Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 3080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 26-Feb-2008 ****************************************** %chk=NBOPHHgOAC.chk %mem=1750mb ------------------------------ # B3LYP CEP-4G POP=(nbo, full) ------------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=9,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --- NBO --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 3.62417 1.68386 -0.00014 6 4.60664 0.52234 0.00065 6 4.07822 -0.9042 0.00092 6 2.57669 -1.15179 0.00052 6 1.60836 -0.00436 -0.00023 6 2.12834 1.4048 -0.00055 80 -0.40297 -0.30851 -0.00027 8 -2.11967 1.53207 0.00029 6 -3.01271 0.45664 0.0002 8 -2.45165 -0.88006 -0.00026 6 -4.66161 0.62045 0.0011 1 4.01046 2.76119 -0.00032 1 5.73385 0.71977 0.00101 1 4.80894 -1.78488 0.00145 1 2.20084 -2.22636 0.00074 1 1.40449 2.28439 -0.00118 1 -5.06689 0.10709 0.95029 1 -5.06974 0.09131 -0.93808 1 -4.90228 1.74556 -0.00753 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.624173 1.683863 -0.000135 2 6 0 4.606639 0.522335 0.000645 3 6 0 4.078220 -0.904198 0.000922 4 6 0 2.576687 -1.151791 0.000522 5 6 0 1.608362 -0.004358 -0.000225 6 6 0 2.128344 1.404804 -0.000545 7 80 0 -0.402971 -0.308507 -0.000269 8 8 0 -2.119672 1.532070 0.000291 9 6 0 -3.012712 0.456638 0.000198 10 8 0 -2.451654 -0.880060 -0.000257 11 6 0 -4.661610 0.620446 0.001100 12 1 0 4.010463 2.761194 -0.000317 13 1 0 5.733853 0.719766 0.001010 14 1 0 4.808939 -1.784880 0.001449 15 1 0 2.200844 -2.226362 0.000742 16 1 0 1.404494 2.284388 -0.001181 17 1 0 -5.066886 0.107085 0.950290 18 1 0 -5.069741 0.091312 -0.938079 19 1 0 -4.902278 1.745555 -0.007525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521311 0.000000 3 C 2.627588 1.521257 0.000000 4 C 3.022939 2.631236 1.521809 0.000000 5 C 2.629370 3.044186 2.628671 1.501418 0.000000 6 C 1.521637 2.630722 3.022170 2.595610 1.502038 7 Hg 4.493042 5.078040 4.520611 3.096690 2.034199 8 O 5.745850 6.801678 6.659525 5.409149 4.032226 9 C 6.749394 7.619634 7.220332 5.816221 4.644011 10 O 6.594647 7.196264 6.529919 5.035678 4.153382 11 C 8.353745 9.268768 8.871819 7.452098 6.301026 12 H 1.144492 2.316876 3.666018 4.167393 3.663109 13 H 2.319533 1.144373 2.319133 3.670207 4.188560 14 H 3.665495 2.316067 1.144356 2.320291 3.662507 15 H 4.161217 3.652832 2.296227 1.138403 2.299639 16 H 2.299480 3.654937 4.161237 3.630615 2.297808 17 H 8.883920 9.728892 9.249700 7.804552 6.743503 18 H 8.888200 9.731357 9.249754 7.803470 6.744315 19 H 8.526677 9.587275 9.363258 8.020573 6.741712 6 7 8 9 10 6 C 0.000000 7 Hg 3.056631 0.000000 8 O 4.249922 2.516900 0.000000 9 C 5.227760 2.719595 1.397882 0.000000 10 O 5.118299 2.126917 2.434868 1.449672 0.000000 11 C 6.835108 4.358780 2.700464 1.657015 2.671222 12 H 2.319950 5.376008 6.252144 7.391615 7.417391 13 H 3.670010 6.222375 7.895422 8.750522 8.340382 14 H 4.166495 5.416981 7.681654 8.136500 7.316756 15 H 3.631890 3.233886 5.726488 5.863417 4.843374 16 H 1.139134 3.160702 3.603572 4.780416 4.988347 17 H 7.372889 4.777906 3.408688 2.290086 2.952530 18 H 7.376765 4.776828 3.414561 2.290239 2.945752 19 H 7.038878 4.946007 2.790794 2.287319 3.591583 11 12 13 14 15 11 C 0.000000 12 H 8.932394 0.000000 13 H 10.395937 2.671611 0.000000 14 H 9.771228 4.615664 2.669966 0.000000 15 H 7.429508 5.305699 4.600198 2.645197 0.000000 16 H 6.290177 2.649230 4.603411 5.305581 4.580507 17 H 1.152714 9.505062 10.859672 10.100087 7.691977 18 H 1.152654 9.510929 10.862527 10.099066 7.688589 19 H 1.150594 8.970425 10.685485 10.333043 8.138214 16 17 18 19 16 H 0.000000 17 H 6.893816 0.000000 18 H 6.899498 1.888437 0.000000 19 H 6.329752 1.905017 1.905386 0.000000 Stoichiometry C8H8HgO2 Framework group C1[X(C8H8HgO2)] Deg. of freedom 51 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.624173 1.683863 -0.000135 2 6 0 4.606639 0.522335 0.000645 3 6 0 4.078220 -0.904198 0.000922 4 6 0 2.576687 -1.151791 0.000522 5 6 0 1.608362 -0.004358 -0.000225 6 6 0 2.128344 1.404804 -0.000545 7 80 0 -0.402971 -0.308507 -0.000269 8 8 0 -2.119672 1.532070 0.000291 9 6 0 -3.012712 0.456638 0.000198 10 8 0 -2.451654 -0.880060 -0.000257 11 6 0 -4.661610 0.620446 0.001100 12 1 0 4.010463 2.761194 -0.000317 13 1 0 5.733853 0.719766 0.001010 14 1 0 4.808939 -1.784880 0.001449 15 1 0 2.200844 -2.226362 0.000742 16 1 0 1.404494 2.284388 -0.001181 17 1 0 -5.066886 0.107085 0.950290 18 1 0 -5.069741 0.091312 -0.938079 19 1 0 -4.902278 1.745555 -0.007525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6786372 0.3361120 0.2992748 Standard basis: CEP-4G (6D, 10F) There are 82 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 246 primitive gaussians, 82 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 376.4907836932 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 3100 LenC2= 326 LenP2D= 2487. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 Defaulting to unpruned grid for atomic number 80. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.55D+01 ExpMxC= 2.55D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 7719198. Defaulting to unpruned grid for atomic number 80. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -235.114074805 A.U. after 15 cycles Convg = 0.7305D-04 -V/T = 3.2056 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -4.57795 -2.67340 -2.66318 -2.66025 -1.05504 Alpha occ. eigenvalues -- -0.97134 -0.83795 -0.76426 -0.75978 -0.75661 Alpha occ. eigenvalues -- -0.63456 -0.62979 -0.58215 -0.53900 -0.52288 Alpha occ. eigenvalues -- -0.51611 -0.50651 -0.48891 -0.48295 -0.48285 Alpha occ. eigenvalues -- -0.47104 -0.46923 -0.45988 -0.45396 -0.44617 Alpha occ. eigenvalues -- -0.42833 -0.40777 -0.39956 -0.39192 -0.37076 Alpha occ. eigenvalues -- -0.36656 -0.32326 -0.30240 -0.28446 -0.28419 Alpha occ. eigenvalues -- -0.28383 Alpha virt. eigenvalues -- -0.08151 -0.06436 -0.06291 -0.03752 -0.00219 Alpha virt. eigenvalues -- 0.01517 0.07143 0.10775 0.13529 0.18097 Alpha virt. eigenvalues -- 0.20739 0.21896 0.24817 0.28068 0.29482 Alpha virt. eigenvalues -- 0.30939 0.32399 0.32615 0.33094 0.33711 Alpha virt. eigenvalues -- 0.36496 0.37828 0.38780 0.39460 0.42576 Alpha virt. eigenvalues -- 0.43131 0.44085 0.45258 0.47275 0.47996 Alpha virt. eigenvalues -- 0.49760 0.57862 0.59917 0.67278 1.30251 Alpha virt. eigenvalues -- 1.64349 1.65508 1.65598 1.73666 1.91659 Alpha virt. eigenvalues -- 3.12711 6.23797 6.29015 6.56000 6.95528 Alpha virt. eigenvalues -- 54.10427 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -4.57795 -2.67340 -2.66318 -2.66025 -1.05504 1 1 C 1S -0.00005 0.00004 0.00000 0.00000 -0.00147 2 1PX 0.00001 -0.00005 0.00000 0.00001 0.00078 3 1PY -0.00006 -0.00017 0.00000 -0.00003 0.00085 4 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2 C 1S 0.00002 0.00001 0.00000 0.00000 -0.00110 6 1PX -0.00008 -0.00012 0.00000 0.00000 0.00085 7 1PY -0.00001 -0.00002 0.00000 -0.00002 0.00025 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 9 3 C 1S -0.00006 0.00003 0.00000 0.00002 -0.00194 10 1PX 0.00000 -0.00010 0.00000 -0.00001 0.00157 11 1PY 0.00006 0.00014 0.00000 -0.00003 -0.00026 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S 0.00021 -0.00021 0.00000 0.00068 -0.00498 14 1PX 0.00051 0.00053 0.00000 -0.00025 -0.00434 15 1PY 0.00016 0.00043 0.00000 0.00020 0.00105 16 1PZ 0.00000 0.00000 -0.00039 0.00000 0.00000 17 5 C 1S 0.00004 0.00942 0.00000 -0.00001 0.01948 18 1PX -0.00078 -0.00946 0.00000 -0.00030 -0.01327 19 1PY -0.00001 -0.00150 0.00000 0.00159 -0.00898 20 1PZ 0.00000 0.00000 0.00117 0.00000 0.00000 21 6 C 1S 0.00014 -0.00026 0.00000 -0.00068 -0.00183 22 1PX 0.00052 0.00060 0.00000 0.00010 -0.00116 23 1PY 0.00007 -0.00020 0.00000 0.00026 -0.00103 24 1PZ 0.00000 0.00000 -0.00038 0.00000 0.00000 25 7 Hg 1S 1.02811 0.00387 0.00000 -0.00072 -0.03086 26 1PX -0.00277 0.98225 0.00004 -0.13693 0.02340 27 1PY 0.00001 0.13722 -0.00039 0.98009 -0.00015 28 1PZ 0.00000 0.00002 0.98957 0.00039 0.00000 29 2S 0.00765 0.00096 0.00000 -0.00022 -0.00204 30 2PX 0.00011 0.00659 0.00000 -0.00112 0.00745 31 2PY -0.00006 0.00095 0.00000 0.00830 -0.00081 32 2PZ 0.00000 0.00000 0.00828 0.00000 0.00000 33 3S -0.04937 -0.00708 0.00000 0.00114 0.00319 34 3PX 0.00000 -0.00087 0.00000 -0.00087 -0.01619 35 3PY 0.00012 -0.00029 0.00000 0.00544 -0.00233 36 3PZ 0.00000 0.00000 0.00606 0.00000 0.00000 37 4S -0.00770 0.00000 0.00000 0.00031 -0.04737 38 4PX -0.00035 0.00232 0.00000 -0.00038 0.06809 39 4PY 0.00001 0.00030 0.00000 0.00207 -0.01918 40 4PZ 0.00000 0.00000 0.00175 0.00000 -0.00001 41 5XX -0.00298 -0.00253 0.00000 0.00046 0.02422 42 5YY -0.00673 0.00088 0.00000 -0.00016 -0.00492 43 5ZZ -0.00604 0.00079 0.00000 -0.00013 -0.01143 44 5XY 0.00061 -0.00010 0.00000 -0.00198 0.00371 45 5XZ 0.00000 0.00000 -0.00207 0.00000 0.00000 46 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 47 6XX 0.00207 0.00313 0.00000 -0.00008 0.06783 48 6YY 0.00302 0.00112 0.00000 -0.00039 -0.00456 49 6ZZ 0.00309 0.00102 0.00000 -0.00023 -0.00987 50 6XY 0.00006 0.00065 0.00000 0.00006 -0.01687 51 6XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 52 6YZ 0.00000 0.00000 0.00007 0.00000 0.00000 53 7XX 0.01559 -0.00365 0.00000 -0.00014 -0.07557 54 7YY 0.01461 0.00133 0.00000 -0.00055 0.02184 55 7ZZ 0.01435 0.00098 0.00000 -0.00035 0.02299 56 7XY -0.00026 -0.00069 0.00000 0.00033 0.03198 57 7XZ 0.00000 0.00000 -0.00019 0.00000 0.00002 58 7YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 59 8 O 1S -0.00025 -0.00034 0.00000 0.00030 0.48560 60 1PX -0.00028 -0.00064 0.00000 0.00078 -0.05796 61 1PY 0.00020 0.00067 0.00000 -0.00093 -0.11494 62 1PZ 0.00000 0.00000 0.00004 0.00000 -0.00001 63 9 C 1S -0.00031 0.00055 0.00000 -0.00019 0.36221 64 1PX -0.00056 -0.00046 0.00000 0.00052 0.13258 65 1PY 0.00015 -0.00003 0.00000 -0.00002 -0.02336 66 1PZ 0.00000 0.00000 -0.00017 0.00000 -0.00002 67 10 O 1S -0.00018 -0.00385 0.00000 -0.00061 0.55218 68 1PX 0.00027 -0.00469 0.00000 -0.00085 0.00558 69 1PY 0.00019 -0.00172 0.00000 0.00030 0.12868 70 1PZ 0.00000 0.00000 0.00049 0.00000 0.00004 71 11 C 1S -0.00001 -0.00017 0.00000 0.00012 0.04590 72 1PX 0.00006 -0.00011 0.00000 0.00007 0.01181 73 1PY -0.00006 0.00008 0.00000 0.00000 -0.00245 74 1PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 75 12 H 1S 0.00003 0.00004 0.00000 -0.00001 -0.00032 76 13 H 1S 0.00003 0.00004 0.00000 0.00000 -0.00025 77 14 H 1S 0.00002 0.00004 0.00000 0.00001 -0.00036 78 15 H 1S 0.00028 -0.00005 0.00000 0.00033 -0.00494 79 16 H 1S 0.00026 -0.00005 0.00000 -0.00036 0.00021 80 17 H 1S 0.00005 0.00005 0.00000 0.00000 0.00453 81 18 H 1S 0.00005 0.00005 0.00000 0.00000 0.00454 82 19 H 1S 0.00004 -0.00001 0.00000 -0.00001 0.00474 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.97134 -0.83795 -0.76426 -0.75978 -0.75661 1 1 C 1S -0.00035 0.25962 0.12481 -0.17435 -0.37137 2 1PX -0.00003 -0.01913 0.03363 -0.06192 0.04625 3 1PY -0.00002 -0.02930 -0.02002 0.03313 0.00980 4 1PZ 0.00000 0.00001 0.00002 -0.00004 0.00001 5 2 C 1S -0.00029 0.24861 0.22571 -0.37357 -0.01595 6 1PX 0.00003 -0.03187 -0.01505 0.02343 0.01609 7 1PY 0.00007 -0.00575 -0.00186 0.00805 -0.08537 8 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00004 9 3 C 1S -0.00073 0.26127 0.11770 -0.20605 0.35639 10 1PX 0.00027 -0.02808 0.02638 -0.04271 -0.05048 11 1PY 0.00012 0.02087 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-0.00106 -0.00059 69 1PY 0.00506 0.00000 0.00000 -0.00393 0.00120 70 1PZ 0.00000 0.00729 0.00222 0.00000 0.00000 71 11 C 1S 0.00010 0.00000 0.00000 -0.00038 -0.00946 72 1PX 0.00066 0.00000 0.00000 -0.00387 -0.02584 73 1PY 0.00000 0.00000 0.00000 -0.00131 -0.00227 74 1PZ 0.00000 -0.00012 -0.00001 0.00000 0.00000 75 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 76 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 15 H 1S 0.00031 0.00000 0.00000 0.00000 0.00000 79 16 H 1S 0.00020 0.00000 0.00000 -0.00001 0.00002 80 17 H 1S 0.00000 -0.00001 0.00000 0.00007 0.00059 81 18 H 1S 0.00000 -0.00001 0.00000 0.00007 0.00059 82 19 H 1S -0.00001 0.00000 0.00000 0.00001 -0.00164 61 62 63 64 65 61 1PY 1.40685 62 1PZ 0.00000 1.33157 63 9 C 1S 0.09000 0.00000 1.16033 64 1PX 0.09512 0.00000 0.00000 0.73659 65 1PY 0.01446 0.00000 0.00000 0.00000 0.50216 66 1PZ 0.00000 0.14113 0.00000 0.00000 0.00000 67 10 O 1S -0.00706 0.00000 -0.04149 0.00429 0.01075 68 1PX -0.00204 0.00000 0.01733 -0.00869 0.04258 69 1PY -0.04055 0.00000 0.11206 0.04933 0.08951 70 1PZ 0.00000 -0.01128 0.00000 0.00000 0.00000 71 11 C 1S 0.00083 0.00000 0.00164 0.04278 0.00039 72 1PX -0.00068 0.00000 0.12613 0.14376 0.00251 73 1PY 0.00032 0.00000 0.00135 0.00249 -0.01045 74 1PZ 0.00000 -0.00282 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 16 H 1S -0.00002 0.00000 0.00000 0.00001 0.00001 80 17 H 1S 0.00009 -0.00028 -0.00812 -0.01756 -0.00012 81 18 H 1S 0.00009 -0.00027 -0.00812 -0.01758 -0.00014 82 19 H 1S -0.00002 0.00000 -0.00880 -0.01579 -0.00443 66 67 68 69 70 66 1PZ 0.65316 67 10 O 1S 0.00000 1.89611 68 1PX 0.00000 0.00000 1.33483 69 1PY 0.00000 0.00000 0.00000 1.20849 70 1PZ 0.08760 0.00000 0.00000 0.00000 1.56573 71 11 C 1S 0.00000 -0.00151 -0.00664 -0.00131 0.00000 72 1PX 0.00000 -0.00638 -0.01227 -0.00764 0.00000 73 1PY 0.00000 -0.00282 -0.00465 -0.00116 0.00000 74 1PZ -0.00010 0.00000 0.00000 0.00000 -0.00282 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 17 H 1S -0.00210 0.00006 -0.00041 0.00009 -0.00055 81 18 H 1S -0.00204 0.00006 -0.00043 0.00009 -0.00054 82 19 H 1S 0.00000 0.00010 0.00040 0.00027 0.00000 71 72 73 74 75 71 11 C 1S 1.05269 72 1PX 0.00000 0.61679 73 1PY 0.00000 0.00000 0.84536 74 1PZ 0.00000 0.00000 0.00000 0.83146 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.40302 76 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00152 77 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00159 80 17 H 1S 0.10370 0.03384 0.05441 0.18732 0.00000 81 18 H 1S 0.10376 0.03433 0.05781 0.18343 0.00000 82 19 H 1S 0.10579 0.01249 0.26396 0.00002 0.00000 76 77 78 79 80 76 13 H 1S 0.40242 77 14 H 1S -0.00153 0.40406 78 15 H 1S -0.00001 -0.00160 0.42119 79 16 H 1S -0.00001 0.00000 -0.00001 0.41527 80 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.40377 81 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01146 82 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01125 81 82 81 18 H 1S 0.40369 82 19 H 1S -0.01125 0.40014 Gross orbital populations: 1 1 1 C 1S 1.29730 2 1PX 0.91491 3 1PY 1.06473 4 1PZ 1.00332 5 2 C 1S 1.29392 6 1PX 1.08465 7 1PY 0.89067 8 1PZ 1.00317 9 3 C 1S 1.29672 10 1PX 0.97594 11 1PY 1.00305 12 1PZ 1.00461 13 4 C 1S 1.32351 14 1PX 0.92646 15 1PY 1.06592 16 1PZ 1.00200 17 5 C 1S 1.45214 18 1PX 1.07788 19 1PY 0.92130 20 1PZ 0.98727 21 6 C 1S 1.32652 22 1PX 0.97810 23 1PY 1.01885 24 1PZ 0.99574 25 7 Hg 1S 2.04592 26 1PX 1.98711 27 1PY 1.97976 28 1PZ 1.97937 29 2S 0.00799 30 2PX 0.02021 31 2PY 0.01672 32 2PZ 0.01609 33 3S -0.41162 34 3PX 0.24720 35 3PY 0.07544 36 3PZ 0.04885 37 4S 0.04991 38 4PX -0.17539 39 4PY 0.00553 40 4PZ -0.00191 41 5XX 0.79420 42 5YY 0.98194 43 5ZZ 0.97773 44 5XY 1.38907 45 5XZ 1.38139 46 5YZ 1.38849 47 6XX 0.52048 48 6YY 0.56978 49 6ZZ 0.57937 50 6XY 0.48754 51 6XZ 0.48178 52 6YZ 0.47406 53 7XX 0.00890 54 7YY 0.26934 55 7ZZ 0.29370 56 7XY 0.07874 57 7XZ 0.12610 58 7YZ 0.14416 59 8 O 1S 1.89099 60 1PX 1.50642 61 1PY 1.54505 62 1PZ 1.45756 63 9 C 1S 1.28048 64 1PX 0.92557 65 1PY 0.70285 66 1PZ 0.87763 67 10 O 1S 1.88818 68 1PX 1.50228 69 1PY 1.39282 70 1PZ 1.65502 71 11 C 1S 1.38715 72 1PX 0.91940 73 1PY 1.20303 74 1PZ 1.19569 75 12 H 1S 0.73830 76 13 H 1S 0.73785 77 14 H 1S 0.73936 78 15 H 1S 0.76033 79 16 H 1S 0.75434 80 17 H 1S 0.73147 81 18 H 1S 0.73146 82 19 H 1S 0.73015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.132066 0.493476 -0.077053 -0.027979 -0.072877 0.497377 2 C 0.493476 3.126778 0.493541 -0.076016 -0.025446 -0.076033 3 C -0.077053 0.493541 3.132985 0.497258 -0.073201 -0.028195 4 C -0.027979 -0.076016 0.497258 3.187623 0.568892 -0.072353 5 C -0.072877 -0.025446 -0.073201 0.568892 3.445071 0.568057 6 C 0.497377 -0.076033 -0.028195 -0.072353 0.568057 3.192572 7 Hg 0.001284 -0.001932 0.001555 -0.145313 0.092624 -0.148110 8 O -0.000004 0.000000 -0.000001 0.000047 -0.001666 -0.000132 9 C 0.000000 0.000000 -0.000001 0.000039 0.000631 0.000031 10 O -0.000002 0.000000 -0.000002 0.000098 -0.003938 0.000117 11 C 0.000000 0.000000 0.000000 0.000000 -0.000050 0.000001 12 H 0.398691 -0.033082 0.002615 -0.000037 0.002633 -0.032459 13 H -0.032768 0.398865 -0.032825 0.002591 -0.000043 0.002592 14 H 0.002620 -0.033123 0.398856 -0.032499 0.002623 -0.000035 15 H -0.000046 0.002707 -0.035177 0.412451 -0.032499 0.003128 16 H -0.034524 0.002682 -0.000042 0.003091 -0.032230 0.412658 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.001284 -0.000004 0.000000 -0.000002 0.000000 0.398691 2 C -0.001932 0.000000 0.000000 0.000000 0.000000 -0.033082 3 C 0.001555 -0.000001 -0.000001 -0.000002 0.000000 0.002615 4 C -0.145313 0.000047 0.000039 0.000098 0.000000 -0.000037 5 C 0.092624 -0.001666 0.000631 -0.003938 -0.000050 0.002633 6 C -0.148110 -0.000132 0.000031 0.000117 0.000001 -0.032459 7 Hg 19.077146 0.080722 -0.283343 0.184687 0.000333 0.000031 8 O 0.080722 6.002383 0.427945 -0.063049 -0.045493 0.000000 9 C -0.283343 0.427945 3.052237 0.363278 0.310505 0.000000 10 O 0.184687 -0.063049 0.363278 6.005168 -0.047202 0.000000 11 C 0.000333 -0.045493 0.310505 -0.047202 3.346307 0.000000 12 H 0.000031 0.000000 0.000000 0.000000 0.000000 0.403024 13 H 0.000094 0.000000 0.000000 0.000000 0.000000 -0.001523 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000012 15 H -0.009802 0.000000 -0.000001 0.000005 0.000000 0.000001 16 H -0.010969 -0.000003 0.000019 0.000003 0.000000 -0.001586 17 H -0.000614 0.000459 -0.027891 -0.000802 0.379268 0.000000 18 H -0.000617 0.000472 -0.027885 -0.000829 0.379336 0.000000 19 H 0.000157 -0.001657 -0.029026 0.000766 0.382261 0.000000 13 14 15 16 17 18 1 C -0.032768 0.002620 -0.000046 -0.034524 0.000000 0.000000 2 C 0.398865 -0.033123 0.002707 0.002682 0.000000 0.000000 3 C -0.032825 0.398856 -0.035177 -0.000042 0.000000 0.000000 4 C 0.002591 -0.032499 0.412451 0.003091 0.000000 0.000000 5 C -0.000043 0.002623 -0.032499 -0.032230 0.000000 0.000000 6 C 0.002592 -0.000035 0.003128 0.412658 0.000000 0.000000 7 Hg 0.000094 0.000001 -0.009802 -0.010969 -0.000614 -0.000617 8 O 0.000000 0.000000 0.000000 -0.000003 0.000459 0.000472 9 C 0.000000 0.000000 -0.000001 0.000019 -0.027891 -0.027885 10 O 0.000000 0.000000 0.000005 0.000003 -0.000802 -0.000829 11 C 0.000000 0.000000 0.000000 0.000000 0.379268 0.379336 12 H -0.001523 -0.000012 0.000001 -0.001586 0.000000 0.000000 13 H 0.402419 -0.001530 -0.000012 -0.000012 0.000000 0.000000 14 H -0.001530 0.404060 -0.001600 0.000001 0.000000 0.000000 15 H -0.000012 -0.001600 0.421190 -0.000012 0.000000 0.000000 16 H -0.000012 0.000001 -0.000012 0.415266 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.403765 -0.011462 18 H 0.000000 0.000000 0.000000 0.000000 -0.011462 0.403691 19 H 0.000000 0.000000 0.000000 0.000000 -0.011250 -0.011246 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 Hg 0.000157 8 O -0.001657 9 C -0.029026 10 O 0.000766 11 C 0.382261 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.011250 18 H -0.011246 19 H 0.400141 Mulliken atomic charges: 1 1 C -0.280262 2 C -0.272417 3 C -0.280315 4 C -0.317892 5 C -0.438583 6 C -0.319216 7 Hg 1.162067 8 O -0.400023 9 C 0.213463 10 O -0.438297 11 C -0.705266 12 H 0.261704 13 H 0.262154 14 H 0.260635 15 H 0.239668 16 H 0.245659 17 H 0.268527 18 H 0.268542 19 H 0.269854 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018559 2 C -0.010263 3 C -0.019679 4 C -0.078224 5 C -0.438583 6 C -0.073556 7 Hg 1.162067 8 O -0.400023 9 C 0.213463 10 O -0.438297 11 C 0.101656 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2616.8132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1263 Y= -0.7956 Z= 0.0021 Tot= 1.3790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2659 YY= -85.4243 ZZ= -90.8017 XY= -1.5675 XZ= -0.0054 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5647 YY= -2.5937 ZZ= -7.9711 XY= -1.5675 XZ= -0.0054 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.1800 YYY= -44.2499 ZZZ= -0.0093 XYY= -0.7363 XXY= 0.1235 XXZ= 0.0635 XZZ= -56.1979 YZZ= -17.6264 YYZ= -0.0454 XYZ= -0.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3714.7227 YYYY= -557.0251 ZZZZ= -114.5238 XXXY= -33.7746 XXXZ= -0.0017 YYYX= 26.6147 YYYZ= -0.0727 ZZZX= -0.1928 ZZZY= 0.0390 XXYY= -788.9495 XXZZ= -829.0396 YYZZ= -130.0168 XXYZ= 0.0239 YYXZ= 0.1570 ZZXY= 1.9683 N-N= 3.764907836932D+02 E-N=-1.250268037235D+03 KE= 1.065982354377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -4.57795 2.00511 2 (A)--O -2.67340 2.64277 3 (A)--O -2.66318 2.64377 4 (A)--O -2.66025 2.64421 5 (A)--O -1.05504 0.70646 6 (A)--O -0.97134 0.92028 7 (A)--O -0.83795 0.29270 8 (A)--O -0.76426 0.43453 9 (A)--O -0.75978 0.42877 10 (A)--O -0.75661 0.39592 11 (A)--O -0.63456 0.62923 12 (A)--O -0.62979 0.75105 13 (A)--O -0.58215 1.10480 14 (A)--O -0.53900 1.63123 15 (A)--O -0.52288 0.75565 16 (A)--O -0.51611 2.11283 17 (A)--O -0.50651 2.51270 18 (A)--O -0.48891 1.22722 19 (A)--O -0.48295 2.65427 20 (A)--O -0.48285 2.76588 21 (A)--O -0.47104 1.25897 22 (A)--O -0.46923 1.02450 23 (A)--O -0.45988 1.13393 24 (A)--O -0.45396 1.02356 25 (A)--O -0.44617 1.83684 26 (A)--O -0.42833 1.27669 27 (A)--O -0.40777 1.91302 28 (A)--O -0.39956 1.60603 29 (A)--O -0.39192 1.34987 30 (A)--O -0.37076 0.90577 31 (A)--O -0.36656 1.52376 32 (A)--O -0.32326 1.82581 33 (A)--O -0.30240 2.46188 34 (A)--O -0.28446 2.57537 35 (A)--O -0.28419 1.13560 36 (A)--O -0.28383 1.18813 37 (A)--V -0.08151 1.79514 38 (A)--V -0.06436 1.88567 39 (A)--V -0.06291 1.64267 40 (A)--V -0.03752 1.51447 41 (A)--V -0.00219 0.94604 42 (A)--V 0.01517 0.81218 43 (A)--V 0.07143 1.90912 44 (A)--V 0.10775 1.22545 45 (A)--V 0.13529 1.13762 46 (A)--V 0.18097 1.05653 47 (A)--V 0.20739 0.86444 48 (A)--V 0.21896 2.00568 49 (A)--V 0.24817 2.45197 50 (A)--V 0.28068 2.08931 51 (A)--V 0.29482 2.57242 52 (A)--V 0.30939 2.14739 53 (A)--V 0.32399 1.83276 54 (A)--V 0.32615 1.85920 55 (A)--V 0.33094 2.12000 56 (A)--V 0.33711 1.86135 57 (A)--V 0.36496 1.09398 58 (A)--V 0.37828 1.92271 59 (A)--V 0.38780 2.64479 60 (A)--V 0.39460 2.06073 61 (A)--V 0.42576 1.81801 62 (A)--V 0.43131 1.40086 63 (A)--V 0.44085 1.98872 64 (A)--V 0.45258 2.38553 65 (A)--V 0.47275 2.97678 66 (A)--V 0.47996 2.39627 67 (A)--V 0.49760 2.25967 68 (A)--V 0.57862 2.17529 69 (A)--V 0.59917 2.97455 70 (A)--V 0.67278 1.85604 71 (A)--V 1.30251 2.71947 72 (A)--V 1.64349 3.82818 73 (A)--V 1.65508 3.86503 74 (A)--V 1.65598 3.83997 75 (A)--V 1.73666 3.92886 76 (A)--V 1.91659 3.55578 77 (A)--V 3.12711 5.56274 78 (A)--V 6.23797 8.29189 79 (A)--V 6.29015 8.34261 80 (A)--V 6.56000 8.58804 81 (A)--V 6.95528 8.54364 82 (A)--V 54.10427 13.57184 Total kinetic energy from orbitals= 1.065982354377D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NBO Storage needed: 21356 in NPA, 27537 in NBO ( 229374867 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Val( 2S) 1.17876 -0.26879 2 C 1 px Val( 2p) 0.96598 -0.03727 3 C 1 py Val( 2p) 1.07111 -0.05879 4 C 1 pz Val( 2p) 1.00337 -0.16714 5 C 2 S Val( 2S) 1.17709 -0.27014 6 C 2 px Val( 2p) 1.08482 -0.06248 7 C 2 py Val( 2p) 0.95009 -0.03662 8 C 2 pz Val( 2p) 1.00294 -0.16828 9 C 3 S Val( 2S) 1.17839 -0.26911 10 C 3 px Val( 2p) 1.00811 -0.04582 11 C 3 py Val( 2p) 1.02873 -0.05109 12 C 3 pz Val( 2p) 1.00468 -0.16767 13 C 4 S Val( 2S) 1.17039 -0.25661 14 C 4 px Val( 2p) 0.96113 -0.03353 15 C 4 py Val( 2p) 1.07447 -0.05047 16 C 4 pz Val( 2p) 1.00238 -0.16566 17 C 5 S Val( 2S) 1.21491 -0.29870 18 C 5 px Val( 2p) 1.17114 -0.13787 19 C 5 py Val( 2p) 0.93662 -0.01938 20 C 5 pz Val( 2p) 0.99593 -0.16413 21 C 6 S Val( 2S) 1.17171 -0.25626 22 C 6 px Val( 2p) 1.00099 -0.04325 23 C 6 py Val( 2p) 1.03737 -0.03925 24 C 6 pz Val( 2p) 0.99638 -0.16408 25 Hg 7 S Cor( 5S) 1.99930 -4.54212 26 Hg 7 S Val( 6S) 1.05165 -0.21215 27 Hg 7 S Ryd( 7S) 0.01124 0.18300 28 Hg 7 S Ryd( 8S) 0.00109 1.89197 29 Hg 7 S Ryd(11S) 0.00008 28.38698 30 Hg 7 S Ryd( 9S) 0.00004 8.49201 31 Hg 7 S Ryd(10S) 0.00000 25.98166 32 Hg 7 px Cor( 5p) 1.99846 -2.66021 33 Hg 7 px Ryd( 7p) 0.05653 0.32098 34 Hg 7 px Ryd( 6p) 0.02060 0.30207 35 Hg 7 px Ryd( 8p) 0.00010 6.54352 36 Hg 7 py Cor( 5p) 1.99965 -2.65885 37 Hg 7 py Ryd( 6p) 0.03918 0.05440 38 Hg 7 py Ryd( 7p) 0.00797 0.24859 39 Hg 7 py Ryd( 8p) 0.00003 6.26389 40 Hg 7 pz Cor( 5p) 1.99974 -2.66237 41 Hg 7 pz Ryd( 6p) 0.01206 -0.00041 42 Hg 7 pz Ryd( 7p) 0.00125 0.22376 43 Hg 7 pz Ryd( 8p) 0.00000 6.20287 44 Hg 7 dxy Val( 5d) 1.98145 -0.48662 45 Hg 7 dxy Ryd( 6d) 0.00920 0.62698 46 Hg 7 dxy Ryd( 7d) 0.00023 1.69481 47 Hg 7 dxz Val( 5d) 1.98707 -0.49061 48 Hg 7 dxz Ryd( 6d) 0.00096 0.44110 49 Hg 7 dxz Ryd( 7d) 0.00010 1.63956 50 Hg 7 dyz Val( 5d) 1.99958 -0.48179 51 Hg 7 dyz Ryd( 6d) 0.00104 0.37072 52 Hg 7 dyz Ryd( 7d) 0.00001 1.63833 53 Hg 7 dx2y2 Val( 5d) 1.91706 -0.48151 54 Hg 7 dx2y2 Ryd( 6d) 0.00557 1.00839 55 Hg 7 dx2y2 Ryd( 7d) 0.00028 1.72086 56 Hg 7 dz2 Val( 5d) 1.96064 -0.48211 57 Hg 7 dz2 Ryd( 6d) 0.00340 0.67001 58 Hg 7 dz2 Ryd( 7d) 0.00013 1.69181 59 O 8 S Val( 2S) 1.84351 -0.78623 60 O 8 px Val( 2p) 1.61788 -0.26424 61 O 8 py Val( 2p) 1.59447 -0.26283 62 O 8 pz Val( 2p) 1.47868 -0.27199 63 C 9 S Val( 2S) 1.08658 -0.36150 64 C 9 px Val( 2p) 0.85337 -0.09657 65 C 9 py Val( 2p) 0.68655 -0.04659 66 C 9 pz Val( 2p) 0.84889 -0.21476 67 O 10 S Val( 2S) 1.84170 -0.81631 68 O 10 px Val( 2p) 1.59957 -0.29822 69 O 10 py Val( 2p) 1.46907 -0.27160 70 O 10 pz Val( 2p) 1.68925 -0.30198 71 C 11 S Val( 2S) 1.25314 -0.32066 72 C 11 px Val( 2p) 1.01144 -0.14490 73 C 11 py Val( 2p) 1.20865 -0.13942 74 C 11 pz Val( 2p) 1.20531 -0.14428 75 H 12 S Val( 1S) 0.79184 0.02615 76 H 13 S Val( 1S) 0.79180 0.02503 77 H 14 S Val( 1S) 0.79281 0.02500 78 H 15 S Val( 1S) 0.80249 0.02529 79 H 16 S Val( 1S) 0.79560 0.03140 80 H 17 S Val( 1S) 0.76084 0.01640 81 H 18 S Val( 1S) 0.76087 0.01652 82 H 19 S Val( 1S) 0.76252 0.02218 [ 80 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Hg 7 WARNING: Population inversion found on atom Hg 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21923 2.00000 4.21923 0.00000 6.21923 C 2 -0.21493 2.00000 4.21493 0.00000 6.21493 C 3 -0.21991 2.00000 4.21991 0.00000 6.21991 C 4 -0.20837 2.00000 4.20837 0.00000 6.20837 C 5 -0.31860 2.00000 4.31860 0.00000 6.31860 C 6 -0.20645 2.00000 4.20645 0.00000 6.20645 Hg 7 0.93430 67.99716 10.89745 0.17109 79.06570 O 8 -0.53454 2.00000 6.53454 0.00000 8.53454 C 9 0.52461 2.00000 3.47539 0.00000 5.47539 O 10 -0.59958 2.00000 6.59958 0.00000 8.59958 C 11 -0.67853 2.00000 4.67853 0.00000 6.67853 H 12 0.20816 0.00000 0.79184 0.00000 0.79184 H 13 0.20820 0.00000 0.79180 0.00000 0.79180 H 14 0.20719 0.00000 0.79281 0.00000 0.79281 H 15 0.19751 0.00000 0.80249 0.00000 0.80249 H 16 0.20440 0.00000 0.79560 0.00000 0.79560 H 17 0.23916 0.00000 0.76084 0.00000 0.76084 H 18 0.23913 0.00000 0.76087 0.00000 0.76087 H 19 0.23748 0.00000 0.76252 0.00000 0.76252 ======================================================================= * Total * 0.00000 87.99716 63.83175 0.17109 152.00000 Natural Population -------------------------------------------------------- Effective Core 80.00000 Core 7.99716 ( 99.9645% of 8) Valence 63.83175 ( 99.7371% of 64) Natural Minimal Basis 151.82891 ( 99.8874% of 152) Natural Rydberg Basis 0.17109 ( 0.1126% of 152) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.04) C 2 [core]2S( 1.18)2p( 3.04) C 3 [core]2S( 1.18)2p( 3.04) C 4 [core]2S( 1.17)2p( 3.04) C 5 [core]2S( 1.21)2p( 3.10) C 6 [core]2S( 1.17)2p( 3.03) Hg 7 [core]6S( 1.05)5d( 9.85)6p( 0.07)7S( 0.01)6d( 0.02)7p( 0.07) O 8 [core]2S( 1.84)2p( 4.69) C 9 [core]2S( 1.09)2p( 2.39) O 10 [core]2S( 1.84)2p( 4.76) C 11 [core]2S( 1.25)2p( 3.43) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.80) H 16 1S( 0.80) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 146.77663 5.22337 4 19 0 13 7 8 0.96 2(2) 1.90 147.54733 4.45267 4 21 0 11 5 5 0.57 The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.550 to 0.600 and the NBO search repeated. The hybrids on atom 9 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.600 to 0.650 and the NBO search repeated. 3(3) 1.90 146.77663 5.22337 4 19 0 13 7 8 0.96 4(4) 1.90 147.54733 4.45267 4 21 0 11 5 5 0.57 5(1) 1.80 147.54498 4.45502 4 19 0 13 5 5 0.57 6(2) 1.80 147.75993 4.24007 4 19 0 13 5 5 0.43 7(3) 1.80 147.75993 4.24007 4 19 0 13 5 5 0.43 8(1) 1.70 147.75993 4.24007 4 19 0 13 5 5 0.43 9(2) 1.70 147.75993 4.24007 4 19 0 13 5 5 0.43 10(1) 1.60 149.76787 2.23213 4 22 0 10 0 5 0.43 11(2) 1.60 149.76677 2.23323 4 22 0 10 0 5 0.43 12(3) 1.60 149.76787 2.23213 4 22 0 10 0 5 0.43 13(1) 1.50 149.76787 2.23213 4 22 0 10 0 5 0.43 14(2) 1.50 149.76677 2.23323 4 22 0 10 0 5 0.43 15(3) 1.50 149.76787 2.23213 4 22 0 10 0 5 0.43 16(1) 1.60 149.76787 2.23213 4 22 0 10 0 5 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Hg 7 -------------------------------------------------------- Effective Core 80.00000 Core 7.99718 ( 99.965% of 8) Valence Lewis 61.77069 ( 96.517% of 64) ================== ============================ Total Lewis 149.76787 ( 98.531% of 152) ----------------------------------------------------- Valence non-Lewis 2.05623 ( 1.353% of 152) Rydberg non-Lewis 0.17590 ( 0.116% of 152) ================== ============================ Total non-Lewis 2.23213 ( 1.469% of 152) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98669) BD ( 1) C 1 - C 2 ( 49.91%) 0.7064* C 1 s( 34.71%)p 1.88( 65.29%) 0.5892 0.5364 -0.6043 0.0004 ( 50.09%) 0.7078* C 2 s( 34.84%)p 1.87( 65.16%) 0.5902 -0.5057 0.6292 -0.0004 2. (1.66951) BD ( 2) C 1 - C 2 ( 50.02%) 0.7072* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 0.0003 1.0000 ( 49.98%) 0.7070* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 0.0003 1.0000 3. (1.98431) BD ( 1) C 1 - C 6 ( 50.41%) 0.7100* C 1 s( 35.01%)p 1.86( 64.99%) 0.5917 -0.7957 -0.1295 -0.0002 ( 49.59%) 0.7042* C 6 s( 34.57%)p 1.89( 65.43%) 0.5879 0.7932 0.1586 0.0002 4. (1.98156) BD ( 1) C 1 - H 12 ( 60.39%) 0.7771* C 1 s( 30.28%)p 2.30( 69.72%) 0.5503 0.2812 0.7862 -0.0001 ( 39.61%) 0.6294* H 12 s(100.00%) 1.0000 5. (1.98671) BD ( 1) C 2 - C 3 ( 50.07%) 0.7076* C 2 s( 34.82%)p 1.87( 65.18%) 0.5901 -0.2616 -0.7638 0.0002 ( 49.93%) 0.7066* C 3 s( 34.73%)p 1.88( 65.27%) 0.5893 0.2984 0.7508 -0.0001 6. (1.98206) BD ( 1) C 2 - H 13 ( 60.40%) 0.7772* C 2 s( 30.34%)p 2.30( 69.66%) 0.5509 0.8221 0.1441 0.0003 ( 39.60%) 0.6293* H 13 s(100.00%) 1.0000 7. (1.98428) BD ( 1) C 3 - C 4 ( 50.39%) 0.7099* C 3 s( 35.02%)p 1.86( 64.98%) 0.5918 -0.7921 -0.1496 -0.0002 ( 49.61%) 0.7043* C 4 s( 34.57%)p 1.89( 65.43%) 0.5880 0.7996 0.1221 0.0002 8. (1.67018) BD ( 2) C 3 - C 4 ( 50.09%) 0.7077* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0003 1.0000 ( 49.91%) 0.7065* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0003 1.0000 9. (1.98158) BD ( 1) C 3 - H 14 ( 60.34%) 0.7768* C 3 s( 30.25%)p 2.31( 69.75%) 0.5500 0.5325 -0.6434 0.0004 ( 39.66%) 0.6298* H 14 s(100.00%) 1.0000 10. (1.97288) BD ( 1) C 4 - C 5 ( 50.91%) 0.7135* C 4 s( 35.98%)p 1.78( 64.02%) 0.5999 -0.5323 0.5974 -0.0004 ( 49.09%) 0.7006* C 5 s( 38.13%)p 1.62( 61.87%) 0.6175 0.4618 -0.6367 0.0004 11. (1.98107) BD ( 1) C 4 - H 15 ( 59.85%) 0.7737* C 4 s( 29.45%)p 2.40( 70.55%) 0.5426 -0.2780 -0.7926 0.0002 ( 40.15%) 0.6336* H 15 s(100.00%) 1.0000 12. (1.97332) BD ( 1) C 5 - C 6 ( 49.16%) 0.7011* C 5 s( 37.57%)p 1.66( 62.43%) 0.6130 0.2247 0.7575 -0.0002 ( 50.84%) 0.7131* C 6 s( 35.90%)p 1.79( 64.10%) 0.5992 -0.2953 -0.7442 0.0002 13. (1.65761) BD ( 2) C 5 - C 6 ( 49.98%) 0.7070* C 5 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0002 0.0004 1.0000 ( 50.02%) 0.7072* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0004 1.0000 14. (1.96728) BD ( 1) C 5 -Hg 7 ( 63.33%) 0.7958* C 5 s( 24.29%)p 3.12( 75.71%) 0.4929 -0.8581 -0.1443 -0.0001 ( 36.67%) 0.6055*Hg 7 s( 86.46%)p 0.02( 1.45%)d 0.14( 12.09%) 0.0003 0.9297 -0.0083 0.0135 -0.0032 0.0027 -0.0003 0.0003 0.1126 0.0407 -0.0063 0.0000 -0.0057 0.0092 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0975 -0.0052 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2737 -0.0176 0.0039 -0.1891 0.0190 -0.0005 15. (1.98071) BD ( 1) C 6 - H 16 ( 60.20%) 0.7759* C 6 s( 29.53%)p 2.39( 70.47%) 0.5434 -0.5325 0.6489 -0.0004 ( 39.80%) 0.6309* H 16 s(100.00%) 1.0000 16. (1.99476) BD ( 1) O 8 - C 9 ( 68.95%) 0.8303* O 8 s( 0.00%)p 1.00(100.00%) -0.0001 0.0004 -0.0001 1.0000 ( 31.05%) 0.5572* C 9 s( 0.00%)p 1.00(100.00%) -0.0002 0.0002 -0.0004 1.0000 17. (1.96495) BD ( 2) O 8 - C 9 ( 61.26%) 0.7827* O 8 s( 18.06%)p 4.54( 81.94%) -0.4250 0.6064 0.6721 -0.0002 ( 38.74%) 0.6224* C 9 s( 34.51%)p 1.90( 65.49%) -0.5875 -0.5090 -0.6291 -0.0003 18. (1.95923) BD ( 1) C 9 - O 10 ( 38.08%) 0.6171* C 9 s( 30.68%)p 2.26( 69.32%) 0.5539 0.3139 -0.7712 -0.0003 ( 61.92%) 0.7869* O 10 s( 15.01%)p 5.66( 84.99%) 0.3874 -0.4413 0.8094 0.0003 19. (1.97148) BD ( 1) C 9 - C 11 ( 51.06%) 0.7146* C 9 s( 34.81%)p 1.87( 65.19%) 0.5900 -0.8015 0.0975 0.0003 ( 48.94%) 0.6995* C 11 s( 22.09%)p 3.53( 77.91%) 0.4700 0.8785 -0.0853 -0.0006 20. (1.98144) BD ( 1) C 11 - H 17 ( 61.72%) 0.7856* C 11 s( 25.83%)p 2.87( 74.17%) 0.5082 -0.3080 -0.3765 0.7108 ( 38.28%) 0.6187* H 17 s(100.00%) 1.0000 21. (1.98162) BD ( 1) C 11 - H 18 ( 61.72%) 0.7856* C 11 s( 25.84%)p 2.87( 74.16%) 0.5083 -0.3101 -0.3881 -0.7034 ( 38.28%) 0.6187* H 18 s(100.00%) 1.0000 22. (1.98984) BD ( 1) C 11 - H 19 ( 61.78%) 0.7860* C 11 s( 26.24%)p 2.81( 73.76%) 0.5123 -0.1928 0.8369 -0.0065 ( 38.22%) 0.6182* H 19 s(100.00%) 1.0000 23. (1.99931) CR ( 1)Hg 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 24. (1.99848) CR ( 2)Hg 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 3)Hg 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99974) CR ( 4)Hg 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99993) LP ( 1)Hg 7 s( 0.65%)p 0.01( 0.01%)d99.99( 99.34%) 0.0000 0.0808 0.0041 -0.0005 0.0003 -0.0005 0.0001 0.0000 -0.0036 -0.0012 0.0001 0.0000 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0901 -0.0002 -0.0007 -0.0002 0.0000 0.0000 0.0012 0.0000 0.0000 0.3399 0.0007 -0.0007 0.9326 0.0008 -0.0009 28. (1.99985) LP ( 2)Hg 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0007 0.0000 -0.0002 0.0000 0.0000 -0.1419 -0.0016 0.0000 0.9899 0.0011 -0.0010 -0.0005 0.0000 0.0000 -0.0011 0.0000 0.0000 29. (1.99846) LP ( 3)Hg 7 s( 11.36%)p 0.01( 0.09%)d 7.80( 88.55%) -0.0001 0.3368 0.0117 -0.0046 0.0019 -0.0013 0.0006 0.0000 0.0172 -0.0035 0.0001 0.0000 -0.0251 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2031 0.0061 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8662 0.0055 0.0001 0.3064 0.0021 0.0008 30. (1.99354) LP ( 4)Hg 7 s( 0.10%)p 0.63( 0.07%)d99.99( 99.83%) 0.0000 0.0323 0.0018 -0.0011 0.0003 0.0000 0.0002 -0.0001 -0.0087 -0.0013 -0.0005 0.0002 -0.0241 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9695 -0.0021 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.2415 0.0072 0.0009 0.0030 -0.0019 0.0000 31. (1.98683) LP ( 5)Hg 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0018 0.0017 0.0005 0.0004 0.0000 0.0000 0.9899 0.0013 0.0008 0.1419 -0.0017 0.0001 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 32. (1.98143) LP ( 1) O 8 s( 78.81%)p 0.27( 21.19%) 0.8878 0.1341 0.4403 0.0001 33. (1.85064) LP ( 2) O 8 s( 3.13%)p30.98( 96.87%) 0.1768 0.7838 -0.5953 -0.0003 34. (1.98190) LP ( 1) O 10 s( 73.79%)p 0.36( 26.21%) 0.8590 -0.1460 -0.4907 -0.0002 35. (1.68925) LP ( 2) O 10 s( 0.00%)p 1.00(100.00%) 0.0008 0.0021 0.0011 -1.0000 36. (1.68577) LP ( 3) O 10 s( 11.20%)p 7.93( 88.80%) 0.3347 0.8854 0.3225 0.0025 37. (0.06731) RY*( 1)Hg 7 s( 2.11%)p44.23( 93.38%)d 2.14( 4.51%) 0.0000 0.1158 0.0029 -0.0867 0.0027 -0.0128 -0.0028 0.0000 -0.9316 -0.1319 -0.0003 0.0000 0.2116 -0.0601 0.0042 0.0000 0.0001 0.0000 0.0000 0.0110 -0.1618 0.0135 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0107 0.0644 0.0274 -0.0206 -0.1093 -0.0352 38. (0.03959) RY*( 2)Hg 7 s( 2.35%)p38.66( 90.81%)d 2.91( 6.85%) 0.0000 -0.0148 0.1488 -0.0288 -0.0145 0.0073 0.0038 0.0000 0.2394 0.0574 -0.0037 0.0000 0.9128 -0.1193 -0.0078 0.0000 0.0001 0.0000 0.0000 -0.0303 -0.1877 -0.0518 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0193 -0.1343 -0.0400 0.0042 -0.0963 0.0176 39. (0.02233) RY*( 3)Hg 7 s( 0.68%)p99.99( 98.60%)d 1.08( 0.73%) 0.0000 -0.0206 0.0758 -0.0009 -0.0220 0.0096 -0.0024 0.0000 -0.1535 0.9792 -0.0207 0.0000 -0.0547 -0.0136 -0.0060 0.0000 -0.0001 -0.0001 0.0000 -0.0022 -0.0251 0.0098 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0724 -0.0257 0.0065 -0.0120 0.0190 40. (0.01681) RY*( 4)Hg 7 s( 56.95%)p 0.17( 9.84%)d 0.58( 33.21%) 0.0000 0.0094 0.7540 0.0296 0.0086 0.0020 -0.0027 0.0000 0.0647 -0.0319 -0.0132 0.0000 -0.1430 -0.2692 -0.0091 0.0000 -0.0002 -0.0002 0.0000 0.0127 -0.0191 0.0393 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0153 0.4599 -0.0272 -0.0096 -0.3418 0.0247 41. (0.01330) RY*( 5)Hg 7 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 0.9487 0.2166 -0.0005 0.0000 -0.0001 0.0000 0.0014 -0.1946 -0.0129 0.0002 -0.1225 -0.0039 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 42. (0.00760) RY*( 6)Hg 7 s( 0.45%)p99.99( 57.64%)d93.96( 41.91%) 0.0000 -0.0109 0.0536 -0.0370 -0.0034 0.0073 -0.0057 0.0000 0.0712 0.0154 -0.0193 0.0000 -0.0292 0.7548 0.0103 0.0000 -0.0001 -0.0001 0.0000 0.0016 -0.5873 -0.0199 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0047 0.2469 -0.0737 0.0025 -0.0863 0.0029 43. (0.00551) RY*( 7)Hg 7 s( 2.80%)p12.49( 35.00%)d22.20( 62.20%) 0.0000 0.0158 0.1457 -0.0804 -0.0053 0.0067 -0.0028 0.0000 -0.0902 0.0189 -0.0151 0.0000 0.2166 0.5398 0.0543 0.0000 0.0000 0.0003 0.0000 -0.0037 0.7632 -0.0864 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0041 0.0968 -0.0559 -0.0051 -0.1392 -0.0080 44. (0.00112) RY*( 8)Hg 7 s( 0.00%)p 1.00( 5.51%)d17.14( 94.49%) 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.1717 0.1599 -0.0094 0.0000 0.0002 0.0000 0.0007 0.4824 0.1354 0.0000 0.8299 0.0719 0.0000 0.0004 0.0000 0.0000 0.0004 0.0000 45. (0.00070) RY*( 9)Hg 7 s( 0.00%)p 1.00( 87.80%)d 0.14( 12.20%) 0.0000 0.0000 0.0007 0.0031 -0.0002 -0.0006 0.0000 0.0000 -0.0005 -0.0001 0.0000 0.0000 0.0003 0.0004 -0.0001 0.0000 0.2646 -0.8979 -0.0410 0.0000 0.0004 -0.0002 0.0013 0.3397 -0.0089 0.0015 -0.0759 -0.0277 0.0000 -0.0003 -0.0002 0.0000 0.0012 0.0001 46. (0.00067) RY*(10)Hg 7 s( 67.26%)p 0.04( 3.00%)d 0.44( 29.74%) 0.0000 -0.0004 -0.0442 0.8135 0.0680 -0.0653 -0.0072 0.0000 -0.0807 0.0305 -0.0258 0.0000 0.1468 0.0057 -0.0165 0.0000 -0.0009 0.0025 0.0001 -0.0037 0.0476 -0.0757 0.0000 -0.0015 0.0001 0.0000 0.0000 0.0001 -0.0060 0.3612 -0.1061 0.0010 0.3790 0.0637 47. (0.00053) RY*(11)Hg 7 s( 42.46%)p 0.17( 7.20%)d 1.19( 50.35%) 0.0000 -0.0027 0.4939 0.3391 -0.1871 -0.1751 0.0032 0.0000 -0.0944 -0.1103 -0.0263 0.0000 -0.1168 0.1890 -0.0285 0.0000 -0.0005 0.0017 0.0000 -0.0008 -0.0558 0.0421 0.0000 -0.0006 0.0001 0.0000 0.0005 0.0001 0.0006 -0.6991 0.0635 -0.0010 0.0669 -0.0359 48. (0.00020) RY*(12)Hg 7 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0001 -0.0001 -0.0001 0.0000 0.0100 0.3129 -0.0166 0.0000 0.0000 -0.0001 -0.0028 0.7080 0.3446 0.0011 -0.5307 0.0047 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 49. (0.00007) RY*(13)Hg 7 s( 1.48%)p62.20( 91.85%)d 4.52( 6.67%) 50. (0.00006) RY*(14)Hg 7 s( 0.00%)p 1.00( 2.86%)d33.97( 97.14%) 51. (0.00003) RY*(15)Hg 7 s( 2.93%)p 1.18( 3.47%)d31.93( 93.60%) 52. (0.00004) RY*(16)Hg 7 s( 61.76%)p 0.08( 4.81%)d 0.54( 33.43%) 53. (0.00000) RY*(17)Hg 7 s( 99.85%)p 0.00( 0.02%)d 0.00( 0.13%) 54. (0.00001) RY*(18)Hg 7 s( 32.43%)p 0.11( 3.66%)d 1.97( 63.91%) 55. (0.00000) RY*(19)Hg 7 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 56. (0.00000) RY*(20)Hg 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 57. (0.00000) RY*(21)Hg 7 s( 96.71%)p 0.02( 1.75%)d 0.02( 1.54%) 58. (0.00000) RY*(22)Hg 7 s( 1.07%)p89.90( 96.04%)d 2.71( 2.89%) 59. (0.00000) RY*(23)Hg 7 s( 29.88%)p 0.02( 0.54%)d 2.33( 69.59%) 60. (0.00000) RY*(24)Hg 7 s( 0.25%)p 3.21( 0.81%)d99.99( 98.94%) 61. (0.02043) BD*( 1) C 1 - C 2 ( 50.09%) 0.7078* C 1 s( 34.71%)p 1.88( 65.29%) 0.5892 0.5364 -0.6043 0.0004 ( 49.91%) -0.7064* C 2 s( 34.84%)p 1.87( 65.16%) 0.5902 -0.5057 0.6292 -0.0004 62. (0.33680) BD*( 2) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0003 -1.0000 ( 50.02%) -0.7072* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0003 -1.0000 63. (0.02570) BD*( 1) C 1 - C 6 ( 49.59%) 0.7042* C 1 s( 35.01%)p 1.86( 64.99%) -0.5917 0.7957 0.1295 0.0002 ( 50.41%) -0.7100* C 6 s( 34.57%)p 1.89( 65.43%) -0.5879 -0.7932 -0.1586 -0.0002 64. (0.01136) BD*( 1) C 1 - H 12 ( 39.61%) 0.6294* C 1 s( 30.28%)p 2.30( 69.72%) -0.5503 -0.2812 -0.7862 0.0001 ( 60.39%) -0.7771* H 12 s(100.00%) -1.0000 65. (0.02033) BD*( 1) C 2 - C 3 ( 49.93%) 0.7066* C 2 s( 34.82%)p 1.87( 65.18%) -0.5901 0.2616 0.7638 -0.0002 ( 50.07%) -0.7076* C 3 s( 34.73%)p 1.88( 65.27%) -0.5893 -0.2984 -0.7508 0.0001 66. (0.01145) BD*( 1) C 2 - H 13 ( 39.60%) 0.6293* C 2 s( 30.34%)p 2.30( 69.66%) -0.5509 -0.8221 -0.1441 -0.0003 ( 60.40%) -0.7772* H 13 s(100.00%) -1.0000 67. (0.02637) BD*( 1) C 3 - C 4 ( 49.61%) 0.7043* C 3 s( 35.02%)p 1.86( 64.98%) -0.5918 0.7921 0.1496 0.0002 ( 50.39%) -0.7099* C 4 s( 34.57%)p 1.89( 65.43%) -0.5880 -0.7996 -0.1221 -0.0002 68. (0.33688) BD*( 2) C 3 - C 4 ( 49.91%) 0.7065* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.0003 -1.0000 ( 50.09%) -0.7077* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.0003 -1.0000 69. (0.01134) BD*( 1) C 3 - H 14 ( 39.66%) 0.6298* C 3 s( 30.25%)p 2.31( 69.75%) -0.5500 -0.5325 0.6434 -0.0004 ( 60.34%) -0.7768* H 14 s(100.00%) -1.0000 70. (0.02702) BD*( 1) C 4 - C 5 ( 49.09%) 0.7006* C 4 s( 35.98%)p 1.78( 64.02%) -0.5999 0.5323 -0.5974 0.0004 ( 50.91%) -0.7135* C 5 s( 38.13%)p 1.62( 61.87%) -0.6175 -0.4618 0.6367 -0.0004 71. (0.01198) BD*( 1) C 4 - H 15 ( 40.15%) 0.6336* C 4 s( 29.45%)p 2.40( 70.55%) -0.5426 0.2780 0.7926 -0.0002 ( 59.85%) -0.7737* H 15 s(100.00%) -1.0000 72. (0.02555) BD*( 1) C 5 - C 6 ( 50.84%) 0.7131* C 5 s( 37.57%)p 1.66( 62.43%) 0.6130 0.2247 0.7575 -0.0002 ( 49.16%) -0.7011* C 6 s( 35.90%)p 1.79( 64.10%) 0.5992 -0.2953 -0.7442 0.0002 73. (0.33469) BD*( 2) C 5 - C 6 ( 50.02%) 0.7072* C 5 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0002 0.0004 1.0000 ( 49.98%) -0.7070* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 0.0004 1.0000 74. (0.30426) BD*( 1) C 5 -Hg 7 ( 36.67%) 0.6055* C 5 s( 24.29%)p 3.12( 75.71%) -0.4929 0.8581 0.1443 0.0001 ( 63.33%) -0.7958*Hg 7 s( 86.46%)p 0.02( 1.45%)d 0.14( 12.09%) -0.0003 -0.9297 0.0083 -0.0135 0.0032 -0.0027 0.0003 -0.0003 -0.1126 -0.0407 0.0063 0.0000 0.0057 -0.0092 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0975 0.0052 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2737 0.0176 -0.0039 0.1891 -0.0190 0.0005 75. (0.01211) BD*( 1) C 6 - H 16 ( 39.80%) 0.6309* C 6 s( 29.53%)p 2.39( 70.47%) -0.5434 0.5325 -0.6489 0.0004 ( 60.20%) -0.7759* H 16 s(100.00%) -1.0000 76. (0.33281) BD*( 1) O 8 - C 9 ( 31.05%) 0.5572* O 8 s( 0.00%)p 1.00(100.00%) 0.0001 -0.0004 0.0001 -1.0000 ( 68.95%) -0.8303* C 9 s( 0.00%)p 1.00(100.00%) 0.0002 -0.0002 0.0004 -1.0000 77. (0.05177) BD*( 2) O 8 - C 9 ( 38.74%) 0.6224* O 8 s( 18.06%)p 4.54( 81.94%) 0.4250 -0.6064 -0.6721 0.0002 ( 61.26%) -0.7827* C 9 s( 34.51%)p 1.90( 65.49%) 0.5875 0.5090 0.6291 0.0003 78. (0.07761) BD*( 1) C 9 - O 10 ( 61.92%) 0.7869* C 9 s( 30.68%)p 2.26( 69.32%) 0.5539 0.3139 -0.7712 -0.0003 ( 38.08%) -0.6171* O 10 s( 15.01%)p 5.66( 84.99%) 0.3874 -0.4413 0.8094 0.0003 79. (0.06681) BD*( 1) C 9 - C 11 ( 48.94%) 0.6995* C 9 s( 34.81%)p 1.87( 65.19%) -0.5900 0.8015 -0.0975 -0.0003 ( 51.06%) -0.7146* C 11 s( 22.09%)p 3.53( 77.91%) -0.4700 -0.8785 0.0853 0.0006 80. (0.00385) BD*( 1) C 11 - H 17 ( 38.28%) 0.6187* C 11 s( 25.83%)p 2.87( 74.17%) -0.5082 0.3080 0.3765 -0.7108 ( 61.72%) -0.7856* H 17 s(100.00%) -1.0000 81. (0.00384) BD*( 1) C 11 - H 18 ( 38.28%) 0.6187* C 11 s( 25.84%)p 2.87( 74.16%) -0.5083 0.3101 0.3881 0.7034 ( 61.72%) -0.7856* H 18 s(100.00%) -1.0000 82. (0.00328) BD*( 1) C 11 - H 19 ( 38.22%) 0.6182* C 11 s( 26.24%)p 2.81( 73.76%) -0.5123 0.1928 -0.8369 0.0065 ( 61.78%) -0.7860* H 19 s(100.00%) -1.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 310.2 90.0 311.6 1.4 90.0 128.8 1.4 2. BD ( 2) C 1 - C 2 90.0 310.2 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 190.6 90.0 189.2 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 249.7 90.0 251.1 1.4 90.0 68.3 1.4 7. BD ( 1) C 3 - C 4 90.0 189.4 90.0 190.7 1.3 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 189.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 130.2 90.0 131.7 1.5 90.0 306.0 4.2 12. BD ( 1) C 5 - C 6 90.0 69.7 90.0 73.5 3.7 90.0 248.4 1.4 13. BD ( 2) C 5 - C 6 90.0 69.7 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) O 8 - C 9 90.0 230.3 0.0 0.0 90.0 180.0 0.0 90.0 17. BD ( 2) O 8 - C 9 90.0 230.3 90.0 227.9 2.4 -- -- -- 18. BD ( 1) C 9 - O 10 90.0 292.8 -- -- -- 90.0 118.6 5.8 19. BD ( 1) C 9 - C 11 90.0 174.3 90.0 173.1 1.3 -- -- -- 33. LP ( 2) O 8 -- -- 90.0 322.8 -- -- -- -- 34. LP ( 1) O 10 -- -- 90.0 253.4 -- -- -- -- 35. LP ( 2) O 10 -- -- 179.9 27.8 -- -- -- -- 36. LP ( 3) O 10 -- -- 89.8 20.0 -- -- -- -- 62. BD*( 2) C 1 - C 2 90.0 310.2 0.0 0.0 90.0 0.0 0.0 90.0 68. BD*( 2) C 3 - C 4 90.0 189.4 0.0 0.0 90.0 0.0 0.0 90.0 73. BD*( 2) C 5 - C 6 90.0 69.7 0.0 0.0 90.0 0.0 0.0 90.0 76. BD*( 1) O 8 - C 9 90.0 230.3 0.0 0.0 90.0 180.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 1 - C 6 0.99 0.99 0.028 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 1 - H 12 0.85 0.99 0.026 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 2 - C 3 0.99 0.99 0.028 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 2 - H 13 0.85 0.99 0.026 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 3 - H 14 1.69 0.99 0.036 1. BD ( 1) C 1 - C 2 / 75. BD*( 1) C 6 - H 16 1.64 1.00 0.036 2. BD ( 2) C 1 - C 2 / 68. BD*( 2) C 3 - C 4 17.24 0.22 0.055 2. BD ( 2) C 1 - C 2 / 73. BD*( 2) C 5 - C 6 17.04 0.23 0.056 3. BD ( 1) C 1 - C 6 / 39. RY*( 3)Hg 7 0.68 0.88 0.022 3. BD ( 1) C 1 - C 6 / 61. BD*( 1) C 1 - C 2 1.02 0.99 0.028 3. BD ( 1) C 1 - C 6 / 64. BD*( 1) C 1 - H 12 0.81 0.99 0.025 3. BD ( 1) C 1 - C 6 / 66. BD*( 1) C 2 - H 13 1.72 0.99 0.037 3. BD ( 1) C 1 - C 6 / 72. BD*( 1) C 5 - C 6 0.92 1.03 0.028 3. BD ( 1) C 1 - C 6 / 74. BD*( 1) C 5 -Hg 7 1.45 0.60 0.029 3. BD ( 1) C 1 - C 6 / 75. BD*( 1) C 6 - H 16 0.75 1.00 0.024 4. BD ( 1) C 1 - H 12 / 61. BD*( 1) C 1 - C 2 1.29 0.91 0.031 4. BD ( 1) C 1 - H 12 / 63. BD*( 1) C 1 - C 6 1.26 0.92 0.030 4. BD ( 1) C 1 - H 12 / 65. BD*( 1) C 2 - C 3 3.36 0.91 0.049 4. BD ( 1) C 1 - H 12 / 66. BD*( 1) C 2 - H 13 0.54 0.91 0.020 4. BD ( 1) C 1 - H 12 / 72. BD*( 1) C 5 - C 6 3.40 0.95 0.051 4. BD ( 1) C 1 - H 12 / 75. BD*( 1) C 6 - H 16 0.56 0.92 0.020 5. BD ( 1) C 2 - C 3 / 61. BD*( 1) C 1 - C 2 0.99 0.99 0.028 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 1 - H 12 1.68 0.99 0.036 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 2 - H 13 0.85 0.99 0.026 5. BD ( 1) C 2 - C 3 / 67. BD*( 1) C 3 - C 4 0.98 0.99 0.028 5. BD ( 1) C 2 - C 3 / 69. BD*( 1) C 3 - H 14 0.85 0.99 0.026 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 4 - H 15 1.65 1.00 0.036 6. BD ( 1) C 2 - H 13 / 61. BD*( 1) C 1 - C 2 1.27 0.91 0.030 6. BD ( 1) C 2 - H 13 / 63. BD*( 1) C 1 - C 6 3.31 0.92 0.049 6. BD ( 1) C 2 - H 13 / 64. BD*( 1) C 1 - H 12 0.53 0.92 0.020 6. BD ( 1) C 2 - H 13 / 65. BD*( 1) C 2 - C 3 1.27 0.91 0.030 6. BD ( 1) C 2 - H 13 / 67. BD*( 1) C 3 - C 4 3.32 0.92 0.049 6. BD ( 1) C 2 - H 13 / 69. BD*( 1) C 3 - H 14 0.53 0.91 0.020 7. BD ( 1) C 3 - C 4 / 39. RY*( 3)Hg 7 0.79 0.88 0.024 7. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 2 - C 3 1.01 0.99 0.028 7. BD ( 1) C 3 - C 4 / 66. BD*( 1) C 2 - H 13 1.71 0.99 0.037 7. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 3 - H 14 0.81 0.99 0.025 7. BD ( 1) C 3 - C 4 / 70. BD*( 1) C 4 - C 5 0.89 1.03 0.027 7. BD ( 1) C 3 - C 4 / 71. BD*( 1) C 4 - H 15 0.76 1.00 0.025 7. BD ( 1) C 3 - C 4 / 74. BD*( 1) C 5 -Hg 7 1.50 0.60 0.029 8. BD ( 2) C 3 - C 4 / 62. BD*( 2) C 1 - C 2 17.46 0.22 0.055 8. BD ( 2) C 3 - C 4 / 73. BD*( 2) C 5 - C 6 18.10 0.23 0.057 9. BD ( 1) C 3 - H 14 / 61. BD*( 1) C 1 - C 2 3.36 0.91 0.049 9. BD ( 1) C 3 - H 14 / 65. BD*( 1) C 2 - C 3 1.28 0.91 0.030 9. BD ( 1) C 3 - H 14 / 66. BD*( 1) C 2 - H 13 0.54 0.91 0.020 9. BD ( 1) C 3 - H 14 / 67. BD*( 1) C 3 - C 4 1.27 0.92 0.031 9. BD ( 1) C 3 - H 14 / 70. BD*( 1) C 4 - C 5 3.40 0.95 0.051 9. BD ( 1) C 3 - H 14 / 71. BD*( 1) C 4 - H 15 0.56 0.92 0.020 10. BD ( 1) C 4 - C 5 / 37. RY*( 1)Hg 7 1.02 0.96 0.028 10. BD ( 1) C 4 - C 5 / 39. RY*( 3)Hg 7 2.34 0.90 0.041 10. BD ( 1) C 4 - C 5 / 40. RY*( 4)Hg 7 4.40 1.22 0.066 10. BD ( 1) C 4 - C 5 / 42. RY*( 6)Hg 7 1.63 0.99 0.036 10. BD ( 1) C 4 - C 5 / 47. RY*( 11)Hg 7 0.70 2.43 0.037 10. BD ( 1) C 4 - C 5 / 67. BD*( 1) C 3 - C 4 0.83 1.00 0.026 10. BD ( 1) C 4 - C 5 / 69. BD*( 1) C 3 - H 14 1.59 1.00 0.036 10. BD ( 1) C 4 - C 5 / 71. BD*( 1) C 4 - H 15 0.72 1.01 0.024 10. BD ( 1) C 4 - C 5 / 72. BD*( 1) C 5 - C 6 1.07 1.04 0.030 10. BD ( 1) C 4 - C 5 / 74. BD*( 1) C 5 -Hg 7 1.20 0.61 0.026 10. BD ( 1) C 4 - C 5 / 75. BD*( 1) C 6 - H 16 1.69 1.01 0.037 11. BD ( 1) C 4 - H 15 / 65. BD*( 1) C 2 - C 3 3.45 0.91 0.050 11. BD ( 1) C 4 - H 15 / 67. BD*( 1) C 3 - C 4 1.08 0.92 0.028 11. BD ( 1) C 4 - H 15 / 69. BD*( 1) C 3 - H 14 0.58 0.91 0.021 11. BD ( 1) C 4 - H 15 / 70. BD*( 1) C 4 - C 5 1.31 0.95 0.032 11. BD ( 1) C 4 - H 15 / 72. BD*( 1) C 5 - C 6 3.53 0.95 0.052 12. BD ( 1) C 5 - C 6 / 37. RY*( 1)Hg 7 1.19 0.96 0.031 12. BD ( 1) C 5 - C 6 / 38. RY*( 2)Hg 7 0.68 0.74 0.020 12. BD ( 1) C 5 - C 6 / 39. RY*( 3)Hg 7 1.96 0.90 0.037 12. BD ( 1) C 5 - C 6 / 40. RY*( 4)Hg 7 3.60 1.22 0.059 12. BD ( 1) C 5 - C 6 / 42. RY*( 6)Hg 7 0.54 0.99 0.021 12. BD ( 1) C 5 - C 6 / 43. RY*( 7)Hg 7 1.68 1.19 0.040 12. BD ( 1) C 5 - C 6 / 47. RY*( 11)Hg 7 0.68 2.43 0.036 12. BD ( 1) C 5 - C 6 / 63. BD*( 1) C 1 - C 6 0.84 1.00 0.026 12. BD ( 1) C 5 - C 6 / 64. BD*( 1) C 1 - H 12 1.60 1.00 0.036 12. BD ( 1) C 5 - C 6 / 70. BD*( 1) C 4 - C 5 1.08 1.04 0.030 12. BD ( 1) C 5 - C 6 / 71. BD*( 1) C 4 - H 15 1.75 1.01 0.038 12. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 5 -Hg 7 1.12 0.61 0.025 12. BD ( 1) C 5 - C 6 / 75. BD*( 1) C 6 - H 16 0.72 1.01 0.024 13. BD ( 2) C 5 - C 6 / 41. RY*( 5)Hg 7 1.27 0.33 0.020 13. BD ( 2) C 5 - C 6 / 62. BD*( 2) C 1 - C 2 17.20 0.22 0.055 13. BD ( 2) C 5 - C 6 / 68. BD*( 2) C 3 - C 4 18.91 0.22 0.058 14. BD ( 1) C 5 -Hg 7 / 63. BD*( 1) C 1 - C 6 5.17 0.87 0.060 14. BD ( 1) C 5 -Hg 7 / 67. BD*( 1) C 3 - C 4 5.24 0.87 0.060 14. BD ( 1) C 5 -Hg 7 / 70. BD*( 1) C 4 - C 5 2.21 0.91 0.040 14. BD ( 1) C 5 -Hg 7 / 71. BD*( 1) C 4 - H 15 0.67 0.88 0.022 14. BD ( 1) C 5 -Hg 7 / 72. BD*( 1) C 5 - C 6 1.95 0.91 0.038 14. BD ( 1) C 5 -Hg 7 / 74. BD*( 1) C 5 -Hg 7 1.14 0.49 0.023 14. BD ( 1) C 5 -Hg 7 / 75. BD*( 1) C 6 - H 16 0.74 0.88 0.023 15. BD ( 1) C 6 - H 16 / 61. BD*( 1) C 1 - C 2 3.48 0.91 0.050 15. BD ( 1) C 6 - H 16 / 63. BD*( 1) C 1 - C 6 1.09 0.91 0.028 15. BD ( 1) C 6 - H 16 / 64. BD*( 1) C 1 - H 12 0.59 0.91 0.021 15. BD ( 1) C 6 - H 16 / 70. BD*( 1) C 4 - C 5 3.56 0.95 0.052 15. BD ( 1) C 6 - H 16 / 72. BD*( 1) C 5 - C 6 1.32 0.95 0.032 24. CR ( 2)Hg 7 / 74. BD*( 1) C 5 -Hg 7 4.40 2.67 0.105 30. LP ( 4)Hg 7 / 70. BD*( 1) C 4 - C 5 1.35 0.92 0.032 30. LP ( 4)Hg 7 / 72. BD*( 1) C 5 - C 6 1.33 0.92 0.031 31. LP ( 5)Hg 7 / 73. BD*( 2) C 5 - C 6 2.85 0.44 0.035 73. BD*( 2) C 5 - C 6 / 41. RY*( 5)Hg 7 2.19 0.10 0.032 74. BD*( 1) C 5 -Hg 7 / 37. RY*( 1)Hg 7 13.11 0.35 0.140 74. BD*( 1) C 5 -Hg 7 / 38. RY*( 2)Hg 7 2.07 0.13 0.035 74. BD*( 1) C 5 -Hg 7 / 39. RY*( 3)Hg 7 1.90 0.28 0.051 74. BD*( 1) C 5 -Hg 7 / 46. RY*( 10)Hg 7 2.86 0.82 0.111 74. BD*( 1) C 5 -Hg 7 / 47. RY*( 11)Hg 7 0.94 1.82 0.094 74. BD*( 1) C 5 -Hg 7 / 49. RY*( 13)Hg 7 0.63 6.23 0.143 74. BD*( 1) C 5 -Hg 7 / 51. RY*( 15)Hg 7 2.38 2.19 0.165 74. BD*( 1) C 5 -Hg 7 / 52. RY*( 16)Hg 7 6.76 15.95 0.751 74. BD*( 1) C 5 -Hg 7 / 53. RY*( 17)Hg 7 6.56 27.71 0.976 74. BD*( 1) C 5 -Hg 7 / 54. RY*( 18)Hg 7 7.71 11.08 0.669 74. BD*( 1) C 5 -Hg 7 / 57. RY*( 21)Hg 7 4.14 9.32 0.450 74. BD*( 1) C 5 -Hg 7 / 63. BD*( 1) C 1 - C 6 1.03 0.39 0.044 74. BD*( 1) C 5 -Hg 7 / 67. BD*( 1) C 3 - C 4 1.03 0.39 0.044 74. BD*( 1) C 5 -Hg 7 / 70. BD*( 1) C 4 - C 5 0.78 0.42 0.040 74. BD*( 1) C 5 -Hg 7 / 71. BD*( 1) C 4 - H 15 0.54 0.39 0.033 74. BD*( 1) C 5 -Hg 7 / 72. BD*( 1) C 5 - C 6 0.67 0.42 0.037 74. BD*( 1) C 5 -Hg 7 / 75. BD*( 1) C 6 - H 16 0.53 0.40 0.032 from unit 1 to unit 2 14. BD ( 1) C 5 -Hg 7 / 77. BD*( 2) O 8 - C 9 0.06 0.76 0.006 14. BD ( 1) C 5 -Hg 7 / 78. BD*( 1) C 9 - O 10 0.22 0.69 0.011 14. BD ( 1) C 5 -Hg 7 / 79. BD*( 1) C 9 - C 11 0.06 0.66 0.006 23. CR ( 1)Hg 7 / 77. BD*( 2) O 8 - C 9 0.16 4.82 0.025 23. CR ( 1)Hg 7 / 78. BD*( 1) C 9 - O 10 0.59 4.75 0.048 23. CR ( 1)Hg 7 / 79. BD*( 1) C 9 - C 11 0.25 4.72 0.031 24. CR ( 2)Hg 7 / 78. BD*( 1) C 9 - O 10 0.23 2.87 0.023 24. CR ( 2)Hg 7 / 79. BD*( 1) C 9 - C 11 0.09 2.84 0.015 25. CR ( 3)Hg 7 / 77. BD*( 2) O 8 - C 9 0.05 2.94 0.011 29. LP ( 3)Hg 7 / 77. BD*( 2) O 8 - C 9 0.05 0.75 0.006 29. LP ( 3)Hg 7 / 78. BD*( 1) C 9 - O 10 0.16 0.68 0.010 30. LP ( 4)Hg 7 / 78. BD*( 1) C 9 - O 10 0.07 0.70 0.006 30. LP ( 4)Hg 7 / 79. BD*( 1) C 9 - C 11 0.19 0.67 0.010 74. BD*( 1) C 5 -Hg 7 / 77. BD*( 2) O 8 - C 9 0.35 0.27 0.021 74. BD*( 1) C 5 -Hg 7 / 78. BD*( 1) C 9 - O 10 1.61 0.20 0.037 74. BD*( 1) C 5 -Hg 7 / 79. BD*( 1) C 9 - C 11 0.65 0.17 0.022 from unit 2 to unit 1 16. BD ( 1) O 8 - C 9 / 41. RY*( 5)Hg 7 0.10 0.43 0.006 16. BD ( 1) O 8 - C 9 / 44. RY*( 8)Hg 7 0.19 0.76 0.011 17. BD ( 2) O 8 - C 9 / 37. RY*( 1)Hg 7 3.70 1.10 0.057 17. BD ( 2) O 8 - C 9 / 38. RY*( 2)Hg 7 2.05 0.87 0.038 17. BD ( 2) O 8 - C 9 / 39. RY*( 3)Hg 7 1.57 1.03 0.036 17. BD ( 2) O 8 - C 9 / 40. RY*( 4)Hg 7 2.02 1.36 0.047 17. BD ( 2) O 8 - C 9 / 42. RY*( 6)Hg 7 0.27 1.13 0.016 17. BD ( 2) O 8 - C 9 / 43. RY*( 7)Hg 7 0.91 1.32 0.031 17. BD ( 2) O 8 - C 9 / 46. RY*( 10)Hg 7 0.12 1.57 0.012 17. BD ( 2) O 8 - C 9 / 47. RY*( 11)Hg 7 0.15 2.57 0.018 17. BD ( 2) O 8 - C 9 / 52. RY*( 16)Hg 7 0.15 16.70 0.045 17. BD ( 2) O 8 - C 9 / 53. RY*( 17)Hg 7 0.12 28.46 0.053 17. BD ( 2) O 8 - C 9 / 54. RY*( 18)Hg 7 0.18 11.83 0.042 17. BD ( 2) O 8 - C 9 / 59. RY*( 23)Hg 7 0.08 1.25 0.009 17. BD ( 2) O 8 - C 9 / 74. BD*( 1) C 5 -Hg 7 0.63 0.75 0.021 18. BD ( 1) C 9 - O 10 / 37. RY*( 1)Hg 7 4.99 1.06 0.065 18. BD ( 1) C 9 - O 10 / 38. RY*( 2)Hg 7 0.77 0.83 0.023 18. BD ( 1) C 9 - O 10 / 39. RY*( 3)Hg 7 1.41 0.99 0.033 18. BD ( 1) C 9 - O 10 / 40. RY*( 4)Hg 7 3.89 1.32 0.064 18. BD ( 1) C 9 - O 10 / 42. RY*( 6)Hg 7 0.25 1.09 0.015 18. BD ( 1) C 9 - O 10 / 43. RY*( 7)Hg 7 0.47 1.28 0.022 18. BD ( 1) C 9 - O 10 / 47. RY*( 11)Hg 7 1.10 2.53 0.047 18. BD ( 1) C 9 - O 10 / 52. RY*( 16)Hg 7 0.10 16.66 0.037 18. BD ( 1) C 9 - O 10 / 53. RY*( 17)Hg 7 0.11 28.42 0.049 18. BD ( 1) C 9 - O 10 / 54. RY*( 18)Hg 7 0.14 11.79 0.037 18. BD ( 1) C 9 - O 10 / 59. RY*( 23)Hg 7 0.16 1.21 0.013 18. BD ( 1) C 9 - O 10 / 74. BD*( 1) C 5 -Hg 7 0.88 0.71 0.024 19. BD ( 1) C 9 - C 11 / 37. RY*( 1)Hg 7 0.07 0.93 0.007 19. BD ( 1) C 9 - C 11 / 39. RY*( 3)Hg 7 1.92 0.87 0.036 19. BD ( 1) C 9 - C 11 / 40. RY*( 4)Hg 7 0.09 1.19 0.009 19. BD ( 1) C 9 - C 11 / 42. RY*( 6)Hg 7 0.05 0.96 0.006 19. BD ( 1) C 9 - C 11 / 46. RY*( 10)Hg 7 0.39 1.40 0.021 19. BD ( 1) C 9 - C 11 / 47. RY*( 11)Hg 7 0.17 2.40 0.018 19. BD ( 1) C 9 - C 11 / 52. RY*( 16)Hg 7 0.15 16.54 0.045 19. BD ( 1) C 9 - C 11 / 53. RY*( 17)Hg 7 0.12 28.29 0.052 19. BD ( 1) C 9 - C 11 / 54. RY*( 18)Hg 7 0.09 11.67 0.028 19. BD ( 1) C 9 - C 11 / 57. RY*( 21)Hg 7 0.06 9.91 0.022 32. LP ( 1) O 8 / 37. RY*( 1)Hg 7 0.28 1.03 0.015 32. LP ( 1) O 8 / 38. RY*( 2)Hg 7 0.65 0.80 0.020 32. LP ( 1) O 8 / 39. RY*( 3)Hg 7 0.15 0.96 0.011 32. LP ( 1) O 8 / 40. RY*( 4)Hg 7 0.07 1.29 0.008 32. LP ( 1) O 8 / 43. RY*( 7)Hg 7 0.09 1.25 0.010 32. LP ( 1) O 8 / 46. RY*( 10)Hg 7 0.11 1.50 0.012 32. LP ( 1) O 8 / 74. BD*( 1) C 5 -Hg 7 0.68 0.68 0.021 33. LP ( 2) O 8 / 37. RY*( 1)Hg 7 1.79 0.67 0.032 33. LP ( 2) O 8 / 38. RY*( 2)Hg 7 2.97 0.44 0.033 33. LP ( 2) O 8 / 39. RY*( 3)Hg 7 0.46 0.60 0.015 33. LP ( 2) O 8 / 40. RY*( 4)Hg 7 0.29 0.93 0.015 33. LP ( 2) O 8 / 42. RY*( 6)Hg 7 0.68 0.70 0.020 33. LP ( 2) O 8 / 43. RY*( 7)Hg 7 0.09 0.89 0.008 33. LP ( 2) O 8 / 52. RY*( 16)Hg 7 0.37 16.27 0.072 33. LP ( 2) O 8 / 53. RY*( 17)Hg 7 0.23 28.03 0.075 33. LP ( 2) O 8 / 54. RY*( 18)Hg 7 0.31 11.40 0.055 33. LP ( 2) O 8 / 57. RY*( 21)Hg 7 0.10 9.64 0.029 33. LP ( 2) O 8 / 59. RY*( 23)Hg 7 0.06 0.82 0.006 33. LP ( 2) O 8 / 70. BD*( 1) C 4 - C 5 0.05 0.74 0.006 33. LP ( 2) O 8 / 74. BD*( 1) C 5 -Hg 7 9.43 0.32 0.051 34. LP ( 1) O 10 / 37. RY*( 1)Hg 7 0.47 1.02 0.020 34. LP ( 1) O 10 / 38. RY*( 2)Hg 7 0.75 0.79 0.022 34. LP ( 1) O 10 / 39. RY*( 3)Hg 7 0.20 0.95 0.012 34. LP ( 1) O 10 / 40. RY*( 4)Hg 7 0.47 1.28 0.022 34. LP ( 1) O 10 / 42. RY*( 6)Hg 7 0.10 1.05 0.009 34. LP ( 1) O 10 / 43. RY*( 7)Hg 7 0.53 1.24 0.023 34. LP ( 1) O 10 / 46. RY*( 10)Hg 7 0.11 1.49 0.011 34. LP ( 1) O 10 / 52. RY*( 16)Hg 7 0.06 16.62 0.028 34. LP ( 1) O 10 / 74. BD*( 1) C 5 -Hg 7 5.66 0.67 0.059 35. LP ( 2) O 10 / 41. RY*( 5)Hg 7 2.83 0.35 0.031 35. LP ( 2) O 10 / 44. RY*( 8)Hg 7 0.27 0.69 0.013 35. LP ( 2) O 10 / 45. RY*( 9)Hg 7 0.12 0.49 0.007 35. LP ( 2) O 10 / 48. RY*( 12)Hg 7 0.15 0.78 0.011 35. LP ( 2) O 10 / 73. BD*( 2) C 5 - C 6 0.07 0.25 0.004 36. LP ( 3) O 10 / 37. RY*( 1)Hg 7 3.47 0.74 0.048 36. LP ( 3) O 10 / 38. RY*( 2)Hg 7 3.26 0.52 0.040 36. LP ( 3) O 10 / 39. RY*( 3)Hg 7 2.16 0.68 0.037 36. LP ( 3) O 10 / 42. RY*( 6)Hg 7 0.32 0.77 0.015 36. LP ( 3) O 10 / 46. RY*( 10)Hg 7 0.15 1.22 0.013 36. LP ( 3) O 10 / 47. RY*( 11)Hg 7 0.08 2.21 0.013 36. LP ( 3) O 10 / 51. RY*( 15)Hg 7 0.98 2.59 0.049 36. LP ( 3) O 10 / 52. RY*( 16)Hg 7 2.01 16.35 0.176 36. LP ( 3) O 10 / 53. RY*( 17)Hg 7 1.80 28.10 0.219 36. LP ( 3) O 10 / 54. RY*( 18)Hg 7 2.20 11.48 0.155 36. LP ( 3) O 10 / 57. RY*( 21)Hg 7 1.02 9.72 0.097 36. LP ( 3) O 10 / 58. RY*( 22)Hg 7 0.12 6.71 0.027 36. LP ( 3) O 10 / 59. RY*( 23)Hg 7 0.19 0.90 0.013 36. LP ( 3) O 10 / 60. RY*( 24)Hg 7 0.08 2.08 0.012 36. LP ( 3) O 10 / 74. BD*( 1) C 5 -Hg 7 72.80 0.40 0.152 76. BD*( 1) O 8 - C 9 / 41. RY*( 5)Hg 7 0.15 0.17 0.011 76. BD*( 1) O 8 - C 9 / 48. RY*( 12)Hg 7 0.08 0.59 0.015 within unit 2 16. BD ( 1) O 8 - C 9 / 76. BD*( 1) O 8 - C 9 2.00 0.26 0.022 16. BD ( 1) O 8 - C 9 / 80. BD*( 1) C 11 - H 17 1.00 0.73 0.024 16. BD ( 1) O 8 - C 9 / 81. BD*( 1) C 11 - H 18 0.98 0.73 0.024 17. BD ( 2) O 8 - C 9 / 78. BD*( 1) C 9 - O 10 3.61 0.95 0.053 17. BD ( 2) O 8 - C 9 / 79. BD*( 1) C 9 - C 11 1.66 0.92 0.035 18. BD ( 1) C 9 - O 10 / 77. BD*( 2) O 8 - C 9 4.12 0.98 0.057 18. BD ( 1) C 9 - O 10 / 78. BD*( 1) C 9 - O 10 0.59 0.91 0.021 18. BD ( 1) C 9 - O 10 / 79. BD*( 1) C 9 - C 11 1.83 0.88 0.036 18. BD ( 1) C 9 - O 10 / 82. BD*( 1) C 11 - H 19 0.79 1.06 0.026 19. BD ( 1) C 9 - C 11 / 77. BD*( 2) O 8 - C 9 4.12 0.86 0.053 19. BD ( 1) C 9 - C 11 / 78. BD*( 1) C 9 - O 10 3.64 0.79 0.048 20. BD ( 1) C 11 - H 17 / 76. BD*( 1) O 8 - C 9 3.14 0.41 0.035 20. BD ( 1) C 11 - H 17 / 77. BD*( 2) O 8 - C 9 0.94 0.81 0.025 21. BD ( 1) C 11 - H 18 / 76. BD*( 1) O 8 - C 9 3.07 0.41 0.035 21. BD ( 1) C 11 - H 18 / 77. BD*( 2) O 8 - C 9 0.98 0.81 0.025 22. BD ( 1) C 11 - H 19 / 77. BD*( 2) O 8 - C 9 0.97 0.80 0.025 22. BD ( 1) C 11 - H 19 / 78. BD*( 1) C 9 - O 10 2.56 0.73 0.039 32. LP ( 1) O 8 / 78. BD*( 1) C 9 - O 10 1.79 0.88 0.036 33. LP ( 2) O 8 / 78. BD*( 1) C 9 - O 10 14.61 0.52 0.079 33. LP ( 2) O 8 / 79. BD*( 1) C 9 - C 11 13.61 0.49 0.075 34. LP ( 1) O 10 / 77. BD*( 2) O 8 - C 9 2.38 0.94 0.043 35. LP ( 2) O 10 / 76. BD*( 1) O 8 - C 9 66.70 0.19 0.101 36. LP ( 3) O 10 / 77. BD*( 2) O 8 - C 9 6.81 0.67 0.065 36. LP ( 3) O 10 / 78. BD*( 1) C 9 - O 10 1.20 0.60 0.025 36. LP ( 3) O 10 / 79. BD*( 1) C 9 - C 11 7.66 0.57 0.063 76. BD*( 1) O 8 - C 9 / 80. BD*( 1) C 11 - H 17 0.58 0.47 0.036 76. BD*( 1) O 8 - C 9 / 81. BD*( 1) C 11 - H 18 0.57 0.47 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5Hg) 1. BD ( 1) C 1 - C 2 1.98669 -0.59795 69(v),75(v),65(g),63(g) 64(g),66(g) 2. BD ( 2) C 1 - C 2 1.66951 -0.27736 68(v),73(v) 3. BD ( 1) C 1 - C 6 1.98431 -0.59566 66(v),74(v),61(g),72(g) 64(g),75(g),39(r) 4. BD ( 1) C 1 - H 12 1.98156 -0.52283 72(v),65(v),61(g),63(g) 75(v),66(v) 5. BD ( 1) C 2 - C 3 1.98671 -0.59813 64(v),71(v),61(g),67(g) 66(g),69(g) 6. BD ( 1) C 2 - H 13 1.98206 -0.52442 67(v),63(v),65(g),61(g) 69(v),64(v) 7. BD ( 1) C 3 - C 4 1.98428 -0.59632 74(v),66(v),65(g),70(g) 69(g),39(r),71(g) 8. BD ( 2) C 3 - C 4 1.67018 -0.27664 73(v),62(v) 9. BD ( 1) C 3 - H 14 1.98158 -0.52366 70(v),61(v),65(g),67(g) 71(v),66(v) 10. BD ( 1) C 4 - C 5 1.97288 -0.60833 40(v),39(v),75(v),42(v) 69(v),74(g),72(g),37(v) 67(g),71(g),47(v) 11. BD ( 1) C 4 - H 15 1.98107 -0.52372 72(v),65(v),70(g),67(g) 69(v) 12. BD ( 1) C 5 - C 6 1.97332 -0.60738 40(v),39(v),71(v),43(v) 64(v),74(g),37(v),70(g) 63(g),75(g),38(v),47(v) 42(v) 13. BD ( 2) C 5 - C 6 1.65761 -0.27856 68(v),62(v),41(v) 14. BD ( 1) C 5 -Hg 7 1.96728 -0.47989 67(v),63(v),70(g),72(g) 74(g),75(v),71(v),78(r) 77(r),79(r) 15. BD ( 1) C 6 - H 16 1.98071 -0.52023 70(v),61(v),72(g),63(g) 64(v) 23. CR ( 1)Hg 7 1.99931 -4.54197 78(r),79(r),77(r) 24. CR ( 2)Hg 7 1.99848 -2.66022 74(g),78(r),79(r) 25. CR ( 3)Hg 7 1.99965 -2.65885 77(r) 26. CR ( 4)Hg 7 1.99974 -2.66236 27. LP ( 1)Hg 7 1.99993 -0.48161 28. LP ( 2)Hg 7 1.99985 -0.48170 29. LP ( 3)Hg 7 1.99846 -0.47438 78(r),77(r) 30. LP ( 4)Hg 7 1.99354 -0.48805 70(v),72(v),79(r),78(r) 31. LP ( 5)Hg 7 1.98683 -0.49071 73(v) 37. RY*( 1)Hg 7 0.06731 0.35507 38. RY*( 2)Hg 7 0.03959 0.13185 39. RY*( 3)Hg 7 0.02233 0.28812 40. RY*( 4)Hg 7 0.01681 0.61398 41. RY*( 5)Hg 7 0.01330 0.05208 42. RY*( 6)Hg 7 0.00760 0.38551 43. RY*( 7)Hg 7 0.00551 0.57850 44. RY*( 8)Hg 7 0.00112 0.38817 45. RY*( 9)Hg 7 0.00070 0.18337 46. RY*( 10)Hg 7 0.00067 0.82620 47. RY*( 11)Hg 7 0.00053 1.82516 48. RY*( 12)Hg 7 0.00020 0.48011 49. RY*( 13)Hg 7 0.00007 6.23669 50. RY*( 14)Hg 7 0.00006 1.57724 51. RY*( 15)Hg 7 0.00003 2.20011 52. RY*( 16)Hg 7 0.00004 15.95831 53. RY*( 17)Hg 7 0.00000 27.71382 54. RY*( 18)Hg 7 0.00001 11.09021 55. RY*( 19)Hg 7 0.00000 6.19308 56. RY*( 20)Hg 7 0.00000 1.64192 57. RY*( 21)Hg 7 0.00000 9.32850 58. RY*( 22)Hg 7 0.00000 6.32034 59. RY*( 23)Hg 7 0.00000 0.51004 60. RY*( 24)Hg 7 0.00000 1.69474 61. BD*( 1) C 1 - C 2 0.02043 0.38983 62. BD*( 2) C 1 - C 2 0.33680 -0.05807 68(v),73(v) 63. BD*( 1) C 1 - C 6 0.02570 0.39291 64. BD*( 1) C 1 - H 12 0.01136 0.39103 65. BD*( 1) C 2 - C 3 0.02033 0.38974 66. BD*( 1) C 2 - H 13 0.01145 0.38972 67. BD*( 1) C 3 - C 4 0.02637 0.39189 68. BD*( 2) C 3 - C 4 0.33688 -0.05669 62(v),73(v) 69. BD*( 1) C 3 - H 14 0.01134 0.39042 70. BD*( 1) C 4 - C 5 0.02702 0.42960 71. BD*( 1) C 4 - H 15 0.01198 0.39928 72. BD*( 1) C 5 - C 6 0.02555 0.42935 73. BD*( 2) C 5 - C 6 0.33469 -0.04965 68(v),62(v),41(v) 74. BD*( 1) C 5 -Hg 7 0.30426 0.00629 37(g),54(g),52(g),53(g) 57(g),46(g),51(g),38(g) 39(g),78(r),63(v),67(v) 47(g),70(g),49(g),72(g) 79(r),71(v),75(v),77(r) 75. BD*( 1) C 6 - H 16 0.01211 0.40216 ------------------------------- Total Lewis 118.73557 ( 98.5949%) Valence non-Lewis 1.51627 ( 1.2591%) Rydberg non-Lewis 0.17590 ( 0.1461%) ------------------------------- Total unit 1 120.42774 (100.0000%) Charge unit 1 0.57226 Molecular unit 2 (C2H3O2) 16. BD ( 1) O 8 - C 9 1.99476 -0.37325 76(g),80(v),81(v),44(r) 41(r) 17. BD ( 2) O 8 - C 9 1.96495 -0.74272 37(r),78(g),38(r),40(r) 79(g),39(r),43(r),74(r) 42(r),54(r),47(r),52(r) 53(r),46(r),59(r) 18. BD ( 1) C 9 - O 10 1.95923 -0.70213 37(r),77(g),40(r),79(g) 39(r),47(r),74(r),82(v) 38(r),78(g),43(r),42(r) 59(r),54(r),53(r),52(r) 19. BD ( 1) C 9 - C 11 1.97148 -0.57761 77(g),78(g),39(r),46(r) 47(r),52(r),53(r),54(r) 40(r),37(r),57(r),42(r) 20. BD ( 1) C 11 - H 17 1.98144 -0.52523 76(v),77(v) 21. BD ( 1) C 11 - H 18 1.98162 -0.52523 76(v),77(v) 22. BD ( 1) C 11 - H 19 1.98984 -0.52381 78(v),77(v) 32. LP ( 1) O 8 1.98143 -0.67225 78(v),74(r),38(r),37(r) 39(r),46(r),43(r),40(r) 33. LP ( 2) O 8 1.85064 -0.31273 78(v),79(v),74(r),38(r) 37(r),42(r),39(r),52(r) 54(r),40(r),53(r),57(r) 43(r),59(r),70(r) 34. LP ( 1) O 10 1.98190 -0.66202 74(r),77(v),38(r),43(r) 37(r),40(r),39(r),46(r) 42(r),52(r) 35. LP ( 2) O 10 1.68925 -0.30199 76(v),41(r),44(r),48(r) 45(r),73(r) 36. LP ( 3) O 10 1.68577 -0.38944 74(r),79(v),77(v),37(r) 38(r),54(r),39(r),52(r) 53(r),78(g),57(r),51(r) 42(r),59(r),46(r),58(r) 47(r),60(r) 76. BD*( 1) O 8 - C 9 0.33281 -0.11350 80(v),81(v),41(r),48(r) 77. BD*( 2) O 8 - C 9 0.05177 0.28035 78. BD*( 1) C 9 - O 10 0.07761 0.20941 79. BD*( 1) C 9 - C 11 0.06681 0.18010 80. BD*( 1) C 11 - H 17 0.00385 0.35293 81. BD*( 1) C 11 - H 18 0.00384 0.35307 82. BD*( 1) C 11 - H 19 0.00328 0.35909 ------------------------------- Total Lewis 31.03231 ( 98.2898%) Valence non-Lewis 0.53996 ( 1.7102%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 31.57226 (100.0000%) Charge unit 2 -0.57226 1|1|UNPC-UNK|SP|RB3LYP|CEP-4G|C8H8Hg1O2|PCUSER|26-Feb-2008|0||# B3LYP CEP-4G POP=(nbo, full)||NBO||0,1|C,0,3.624173,1.683863,-0.000135|C,0,4 .606639,0.522335,0.000645|C,0,4.07822,-0.904198,0.000922|C,0,2.576687, -1.151791,0.000522|C,0,1.608362,-0.004358,-0.000225|C,0,2.128344,1.404 804,-0.000545|Hg,0,-0.402971,-0.308507,-0.000269|O,0,-2.119672,1.53207 ,0.000291|C,0,-3.012712,0.456638,0.000198|O,0,-2.451654,-0.88006,-0.00 0257|C,0,-4.66161,0.620446,0.0011|H,0,4.010463,2.761194,-0.000317|H,0, 5.733853,0.719766,0.00101|H,0,4.808939,-1.78488,0.001449|H,0,2.200844, -2.226362,0.000742|H,0,1.404494,2.284388,-0.001181|H,0,-5.066886,0.107 085,0.95029|H,0,-5.069741,0.091312,-0.938079|H,0,-4.902278,1.745555,-0 .007525||Version=IA32W-G03RevD.01|State=1-A|HF=-235.1140748|RMSD=7.305 e-005|Thermal=0.|Dipole=-0.4431103,-0.31303,0.0008149|PG=C01 [X(C8H8Hg 1O2)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 26 19:39:32 2008.