2541165159 -1.4504985598 0 -2.814504478 -2.9659086482 -0.0673674908 0 -1.9689220358 -2.95064093 -0.5429917863 0 -0.3603691757 3.1898320925 0.5502783559 0 0.0917383578 3.1019738644 -0.3292347477 0 -0.4789363538 4.128950591 0.7227429705 0 3.17618877 1.1927608498 -0.538997425 0 4.1311920507 1.2076790761 -0.6552756592 0 2.8720867227 0.2950626045 -0.7683804723 0 -2.5015517102 1.339818672 0.115637045 0 -1.8993103685 2.06142152 0.3721495157 0 -2.0881323328 0.9604487274 -0.6711291046