From ded715c81c8068a3f84e743f33d5dd93863d1ee1 Mon Sep 17 00:00:00 2001 From: William Richards Date: Sun, 17 Aug 2014 14:40:47 -0400 Subject: [PATCH 1/3] add check in vasprun tests for correct pdos array shape Former-commit-id: efcab6c80974d9d777b3b482a73e469a88f2bcf1 [formerly 1c59060dd310c4cd5239f9d86b2df30184414900] Former-commit-id: 066fcc0793cd5937c1479ec67d61c7ac2d157fb3 --- pymatgen/io/vaspio/tests/test_vasp_output.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/pymatgen/io/vaspio/tests/test_vasp_output.py b/pymatgen/io/vaspio/tests/test_vasp_output.py index d6a4cce0d07..77b6f61c8d2 100644 --- a/pymatgen/io/vaspio/tests/test_vasp_output.py +++ b/pymatgen/io/vaspio/tests/test_vasp_output.py @@ -30,6 +30,12 @@ class VasprunTest(unittest.TestCase): def test_properties(self): filepath = os.path.join(test_dir, 'vasprun.xml') vasprun = Vasprun(filepath) + + #test pdos parsing + pdos0 = vasprun.complete_dos.pdos[vasprun.final_structure[0]] + pdos_shape = np.array(pdos0[Orbital.s][1]).shape + self.assertEqual(pdos_shape, (301, )) + filepath2 = os.path.join(test_dir, 'lifepo4.xml') vasprun_ggau = Vasprun(filepath2, parse_projected_eigen=True) totalscsteps = sum([len(i['electronic_steps']) From c98a72ea831e99b9f2ac496f2627b44191eef731 Mon Sep 17 00:00:00 2001 From: William Richards Date: Sun, 17 Aug 2014 15:21:05 -0400 Subject: [PATCH 2/3] fixed pdos parsing bug Former-commit-id: e88dd57ad761d6cd4762f312a93e7e4bdaab42c9 [formerly 6db6b726d550d181cf12495b92e83d34bad95e12] Former-commit-id: 309441912d1acc2c164c089febc974eb02391ccc --- pymatgen/io/vaspio/tests/test_vasp_output.py | 5 +++-- pymatgen/io/vaspio/vasp_output.py | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/pymatgen/io/vaspio/tests/test_vasp_output.py b/pymatgen/io/vaspio/tests/test_vasp_output.py index 77b6f61c8d2..98cbad909dd 100644 --- a/pymatgen/io/vaspio/tests/test_vasp_output.py +++ b/pymatgen/io/vaspio/tests/test_vasp_output.py @@ -33,8 +33,9 @@ def test_properties(self): #test pdos parsing pdos0 = vasprun.complete_dos.pdos[vasprun.final_structure[0]] - pdos_shape = np.array(pdos0[Orbital.s][1]).shape - self.assertEqual(pdos_shape, (301, )) + self.assertAlmostEqual(pdos0[Orbital.s][1][16], 0.0026) + self.assertAlmostEqual(pdos0[Orbital.pz][-1][16], 0.0012) + self.assertEqual(pdos0[Orbital.s][1].shape, (301, )) filepath2 = os.path.join(test_dir, 'lifepo4.xml') vasprun_ggau = Vasprun(filepath2, parse_projected_eigen=True) diff --git a/pymatgen/io/vaspio/vasp_output.py b/pymatgen/io/vaspio/vasp_output.py index e6fbf623ef0..77935f8412b 100644 --- a/pymatgen/io/vaspio/vasp_output.py +++ b/pymatgen/io/vaspio/vasp_output.py @@ -820,7 +820,7 @@ def _parse_dos(self, elem): data = np.array(_parse_varray(ss)) nrow, ncol = data.shape for j in xrange(1, ncol): - pdos[Orbital.from_vasp_index(j - 1)][spin] = data + pdos[Orbital.from_vasp_index(j - 1)][spin] = data[:, j] pdoss.append(pdos) elem.clear() return Dos(efermi, energies, tdensities), \ From e4184de3224ab3caca31a7728677be96cb2c0ebb Mon Sep 17 00:00:00 2001 From: Xiaohui Qu Date: Sun, 17 Aug 2014 14:59:57 -0700 Subject: [PATCH 3/3] fix crowd NBO charges parsing bug Former-commit-id: 23dc858fa7bcbba9b2a8da3f920e9190179e4208 [formerly 276c58b1141d4775f5a18aa100debd99c3e8d09e] Former-commit-id: bd3173c9035aa389496276f489f64b0351870c96 --- pymatgen/io/qchemio.py | 2 +- pymatgen/io/tests/test_qchemio.py | 32 + test_files/molecules/crowd_nbo_charges.qcout | 8567 ++++++++++++++++++ 3 files changed, 8600 insertions(+), 1 deletion(-) create mode 100644 test_files/molecules/crowd_nbo_charges.qcout diff --git a/pymatgen/io/qchemio.py b/pymatgen/io/qchemio.py index 8c698d7ce1d..31cf4607df2 100644 --- a/pymatgen/io/qchemio.py +++ b/pymatgen/io/qchemio.py @@ -1209,7 +1209,7 @@ def _parse_job(cls, output): "k?cal/mol") detailed_charge_pattern = re.compile("(Ground-State )?(?P\w+)( Net)?" " Atomic Charges") - nbo_charge_pattern = re.compile("(?P[A-Z][a-z]{0,2})\s+(?P\d+)\s+(?P\-?\d\.\d+)" + nbo_charge_pattern = re.compile("(?P[A-Z][a-z]{0,2})\s*(?P\d+)\s+(?P\-?\d\.\d+)" "\s+(?P\-?\d+\.\d+)\s+(?P\-?\d+\.\d+)" "\s+(?P\-?\d+\.\d+)\s+(?P\-?\d+\.\d+)" "(\s+(?P\-?\d\.\d+))?") diff --git a/pymatgen/io/tests/test_qchemio.py b/pymatgen/io/tests/test_qchemio.py index 5a584ad48c5..3b2d60a4b93 100644 --- a/pymatgen/io/tests/test_qchemio.py +++ b/pymatgen/io/tests/test_qchemio.py @@ -1714,6 +1714,38 @@ def test_nbo_charges(self): 0.86201, 0.85672, -0.35698, -0.35373, -0.35782, -0.35647, -0.35646, -0.35787, -1.26555] self.assertEqual(qcout.data[0]["charges"]["nbo"], ans) + filename = os.path.join(test_dir, "crowd_nbo_charges.qcout") + qcout = QcOutput(filename) + self.assertEqual( + qcout.data[0]["charges"]["nbo"], + [-0.33917, -0.6104, -0.15912, -0.17751, -0.61817, -0.3357, 0.24671, + 0.19942, 0.19325, 0.2362, 0.23982, 0.21985, 0.2305, 0.20444, + 0.23179, 0.20491, 0.85965, -0.59655, -0.59561, -0.14789, -0.13859, + -0.32712, -0.33359, 0.21602, 0.22383, 0.2123, 0.22759, 0.2507, + 0.20098, 0.18631, 0.24945, 0.19709, 0.20274, -0.34831, -0.56307, + -0.14572, -0.1431, -0.55866, -0.3572, 0.22695, 0.21983, 0.1963, + 0.20977, 0.22298, 0.20875, 0.21081, 0.19586, 0.24708, 0.20067, + -0.34288, -0.55793, -0.16806, -0.15609, -0.56464, -0.34695, + 0.22555, 0.20417, 0.206, 0.20825, 0.22409, 0.25415, 0.20977, + 0.18976, 0.24647, 0.1993, -0.33605, -0.59395, -0.15985, -0.18024, + -0.60646, -0.32742, 0.22909, 0.19347, 0.21872, 0.2203, 0.23518, + 0.25185, 0.23523, 0.18666, 0.22737, 0.2205, -0.35902, -0.56138, + -0.14552, -0.14903, -0.55491, -0.3493, 0.22826, 0.21789, 0.19075, + 0.20898, 0.21343, 0.21715, 0.20794, 0.19695, 0.2429, 0.18482, + -0.33943, -0.55659, -0.16437, -0.14503, -0.56155, -0.34131, + 0.22339, 0.20483, 0.19376, 0.23395, 0.20784, 0.2096, 0.21945, + 0.19192, 0.23089, 0.20493, -0.32963, -0.56949, -0.1446, -0.15244, + -0.55482, -0.34848, 0.22802, 0.20471, 0.19704, 0.20744, 0.22332, + 0.2206, 0.20734, 0.18871, 0.22907, 0.20741, -0.33856, -0.564, + -0.16575, -0.17422, -0.56032, -0.3426, 0.22585, 0.20169, 0.20529, + 0.20836, 0.21329, 0.25353, 0.23374, 0.19306, 0.23582, 0.20196, + -0.34069, -0.56522, -0.17228, -0.17503, -0.55505, -0.34264, + 0.22696, 0.19604, 0.20515, 0.23964, 0.2437, 0.2111, 0.21204, + 0.19975, 0.2347, 0.18835, -0.34324, -0.55184, -0.16086, -0.15907, + -0.56319, -0.3384, 0.23866, 0.19808, 0.19728, 0.20205, 0.24698, + 0.21416, 0.20398, 0.20475, 0.2265, 0.20141, -0.34339, -0.56344, + -0.14955, -0.14878, -0.55906, -0.34506, 0.23937, 0.20027, 0.19671, + 0.2085, 0.21693, 0.22164, 0.20863, 0.20703, 0.22889, 0.1916]) def test_simple_aimd(self): filename = os.path.join(test_dir, "h2o_aimd.qcout") diff --git a/test_files/molecules/crowd_nbo_charges.qcout b/test_files/molecules/crowd_nbo_charges.qcout new file mode 100644 index 00000000000..88c23fea29e --- /dev/null +++ b/test_files/molecules/crowd_nbo_charges.qcout @@ -0,0 +1,8567 @@ + +Running Job 1 of 1 mol.qcinp +qchem mol.qcinp_11594.0 /scratch3/scratchdirs/xhqu/qc_scratch/qchem11594/ 24 +aprun -n 24 /global/project/projectdirs/jcesr/qchem/qc41/exe/qcprog.exe mol.qcinp_11594.0 /scratch3/scratchdirs/xhqu/qc_scratch/qchem11594/ + +Process 0 of 24 is on nid03198 - thread support 0 +Process 1 of 24 is on nid03198 - thread support 0 +Process 2 of 24 is on nid03198 - thread support 0 +Process 4 of 24 is on nid03198 - thread support 0 +Process 3 of 24 is on nid03198 - thread support 0 +Process 5 of 24 is on nid03198 - thread support 0 +Process 6 of 24 is on nid03198 - thread support 0 +Process 23 of 24 is on nid03198 - thread support 0 +initial socket setup ...start 0 nproc 24 +initial socket setup ...done 0 nproc 24 +now start server 0 ... + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, + A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, + R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, + J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, + V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, + J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, + A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, + G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, + I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, + J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, + H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, + F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, + A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Additional authors for Version 3.1: + Z. Gan, Y. Zhao, N. E. SchultzD. Truhlar, E. Epifanovsky, M. Oana + + Additional authors for Version 3.2: + R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, + D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, + W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, + D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, + V. Vanovschi, C. F. Williams, Q. Wu, Z.-Q. You + + Additional authors for Version 4.0: + A. Aspuru-Guzik, Y. Bernard, C. Chang, J. Deng, A. Dreuw, M. Diedenhofen, + R. G. Edgar, D. Ghosh, W. A. Goddard III, M. Goldey, L. D. Jacobson, + M. Gordon, B. Kaduk, I. Kaliman, K. Khistyaev, R. King, A. Klamt, + D. Kosenkov, T. Kus, D. Lambrecht, A. Landau, A. W. Lange, K. Lawler, F. Liu, + J. Liu, R. Olivares-Amaya, S. P. Mao, J. Parkhill, N. Russ, M. Schmidt, + N. Shenvi, D. Small, Y. C. Su, E. Sundstrom, L. Vogt, O. Vydrov, M. Watson, + M. Wormit, X. Xu, S. Yeganeh, I. Y. Zhang, D. Zuev + + Additional authors for Version 4.1: + X. Feng, M. W. D. Hanson-Heine, P. Horn, H. Ji, A. Laurent, R. Peverati, + N. Mardirossian, N. Sergueev, S. Sharada, P. Zimmerman + + + Q-Chem, Version 4.1, Q-Chem, Inc., Pittsburgh, PA (2013). + + Intel X86 Linux Version 4.1.1 + + Q-chem begins on Fri Aug 15 23:29:07 2014 + + Host: nid00897 + + Scratch files written to /scratch3/scratchdirs/xhqu/qc_scratch/qchem11594.0// + Nov1913 .. -1 + Parallel job on 24 processors + +Processing $rem in /global/project/projectdirs/jcesr/qchem/qc41/config/preferences. + MEM_TOTAL 4000 +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +Li(DME)12 singlet cation BLYP-D3/3-21+G* atomic charge +Gas Phase +{ +"current_method_id": 1, +"methods": [ +"increase_iter", +"rca_diis", +"gwh", +"gdm", +"rca", +"core+rca" +] +} +$end + + +$molecule +1 1 +C -0.54928600 -1.40863500 1.81308000 +O 0.31229700 -0.29210100 1.93107100 +C 1.55762200 -0.45079800 1.27809600 +C 1.44299300 -0.08334600 -0.19889400 +O 1.17229500 1.31383900 -0.19717700 +C 1.25501800 1.89588500 -1.48502400 +H -1.44962400 -1.10344700 2.36880300 +H -0.10469200 -2.28703700 2.29883400 +H -0.77418600 -1.63256000 0.76442500 +H 1.94762100 -1.47860200 1.41116900 +H 2.22268800 0.24669100 1.83528700 +H 0.62440400 -0.61897300 -0.71589900 +H 2.38876400 -0.28499000 -0.73963700 +H 2.29474700 1.88091100 -1.83638600 +H 0.91183900 2.92940700 -1.33666100 +H 0.60259400 1.38361200 -2.20385400 +Li -0.53392900 1.60783200 1.23819100 +O -2.35826100 1.24034400 -0.21503800 +O -2.42876400 1.21899300 2.57218300 +C -3.35808200 0.56264700 0.53290100 +C -3.57845700 1.43923600 1.76642200 +C -2.52465800 1.81542600 3.85070600 +C -2.11862500 0.65154300 -1.48008300 +H -3.00340800 -0.45196900 0.79317000 +H -4.28918200 0.48936400 -0.06337400 +H -4.49235000 1.14093200 2.31069000 +H -3.65324300 2.51288500 1.51001700 +H -1.54341500 1.60503000 4.30869300 +H -3.31134300 1.33216800 4.44011100 +H -2.69471400 2.89336800 3.78059900 +H -1.41535100 1.35475700 -1.96225700 +H -3.03747400 0.58990200 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pairs + Smallest overlap matrix eigenvalue = 1.13E-06 + + Q-Chem warning in module ../qchem/stvman/mkSTV.C, line 251: + + Overlap eigenvalue is smaller than square root of threshold + + + Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000188 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + A restricted Kohn-Sham SCF calculation will be + performed using Relaxed Constraint Minimization + Pulay DIIS + Exchange: Becke88 Correlation: LYP + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-05 + Requested basis set is 3-21+G(d) + There are 532 shells and 1189 basis functions + A cutoff of 1.0D-09 yielded 55602 shell pairs + There are 366690 function pairs + Inaccurate integrated density: + Number of electrons = 602 + Numerical integral = 603.020674157653 + Relative error = 0.1695472023 % + Inaccurate integrated density: + Number of electrons = 602 + Numerical integral = 603.020674157653 + Relative error = 0.1695472023 % + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -3701.1257773396 2.24E-02 + 2 -3691.6203996627 2.51E-03 + 3 -3692.0710369461 6.85E-04 Done RCA. 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0.777 0.780 0.782 0.785 0.790 0.793 0.795 0.797 + 0.799 0.800 0.804 0.806 0.807 0.808 0.813 0.816 + 0.817 0.820 0.821 0.824 0.827 0.832 0.832 0.833 + 0.837 0.840 0.840 0.842 0.843 0.847 0.851 0.853 + 0.854 0.855 0.859 0.860 0.862 0.864 0.867 0.869 + 0.870 0.874 0.876 0.880 0.882 0.885 0.886 0.889 + 0.892 0.895 0.896 0.899 0.900 0.902 0.904 0.904 + 0.907 0.909 0.915 0.918 0.919 0.922 0.927 0.929 + 0.931 0.933 0.938 0.940 0.942 0.945 0.948 0.952 + 0.954 0.955 0.958 0.960 0.963 0.965 0.969 0.971 + 0.973 0.977 0.981 0.984 0.985 0.987 0.990 0.992 + 0.995 0.997 1.000 1.004 1.008 1.010 1.013 1.016 + 1.020 1.022 1.027 1.027 1.030 1.032 1.034 1.037 + 1.039 1.043 1.045 1.047 1.049 1.051 1.056 1.058 + 1.063 1.066 1.066 1.067 1.069 1.071 1.074 1.076 + 1.080 1.084 1.088 1.090 1.091 1.093 1.098 1.098 + 1.103 1.106 1.110 1.112 1.113 1.115 1.116 1.118 + 1.120 1.123 1.127 1.129 1.130 1.133 1.136 1.138 + 1.139 1.144 1.146 1.148 1.153 1.155 1.157 1.160 + 1.161 1.166 1.166 1.167 1.170 1.173 1.177 1.179 + 1.181 1.184 1.187 1.189 1.189 1.194 1.196 1.198 + 1.201 1.205 1.207 1.209 1.212 1.213 1.218 1.220 + 1.223 1.224 1.229 1.231 1.233 1.236 1.237 1.240 + 1.244 1.244 1.252 1.253 1.254 1.262 1.265 1.269 + 1.273 1.276 1.280 1.281 1.288 1.291 1.292 1.296 + 1.302 1.305 1.308 1.314 1.317 1.322 1.326 1.330 + 1.338 1.343 1.344 1.348 1.357 1.358 1.363 1.365 + 1.366 1.375 1.379 1.384 1.388 1.394 1.400 1.405 + 1.409 1.415 1.429 1.431 1.436 1.437 1.453 1.458 + 1.464 1.468 1.479 1.486 1.490 1.499 1.512 1.528 + 1.534 1.542 1.557 1.565 1.568 1.597 1.603 1.658 + 1.668 1.680 1.686 1.688 1.695 1.700 1.704 1.707 + 1.708 1.709 1.719 1.723 1.733 1.734 1.737 1.746 + 1.751 1.757 1.764 1.767 1.773 1.781 1.783 1.790 + 1.796 1.797 1.802 1.808 1.811 1.815 1.818 1.821 + 1.822 1.829 1.830 1.832 1.841 1.842 1.844 1.852 + 1.854 1.859 1.864 1.866 1.869 1.873 1.873 1.876 + 1.884 1.887 1.892 1.894 1.905 1.907 1.917 1.929 + 1.934 1.944 1.952 1.959 1.961 1.966 1.968 1.972 + 1.985 1.989 1.993 2.000 2.007 2.023 2.024 2.026 + 2.032 2.040 2.042 2.048 2.053 2.056 2.059 2.061 + 2.075 2.079 2.084 2.094 2.096 2.099 2.107 2.124 + 2.129 2.137 2.145 2.159 2.162 2.176 2.176 2.188 + 2.191 2.204 2.212 2.215 2.221 2.241 2.253 2.259 + 2.275 2.295 2.299 2.316 2.324 2.335 2.341 2.360 + 2.382 2.391 2.407 2.419 2.464 2.497 2.558 2.620 + 3.137 3.149 3.168 3.177 3.181 3.187 3.191 3.195 + 3.209 3.217 3.236 3.239 3.256 3.263 3.284 3.310 + 3.323 3.329 3.346 3.357 3.404 3.467 3.490 3.510 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.918710 + 2 O 1.727232 + 3 C -2.803142 + 4 C -2.504968 + 5 O 1.830303 + 6 C -0.762285 + 7 H 0.337913 + 8 H 0.277998 + 9 H 0.279030 + 10 H 0.307117 + 11 H 0.340273 + 12 H 0.324556 + 13 H 0.302895 + 14 H 0.290748 + 15 H 0.298194 + 16 H 0.284545 + 17 Li -2.888030 + 18 O 1.022887 + 19 O 1.005079 + 20 C -0.272544 + 21 C -1.239666 + 22 C -0.672768 + 23 C -1.217450 + 24 H 0.299629 + 25 H 0.272177 + 26 H 0.254110 + 27 H 0.309910 + 28 H 0.322314 + 29 H 0.254474 + 30 H 0.235843 + 31 H 0.323147 + 32 H 0.248184 + 33 H 0.280178 + 34 C -0.983490 + 35 O 0.429136 + 36 C -0.556742 + 37 C -0.707389 + 38 O 0.281594 + 39 C -0.827147 + 40 H 0.275986 + 41 H 0.298414 + 42 H 0.242810 + 43 H 0.246624 + 44 H 0.283237 + 45 H 0.248355 + 46 H 0.243747 + 47 H 0.229166 + 48 H 0.316002 + 49 H 0.260126 + 50 C -0.570674 + 51 O 0.473564 + 52 C -0.994129 + 53 C -0.960036 + 54 O 0.527195 + 55 C -0.756041 + 56 H 0.252220 + 57 H 0.270823 + 58 H 0.239088 + 59 H 0.248064 + 60 H 0.304358 + 61 H 0.302728 + 62 H 0.257029 + 63 H 0.234893 + 64 H 0.312038 + 65 H 0.243304 + 66 C -0.279042 + 67 O 1.291202 + 68 C -3.130070 + 69 C -1.647924 + 70 O 1.523682 + 71 C -0.159815 + 72 H 0.293657 + 73 H 0.247015 + 74 H 0.305222 + 75 H 0.280363 + 76 H 0.306755 + 77 H 0.346611 + 78 H 0.330844 + 79 H 0.237221 + 80 H 0.296035 + 81 H 0.299169 + 82 C -0.778574 + 83 O 0.341413 + 84 C -0.432895 + 85 C -1.093466 + 86 O 0.361099 + 87 C -0.801122 + 88 H 0.295340 + 89 H 0.308867 + 90 H 0.228101 + 91 H 0.239995 + 92 H 0.259129 + 93 H 0.272953 + 94 H 0.247923 + 95 H 0.232289 + 96 H 0.315351 + 97 H 0.242213 + 98 C -0.536974 + 99 O 0.343420 + 100 C -0.823784 + 101 C -0.889851 + 102 O 0.351260 + 103 C -0.682575 + 104 H 0.248908 + 105 H 0.236575 + 106 H 0.238107 + 107 H 0.325217 + 108 H 0.245602 + 109 H 0.248736 + 110 H 0.271274 + 111 H 0.232232 + 112 H 0.275151 + 113 H 0.241511 + 114 C -0.810568 + 115 O 0.586875 + 116 C -0.931858 + 117 C -0.046005 + 118 O 0.341118 + 119 C -1.328491 + 120 H 0.272104 + 121 H 0.256200 + 122 H 0.237933 + 123 H 0.249765 + 124 H 0.269084 + 125 H 0.295980 + 126 H 0.242992 + 127 H 0.235296 + 128 H 0.303045 + 129 H 0.322445 + 130 C -0.788773 + 131 O 0.623970 + 132 C -1.446276 + 133 C -0.778712 + 134 O 0.492460 + 135 C -0.434340 + 136 H 0.282984 + 137 H 0.241498 + 138 H 0.246060 + 139 H 0.258636 + 140 H 0.254103 + 141 H 0.317609 + 142 H 0.295904 + 143 H 0.231489 + 144 H 0.255765 + 145 H 0.242452 + 146 C -0.436044 + 147 O 0.587267 + 148 C -0.635393 + 149 C -1.936681 + 150 O 0.306083 + 151 C -0.489062 + 152 H 0.243717 + 153 H 0.248365 + 154 H 0.245615 + 155 H 0.313302 + 156 H 0.306977 + 157 H 0.286388 + 158 H 0.266471 + 159 H 0.227471 + 160 H 0.239763 + 161 H 0.224650 + 162 C -0.516692 + 163 O 0.310973 + 164 C -0.268775 + 165 C -1.972127 + 166 O 0.316118 + 167 C -0.524040 + 168 H 0.253167 + 169 H 0.246847 + 170 H 0.223566 + 171 H 0.263313 + 172 H 0.344943 + 173 H 0.267611 + 174 H 0.240575 + 175 H 0.233329 + 176 H 0.256970 + 177 H 0.234160 + 178 C -0.693320 + 179 O 0.371483 + 180 C -0.705498 + 181 C -0.875502 + 182 O 0.402423 + 183 C -0.663393 + 184 H 0.267672 + 185 H 0.275810 + 186 H 0.228091 + 187 H 0.246798 + 188 H 0.282851 + 189 H 0.272720 + 190 H 0.246753 + 191 H 0.239217 + 192 H 0.255197 + 193 H 0.230752 + ---------------------------------------- + Sum of atomic charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 4.8032 + Dipole Moment (Debye) + X -0.2537 Y -2.4171 Z 0.4666 + Tot 2.4748 + Quadrupole Moments (Debye-Ang) + XX -370.2208 XY -4.4290 YY -368.7107 + XZ -10.1979 YZ -11.3313 ZZ -401.1486 + Octapole Moments (Debye-Ang^2) + XXX -66.4641 XXY 41.4049 XYY 34.5337 + YYY -105.6183 XXZ -30.6964 XYZ -7.3720 + YYZ 60.5702 XZZ 67.4002 YZZ -106.4280 + ZZZ 6.9437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -32645.0166 XXXY 150.2520 XXYY -9468.3428 + XYYY -317.9090 YYYY -24200.8728 XXXZ -245.6843 + XXYZ -66.6126 XYYZ 51.0518 YYYZ -307.1233 + XXZZ -8707.3942 XYZZ 25.8015 YYZZ -6941.9022 + XZZZ -22.0977 YZZZ -173.4465 ZZZZ -20781.0065 + ----------------------------------------------------------------- + + Begin NBO analysis for the ground state + + + *********************************** NBO 5.0 *********************************** + 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 + ******************************************************************************* + (c) Copyright 1996-2002 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All Rights Reserved. + + Cite this program as: + + NBO 5.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, + J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold + (Theoretical Chemistry Institute, University of Wisconsin, + Madison, WI, 2001); http://www.chem.wisc.edu/~nbo5 + + /PRINT / : Print level set to 1 + This is a closed-shell NBO calculation + + Job title: Starting NBO analysis. + + Storage needed: 7073445 in NPA, 5695713 in NBO ( 11766523 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + --------------------------------------------------------- + 1 C 1 s Cor( 1s) 1.99856 -9.83067 + 2 C 1 s Val( 2s) 1.09466 -0.30764 + 3 C 1 s Ryd( 3s) 0.00214 1.26112 + 4 C 1 s Ryd( 4s) 0.00069 1.51316 + 5 C 1 px Val( 2p) 0.98859 -0.13703 + 6 C 1 px Ryd( 3p) 0.00314 0.69639 + 7 C 1 px Ryd( 4p) 0.00111 0.99427 + 8 C 1 py Val( 2p) 1.25428 -0.14673 + 9 C 1 py Ryd( 3p) 0.00208 0.71299 + 10 C 1 py Ryd( 4p) 0.00115 0.91718 + 11 C 1 pz Val( 2p) 0.98927 -0.13439 + 12 C 1 pz Ryd( 3p) 0.00204 0.64930 + 13 C 1 pz Ryd( 4p) 0.00145 0.75775 + + 14 O 2 s Cor( 1s) 1.99969 -18.53480 + 15 O 2 s Val( 2s) 1.62538 -0.90484 + 16 O 2 s Ryd( 3s) 0.00488 1.09440 + 17 O 2 s Ryd( 4s) 0.00009 3.28466 + 18 O 2 px Val( 2p) 1.71933 -0.32638 + 19 O 2 px Ryd( 3p) 0.00832 0.76247 + 20 O 2 px Ryd( 4p) 0.00031 1.88235 + 21 O 2 py Val( 2p) 1.54207 -0.33279 + 22 O 2 py Ryd( 3p) 0.00727 0.61526 + 23 O 2 py Ryd( 4p) 0.00030 1.89175 + 24 O 2 pz Val( 2p) 1.69330 -0.31866 + 25 O 2 pz Ryd( 3p) 0.00914 0.69817 + 26 O 2 pz Ryd( 4p) 0.00032 1.83949 + + 27 C 3 s Cor( 1s) 1.99845 -9.82528 + 28 C 3 s Val( 2s) 1.03951 -0.30715 + 29 C 3 s Ryd( 4s) 0.00205 1.56751 + 30 C 3 s Ryd( 3s) 0.00092 1.31440 + 31 C 3 px Val( 2p) 1.17204 -0.14717 + 32 C 3 px Ryd( 3p) 0.00465 0.78140 + 33 C 3 px Ryd( 4p) 0.00143 0.79107 + 34 C 3 py Val( 2p) 0.76700 -0.12973 + 35 C 3 py Ryd( 3p) 0.00540 0.67540 + 36 C 3 py Ryd( 4p) 0.00222 1.00280 + 37 C 3 pz Val( 2p) 1.15930 -0.14527 + 38 C 3 pz Ryd( 3p) 0.00409 0.70991 + 39 C 3 pz Ryd( 4p) 0.00208 0.98153 + + 40 C 4 s Cor( 1s) 1.99842 -9.83010 + 41 C 4 s Val( 2s) 1.04512 -0.31232 + 42 C 4 s Ryd( 4s) 0.00267 1.63855 + 43 C 4 s Ryd( 3s) 0.00096 1.28266 + 44 C 4 px Val( 2p) 0.82162 -0.14472 + 45 C 4 px Ryd( 3p) 0.00387 0.71087 + 46 C 4 px Ryd( 4p) 0.00192 1.03001 + 47 C 4 py Val( 2p) 1.12046 -0.14596 + 48 C 4 py Ryd( 3p) 0.00363 0.67363 + 49 C 4 py Ryd( 4p) 0.00169 1.00672 + 50 C 4 pz Val( 2p) 1.17348 -0.14555 + 51 C 4 pz Ryd( 3p) 0.00196 0.56885 + 52 C 4 pz Ryd( 4p) 0.00171 1.02710 + + 53 O 5 s Cor( 1s) 1.99969 -18.53088 + 54 O 5 s Val( 2s) 1.63154 -0.90217 + 55 O 5 s Ryd( 3s) 0.00562 1.01093 + 56 O 5 s Ryd( 4s) 0.00009 3.32404 + 57 O 5 px Val( 2p) 1.36086 -0.32216 + 58 O 5 px Ryd( 3p) 0.00859 0.83663 + 59 O 5 px Ryd( 4p) 0.00023 1.89427 + 60 O 5 py Val( 2p) 1.77962 -0.32767 + 61 O 5 py Ryd( 3p) 0.00863 0.71876 + 62 O 5 py Ryd( 4p) 0.00037 1.84932 + 63 O 5 pz Val( 2p) 1.81312 -0.31194 + 64 O 5 pz Ryd( 3p) 0.00946 0.61694 + 65 O 5 pz Ryd( 4p) 0.00036 1.82221 + + 66 C 6 s Cor( 1s) 1.99856 -9.82038 + 67 C 6 s Val( 2s) 1.09521 -0.29698 + 68 C 6 s Ryd( 4s) 0.00205 1.39743 + 69 C 6 s Ryd( 3s) 0.00091 1.38777 + 70 C 6 px Val( 2p) 0.90454 -0.13172 + 71 C 6 px Ryd( 3p) 0.00333 0.71341 + 72 C 6 px Ryd( 4p) 0.00124 0.85329 + 73 C 6 py Val( 2p) 1.18487 -0.12484 + 74 C 6 py Ryd( 3p) 0.00173 0.65067 + 75 C 6 py Ryd( 4p) 0.00136 0.96860 + 76 C 6 pz Val( 2p) 1.13831 -0.12344 + 77 C 6 pz Ryd( 3p) 0.00176 0.61218 + 78 C 6 pz Ryd( 4p) 0.00185 0.93287 + + 79 H 7 s Val( 1s) 0.75104 0.01823 + 80 H 7 s Ryd( 2s) 0.00225 1.13115 + + 81 H 8 s Val( 1s) 0.79774 -0.00581 + 82 H 8 s Ryd( 2s) 0.00284 1.13203 + + 83 H 9 s Val( 1s) 0.80388 -0.00932 + 84 H 9 s Ryd( 2s) 0.00287 1.10709 + + 85 H 10 s Val( 1s) 0.76152 0.00037 + 86 H 10 s Ryd( 2s) 0.00228 1.15533 + + 87 H 11 s Val( 1s) 0.75718 0.00257 + 88 H 11 s Ryd( 2s) 0.00300 1.14901 + + 89 H 12 s Val( 1s) 0.77783 -0.00622 + 90 H 12 s Ryd( 2s) 0.00232 1.14597 + + 91 H 13 s Val( 1s) 0.76695 -0.00493 + 92 H 13 s Ryd( 2s) 0.00255 1.12404 + + 93 H 14 s Val( 1s) 0.79190 0.01166 + 94 H 14 s Ryd( 2s) 0.00366 1.13239 + + 95 H 15 s Val( 1s) 0.76667 0.01951 + 96 H 15 s Ryd( 2s) 0.00154 1.12768 + + 97 H 16 s Val( 1s) 0.79230 0.00985 + 98 H 16 s Ryd( 2s) 0.00279 1.16947 + + 99 Li 17 s Cor( 1s) 1.99863 -1.86117 + 100 Li 17 s Ryd( 3s) 0.11847 0.24134 + 101 Li 17 s Val( 2s) 0.00052 0.10865 + 102 Li 17 s Ryd( 4s) 0.00040 1.02186 + 103 Li 17 px Ryd( 3p) 0.00545 0.57489 + 104 Li 17 px Ryd( 4p) 0.00177 0.62696 + 105 Li 17 px Ryd( 2p) 0.00032 0.21490 + 106 Li 17 py Ryd( 4p) 0.00561 0.59372 + 107 Li 17 py Ryd( 3p) 0.00191 0.59278 + 108 Li 17 py Ryd( 2p) 0.00031 0.16940 + 109 Li 17 pz Ryd( 3p) 0.00502 0.56145 + 110 Li 17 pz Ryd( 4p) 0.00161 0.65449 + 111 Li 17 pz Ryd( 2p) 0.00032 0.22440 + + 112 O 18 s Cor( 1s) 1.99967 -18.54794 + 113 O 18 s Val( 2s) 1.63552 -0.92223 + 114 O 18 s Ryd( 3s) 0.00554 1.07357 + 115 O 18 s Ryd( 4s) 0.00010 3.14503 + 116 O 18 px Val( 2p) 1.68460 -0.33192 + 117 O 18 px Ryd( 3p) 0.00791 0.57731 + 118 O 18 px Ryd( 4p) 0.00031 1.77567 + 119 O 18 py Val( 2p) 1.51787 -0.33415 + 120 O 18 py Ryd( 3p) 0.00847 0.67523 + 121 O 18 py Ryd( 4p) 0.00021 1.84506 + 122 O 18 pz Val( 2p) 1.72834 -0.34706 + 123 O 18 pz Ryd( 3p) 0.00769 0.64409 + 124 O 18 pz Ryd( 4p) 0.00032 1.76390 + + 125 O 19 s Cor( 1s) 1.99967 -18.54927 + 126 O 19 s Val( 2s) 1.63359 -0.92200 + 127 O 19 s Ryd( 3s) 0.00641 0.93673 + 128 O 19 s Ryd( 4s) 0.00009 3.13513 + 129 O 19 px Val( 2p) 1.85391 -0.32246 + 130 O 19 px Ryd( 3p) 0.01013 0.55126 + 131 O 19 px Ryd( 4p) 0.00026 1.76340 + 132 O 19 py Val( 2p) 1.68412 -0.35217 + 133 O 19 py Ryd( 3p) 0.00655 0.66987 + 134 O 19 py Ryd( 4p) 0.00032 1.76510 + 135 O 19 pz Val( 2p) 1.39205 -0.33945 + 136 O 19 pz Ryd( 3p) 0.00830 0.72432 + 137 O 19 pz Ryd( 4p) 0.00022 1.84112 + + 138 C 20 s Cor( 1s) 1.99848 -9.85531 + 139 C 20 s Val( 2s) 1.04320 -0.33801 + 140 C 20 s Ryd( 4s) 0.00271 1.57058 + 141 C 20 s Ryd( 3s) 0.00033 0.88479 + 142 C 20 px Val( 2p) 0.99061 -0.16011 + 143 C 20 px Ryd( 4p) 0.00235 0.78884 + 144 C 20 px Ryd( 3p) 0.00078 0.43825 + 145 C 20 py Val( 2p) 0.94171 -0.16760 + 146 C 20 py Ryd( 4p) 0.00169 0.78627 + 147 C 20 py Ryd( 3p) 0.00060 0.40486 + 148 C 20 pz Val( 2p) 1.16174 -0.17285 + 149 C 20 pz Ryd( 4p) 0.00259 0.81128 + 150 C 20 pz Ryd( 3p) 0.00108 0.25939 + + 151 C 21 s Cor( 1s) 1.99854 -9.85660 + 152 C 21 s Val( 2s) 1.04582 -0.33773 + 153 C 21 s Ryd( 4s) 0.00268 1.67703 + 154 C 21 s Ryd( 3s) 0.00044 0.81289 + 155 C 21 px Val( 2p) 1.18464 -0.16501 + 156 C 21 px Ryd( 4p) 0.00251 0.83150 + 157 C 21 px Ryd( 3p) 0.00095 0.44706 + 158 C 21 py Val( 2p) 1.08985 -0.16725 + 159 C 21 py Ryd( 4p) 0.00335 0.76416 + 160 C 21 py Ryd( 3p) 0.00094 0.33957 + 161 C 21 pz Val( 2p) 0.80474 -0.16281 + 162 C 21 pz Ryd( 4p) 0.00313 0.79121 + 163 C 21 pz Ryd( 3p) 0.00100 0.59992 + + 164 C 22 s Cor( 1s) 1.99865 -9.85112 + 165 C 22 s Val( 2s) 1.09738 -0.32761 + 166 C 22 s Ryd( 4s) 0.00209 1.31042 + 167 C 22 s Ryd( 3s) 0.00031 1.07461 + 168 C 22 px Val( 2p) 1.21981 -0.15352 + 169 C 22 px Ryd( 4p) 0.00142 0.80519 + 170 C 22 px Ryd( 3p) 0.00069 0.37751 + 171 C 22 py Val( 2p) 1.03324 -0.14877 + 172 C 22 py Ryd( 4p) 0.00282 0.75050 + 173 C 22 py Ryd( 3p) 0.00073 0.21436 + 174 C 22 pz Val( 2p) 0.96741 -0.15897 + 175 C 22 pz Ryd( 4p) 0.00186 0.79859 + 176 C 22 pz Ryd( 3p) 0.00071 0.39559 + + 177 C 23 s Cor( 1s) 1.99864 -9.84320 + 178 C 23 s Val( 2s) 1.09937 -0.32094 + 179 C 23 s Ryd( 4s) 0.00192 1.44167 + 180 C 23 s Ryd( 3s) 0.00047 1.04744 + 181 C 23 px Val( 2p) 1.25725 -0.15181 + 182 C 23 px Ryd( 4p) 0.00130 0.77165 + 183 C 23 px Ryd( 3p) 0.00101 0.53263 + 184 C 23 py Val( 2p) 0.94921 -0.14731 + 185 C 23 py Ryd( 4p) 0.00292 0.82020 + 186 C 23 py Ryd( 3p) 0.00076 0.55520 + 187 C 23 pz Val( 2p) 1.01681 -0.14341 + 188 C 23 pz Ryd( 4p) 0.00314 0.77978 + 189 C 23 pz Ryd( 3p) 0.00078 0.24606 + + 190 H 24 s Val( 1s) 0.78153 -0.03126 + 191 H 24 s Ryd( 2s) 0.00245 0.98889 + + 192 H 25 s Val( 1s) 0.77373 -0.03296 + 193 H 25 s Ryd( 2s) 0.00244 0.96389 + + 194 H 26 s Val( 1s) 0.78574 -0.03813 + 195 H 26 s Ryd( 2s) 0.00196 0.90774 + + 196 H 27 s Val( 1s) 0.77007 -0.02105 + 197 H 27 s Ryd( 2s) 0.00234 0.99801 + + 198 H 28 s Val( 1s) 0.74677 0.01235 + 199 H 28 s Ryd( 2s) 0.00253 1.08256 + + 200 H 29 s Val( 1s) 0.79676 -0.02314 + 201 H 29 s Ryd( 2s) 0.00226 0.87230 + + 202 H 30 s Val( 1s) 0.81126 -0.03140 + 203 H 30 s Ryd( 2s) 0.00243 0.91439 + + 204 H 31 s Val( 1s) 0.74774 0.01585 + 205 H 31 s Ryd( 2s) 0.00282 1.13791 + + 206 H 32 s Val( 1s) 0.80081 -0.02143 + 207 H 32 s Ryd( 2s) 0.00210 0.90699 + + 208 H 33 s Val( 1s) 0.79513 -0.00903 + 209 H 33 s Ryd( 2s) 0.00213 1.02415 + + 210 C 34 s Cor( 1s) 1.99872 -9.84205 + 211 C 34 s Val( 2s) 1.10452 -0.32332 + 212 C 34 s Ryd( 4s) 0.00176 1.52942 + 213 C 34 s Ryd( 3s) 0.00044 0.76876 + 214 C 34 px Val( 2p) 1.06611 -0.14470 + 215 C 34 px Ryd( 4p) 0.00168 0.73124 + 216 C 34 px Ryd( 3p) 0.00092 0.24048 + 217 C 34 py Val( 2p) 0.93139 -0.14182 + 218 C 34 py Ryd( 4p) 0.00201 0.75970 + 219 C 34 py Ryd( 3p) 0.00049 0.32471 + 220 C 34 pz Val( 2p) 1.23805 -0.15307 + 221 C 34 pz Ryd( 4p) 0.00146 0.82745 + 222 C 34 pz Ryd( 3p) 0.00075 0.22273 + + 223 O 35 s Cor( 1s) 1.99968 -18.53149 + 224 O 35 s Val( 2s) 1.64222 -0.90835 + 225 O 35 s Ryd( 3s) 0.00770 0.86816 + 226 O 35 s Ryd( 4s) 0.00007 3.06593 + 227 O 35 px Val( 2p) 1.74143 -0.30978 + 228 O 35 px Ryd( 3p) 0.00942 0.49435 + 229 O 35 px Ryd( 4p) 0.00023 1.72413 + 230 O 35 py Val( 2p) 1.63575 -0.31870 + 231 O 35 py Ryd( 3p) 0.00836 0.66682 + 232 O 35 py Ryd( 4p) 0.00026 1.70156 + 233 O 35 pz Val( 2p) 1.51035 -0.32725 + 234 O 35 pz Ryd( 3p) 0.00734 0.53265 + 235 O 35 pz Ryd( 4p) 0.00024 1.76526 + + 236 C 36 s Cor( 1s) 1.99860 -9.85034 + 237 C 36 s Val( 2s) 1.04932 -0.33298 + 238 C 36 s Ryd( 4s) 0.00258 1.61735 + 239 C 36 s Ryd( 3s) 0.00025 0.65703 + 240 C 36 px Val( 2p) 1.17311 -0.16135 + 241 C 36 px Ryd( 4p) 0.00228 0.83115 + 242 C 36 px Ryd( 3p) 0.00084 0.26197 + 243 C 36 py Val( 2p) 1.11958 -0.16532 + 244 C 36 py Ryd( 4p) 0.00122 0.81148 + 245 C 36 py Ryd( 3p) 0.00054 0.26091 + 246 C 36 pz Val( 2p) 0.79460 -0.14857 + 247 C 36 pz Ryd( 4p) 0.00238 0.72593 + 248 C 36 pz Ryd( 3p) 0.00043 0.18957 + + 249 C 37 s Cor( 1s) 1.99857 -9.84965 + 250 C 37 s Val( 2s) 1.04711 -0.33031 + 251 C 37 s Ryd( 4s) 0.00276 1.57981 + 252 C 37 s Ryd( 3s) 0.00041 0.71317 + 253 C 37 px Val( 2p) 0.76003 -0.15476 + 254 C 37 px Ryd( 4p) 0.00185 0.75937 + 255 C 37 px Ryd( 3p) 0.00056 0.24213 + 256 C 37 py Val( 2p) 1.09289 -0.16146 + 257 C 37 py Ryd( 4p) 0.00208 0.76453 + 258 C 37 py Ryd( 3p) 0.00079 0.17875 + 259 C 37 pz Val( 2p) 1.23318 -0.15774 + 260 C 37 pz Ryd( 4p) 0.00227 0.84817 + 261 C 37 pz Ryd( 3p) 0.00061 0.26004 + + 262 O 38 s Cor( 1s) 1.99969 -18.52779 + 263 O 38 s Val( 2s) 1.64448 -0.90660 + 264 O 38 s Ryd( 3s) 0.00787 0.91792 + 265 O 38 s Ryd( 4s) 0.00008 3.02734 + 266 O 38 px Val( 2p) 1.35846 -0.32138 + 267 O 38 px Ryd( 3p) 0.00611 0.61566 + 268 O 38 px Ryd( 4p) 0.00018 1.74722 + 269 O 38 py Val( 2p) 1.63768 -0.32710 + 270 O 38 py Ryd( 3p) 0.00522 0.59381 + 271 O 38 py Ryd( 4p) 0.00039 1.67031 + 272 O 38 pz Val( 2p) 1.88904 -0.29814 + 273 O 38 pz Ryd( 3p) 0.00912 0.41580 + 274 O 38 pz Ryd( 4p) 0.00035 1.64090 + + 275 C 39 s Cor( 1s) 1.99871 -9.83841 + 276 C 39 s Val( 2s) 1.10441 -0.32068 + 277 C 39 s Ryd( 4s) 0.00202 1.36328 + 278 C 39 s Ryd( 3s) 0.00037 0.81702 + 279 C 39 px Val( 2p) 1.04318 -0.15153 + 280 C 39 px Ryd( 4p) 0.00145 0.82316 + 281 C 39 px Ryd( 3p) 0.00057 0.29435 + 282 C 39 py Val( 2p) 0.98315 -0.13812 + 283 C 39 py Ryd( 4p) 0.00305 0.72222 + 284 C 39 py Ryd( 3p) 0.00056 0.20496 + 285 C 39 pz Val( 2p) 1.21794 -0.14364 + 286 C 39 pz Ryd( 4p) 0.00106 0.76137 + 287 C 39 pz Ryd( 3p) 0.00073 0.22932 + + 288 H 40 s Val( 1s) 0.77199 -0.00769 + 289 H 40 s Ryd( 2s) 0.00106 0.94705 + + 290 H 41 s Val( 1s) 0.77744 0.00363 + 291 H 41 s Ryd( 2s) 0.00272 1.00754 + + 292 H 42 s Val( 1s) 0.80139 -0.02084 + 293 H 42 s Ryd( 2s) 0.00231 0.82968 + + 294 H 43 s Val( 1s) 0.78778 -0.03253 + 295 H 43 s Ryd( 2s) 0.00246 0.82634 + + 296 H 44 s Val( 1s) 0.77457 -0.02662 + 297 H 44 s Ryd( 2s) 0.00245 0.88722 + + 298 H 45 s Val( 1s) 0.78870 -0.02508 + 299 H 45 s Ryd( 2s) 0.00255 0.97775 + + 300 H 46 s Val( 1s) 0.78670 -0.03052 + 301 H 46 s Ryd( 2s) 0.00249 0.81764 + + 302 H 47 s Val( 1s) 0.80182 -0.01829 + 303 H 47 s Ryd( 2s) 0.00232 0.81460 + + 304 H 48 s Val( 1s) 0.75102 0.01712 + 305 H 48 s Ryd( 2s) 0.00190 1.04129 + + 306 H 49 s Val( 1s) 0.79680 -0.01300 + 307 H 49 s Ryd( 2s) 0.00253 0.98199 + + 308 C 50 s Cor( 1s) 1.99872 -9.85776 + 309 C 50 s Val( 2s) 1.10303 -0.33602 + 310 C 50 s Ryd( 4s) 0.00179 1.44909 + 311 C 50 s Ryd( 3s) 0.00027 0.75541 + 312 C 50 px Val( 2p) 1.15573 -0.15691 + 313 C 50 px Ryd( 4p) 0.00244 0.75832 + 314 C 50 px Ryd( 3p) 0.00050 0.21619 + 315 C 50 py Val( 2p) 1.00206 -0.16146 + 316 C 50 py Ryd( 4p) 0.00125 0.72873 + 317 C 50 py Ryd( 3p) 0.00043 0.24662 + 318 C 50 pz Val( 2p) 1.07461 -0.16073 + 319 C 50 pz Ryd( 4p) 0.00111 0.74461 + 320 C 50 pz Ryd( 3p) 0.00093 0.14724 + + 321 O 51 s Cor( 1s) 1.99968 -18.54183 + 322 O 51 s Val( 2s) 1.64367 -0.91794 + 323 O 51 s Ryd( 3s) 0.00696 0.93708 + 324 O 51 s Ryd( 4s) 0.00005 3.03280 + 325 O 51 px Val( 2p) 1.65011 -0.33905 + 326 O 51 px Ryd( 3p) 0.00535 0.61532 + 327 O 51 px Ryd( 4p) 0.00038 1.72787 + 328 O 51 py Val( 2p) 1.58222 -0.32487 + 329 O 51 py Ryd( 3p) 0.00836 0.56075 + 330 O 51 py Ryd( 4p) 0.00020 1.72884 + 331 O 51 pz Val( 2p) 1.65211 -0.32019 + 332 O 51 pz Ryd( 3p) 0.00865 0.50424 + 333 O 51 pz Ryd( 4p) 0.00018 1.67270 + + 334 C 52 s Cor( 1s) 1.99854 -9.85315 + 335 C 52 s Val( 2s) 1.05439 -0.33766 + 336 C 52 s Ryd( 4s) 0.00268 1.59630 + 337 C 52 s Ryd( 3s) 0.00065 0.81391 + 338 C 52 px Val( 2p) 1.00739 -0.16072 + 339 C 52 px Ryd( 4p) 0.00291 0.75899 + 340 C 52 px Ryd( 3p) 0.00070 0.21603 + 341 C 52 py Val( 2p) 1.00462 -0.16795 + 342 C 52 py Ryd( 4p) 0.00123 0.79818 + 343 C 52 py Ryd( 3p) 0.00088 0.31327 + 344 C 52 pz Val( 2p) 1.09114 -0.16568 + 345 C 52 pz Ryd( 4p) 0.00190 0.83726 + 346 C 52 pz Ryd( 3p) 0.00101 0.25683 + + 347 C 53 s Cor( 1s) 1.99858 -9.85389 + 348 C 53 s Val( 2s) 1.04459 -0.33453 + 349 C 53 s Ryd( 4s) 0.00196 1.52245 + 350 C 53 s Ryd( 3s) 0.00042 0.81454 + 351 C 53 px Val( 2p) 1.20489 -0.16936 + 352 C 53 px Ryd( 4p) 0.00344 0.84403 + 353 C 53 px Ryd( 3p) 0.00069 0.27116 + 354 C 53 py Val( 2p) 1.14470 -0.16384 + 355 C 53 py Ryd( 4p) 0.00229 0.80017 + 356 C 53 py Ryd( 3p) 0.00120 0.16864 + 357 C 53 pz Val( 2p) 0.74928 -0.15507 + 358 C 53 pz Ryd( 4p) 0.00370 0.76166 + 359 C 53 pz Ryd( 3p) 0.00035 0.26716 + + 360 O 54 s Cor( 1s) 1.99969 -18.53682 + 361 O 54 s Val( 2s) 1.63329 -0.91103 + 362 O 54 s Ryd( 3s) 0.00727 0.93444 + 363 O 54 s Ryd( 4s) 0.00005 3.11214 + 364 O 54 px Val( 2p) 1.66056 -0.33167 + 365 O 54 px Ryd( 3p) 0.00830 0.61289 + 366 O 54 px Ryd( 4p) 0.00031 1.76238 + 367 O 54 py Val( 2p) 1.85409 -0.31092 + 368 O 54 py Ryd( 3p) 0.01047 0.50050 + 369 O 54 py Ryd( 4p) 0.00017 1.65618 + 370 O 54 pz Val( 2p) 1.38258 -0.33213 + 371 O 54 pz Ryd( 3p) 0.00772 0.59190 + 372 O 54 pz Ryd( 4p) 0.00014 1.80099 + + 373 C 55 s Cor( 1s) 1.99869 -9.85030 + 374 C 55 s Val( 2s) 1.10187 -0.33064 + 375 C 55 s Ryd( 4s) 0.00151 1.49098 + 376 C 55 s Ryd( 3s) 0.00022 0.75070 + 377 C 55 px Val( 2p) 0.95571 -0.14664 + 378 C 55 px Ryd( 4p) 0.00275 0.74834 + 379 C 55 px Ryd( 3p) 0.00040 0.20422 + 380 C 55 py Val( 2p) 1.17970 -0.15367 + 381 C 55 py Ryd( 4p) 0.00126 0.73256 + 382 C 55 py Ryd( 3p) 0.00092 0.26172 + 383 C 55 pz Val( 2p) 1.10217 -0.16408 + 384 C 55 pz Ryd( 4p) 0.00128 0.80490 + 385 C 55 pz Ryd( 3p) 0.00047 0.18831 + + 386 H 56 s Val( 1s) 0.77314 -0.02096 + 387 H 56 s Ryd( 2s) 0.00131 0.84962 + + 388 H 57 s Val( 1s) 0.79335 -0.02224 + 389 H 57 s Ryd( 2s) 0.00247 0.94117 + + 390 H 58 s Val( 1s) 0.79157 -0.02578 + 391 H 58 s Ryd( 2s) 0.00243 0.79298 + + 392 H 59 s Val( 1s) 0.78953 -0.03981 + 393 H 59 s Ryd( 2s) 0.00222 0.85179 + + 394 H 60 s Val( 1s) 0.77294 -0.02545 + 395 H 60 s Ryd( 2s) 0.00298 1.02585 + + 396 H 61 s Val( 1s) 0.74445 -0.01739 + 397 H 61 s Ryd( 2s) 0.00141 0.96470 + + 398 H 62 s Val( 1s) 0.78811 -0.03813 + 399 H 62 s Ryd( 2s) 0.00212 0.84613 + + 400 H 63 s Val( 1s) 0.80822 -0.03079 + 401 H 63 s Ryd( 2s) 0.00202 0.88240 + + 402 H 64 s Val( 1s) 0.75128 0.00190 + 403 H 64 s Ryd( 2s) 0.00225 1.00594 + + 404 H 65 s Val( 1s) 0.79841 -0.02637 + 405 H 65 s Ryd( 2s) 0.00230 0.81709 + + 406 C 66 s Cor( 1s) 1.99862 -9.84569 + 407 C 66 s Val( 2s) 1.09787 -0.32194 + 408 C 66 s Ryd( 4s) 0.00191 1.35624 + 409 C 66 s Ryd( 3s) 0.00041 1.15928 + 410 C 66 px Val( 2p) 1.21812 -0.15778 + 411 C 66 px Ryd( 4p) 0.00187 0.79609 + 412 C 66 px Ryd( 3p) 0.00062 0.45343 + 413 C 66 py Val( 2p) 1.00938 -0.14547 + 414 C 66 py Ryd( 4p) 0.00202 0.78023 + 415 C 66 py Ryd( 3p) 0.00063 0.42061 + 416 C 66 pz Val( 2p) 1.00135 -0.14650 + 417 C 66 pz Ryd( 4p) 0.00226 0.75270 + 418 C 66 pz Ryd( 3p) 0.00100 0.22876 + + 419 O 67 s Cor( 1s) 1.99968 -18.53947 + 420 O 67 s Val( 2s) 1.62874 -0.90834 + 421 O 67 s Ryd( 3s) 0.00552 0.99727 + 422 O 67 s Ryd( 4s) 0.00010 3.18629 + 423 O 67 px Val( 2p) 1.52735 -0.33098 + 424 O 67 px Ryd( 3p) 0.00731 0.66694 + 425 O 67 px Ryd( 4p) 0.00029 1.87751 + 426 O 67 py Val( 2p) 1.67943 -0.31942 + 427 O 67 py Ryd( 3p) 0.00897 0.63571 + 428 O 67 py Ryd( 4p) 0.00026 1.77349 + 429 O 67 pz Val( 2p) 1.72789 -0.33191 + 430 O 67 pz Ryd( 3p) 0.00818 0.56709 + 431 O 67 pz Ryd( 4p) 0.00023 1.79697 + + 432 C 68 s Cor( 1s) 1.99847 -9.84098 + 433 C 68 s Val( 2s) 1.04134 -0.32223 + 434 C 68 s Ryd( 4s) 0.00223 1.66462 + 435 C 68 s Ryd( 3s) 0.00063 0.94545 + 436 C 68 px Val( 2p) 0.76038 -0.14520 + 437 C 68 px Ryd( 4p) 0.00561 0.74836 + 438 C 68 px Ryd( 3p) 0.00110 0.58477 + 439 C 68 py Val( 2p) 1.12367 -0.15765 + 440 C 68 py Ryd( 4p) 0.00284 0.78113 + 441 C 68 py Ryd( 3p) 0.00082 0.75954 + 442 C 68 pz Val( 2p) 1.21785 -0.16208 + 443 C 68 pz Ryd( 4p) 0.00407 0.85901 + 444 C 68 pz Ryd( 3p) 0.00083 0.36478 + + 445 C 69 s Cor( 1s) 1.99842 -9.83313 + 446 C 69 s Val( 2s) 1.04362 -0.31720 + 447 C 69 s Ryd( 3s) 0.00279 1.35211 + 448 C 69 s Ryd( 4s) 0.00081 1.43392 + 449 C 69 px Val( 2p) 1.20086 -0.15520 + 450 C 69 px Ryd( 3p) 0.00407 0.78215 + 451 C 69 px Ryd( 4p) 0.00111 0.89088 + 452 C 69 py Val( 2p) 1.18922 -0.15586 + 453 C 69 py Ryd( 3p) 0.00351 0.74801 + 454 C 69 py Ryd( 4p) 0.00145 0.94636 + 455 C 69 pz Val( 2p) 0.72761 -0.14016 + 456 C 69 pz Ryd( 3p) 0.00510 0.73835 + 457 C 69 pz Ryd( 4p) 0.00168 0.92273 + + 458 O 70 s Cor( 1s) 1.99968 -18.54118 + 459 O 70 s Val( 2s) 1.62646 -0.91043 + 460 O 70 s Ryd( 3s) 0.00557 1.03572 + 461 O 70 s Ryd( 4s) 0.00009 3.22738 + 462 O 70 px Val( 2p) 1.78824 -0.33329 + 463 O 70 px Ryd( 3p) 0.00940 0.66378 + 464 O 70 px Ryd( 4p) 0.00023 1.80068 + 465 O 70 py Val( 2p) 1.69078 -0.32517 + 466 O 70 py Ryd( 3p) 0.00956 0.71571 + 467 O 70 py Ryd( 4p) 0.00028 1.80695 + 468 O 70 pz Val( 2p) 1.46807 -0.33469 + 469 O 70 pz Ryd( 3p) 0.00784 0.66298 + 470 O 70 pz Ryd( 4p) 0.00025 1.88466 + + 471 C 71 s Cor( 1s) 1.99860 -9.84603 + 472 C 71 s Val( 2s) 1.09546 -0.31969 + 473 C 71 s Ryd( 4s) 0.00197 1.39626 + 474 C 71 s Ryd( 3s) 0.00037 1.18495 + 475 C 71 px Val( 2p) 1.07896 -0.14815 + 476 C 71 px Ryd( 4p) 0.00173 0.74066 + 477 C 71 px Ryd( 3p) 0.00064 0.47295 + 478 C 71 py Val( 2p) 0.97574 -0.14347 + 479 C 71 py Ryd( 4p) 0.00234 0.70975 + 480 C 71 py Ryd( 3p) 0.00135 0.44795 + 481 C 71 pz Val( 2p) 1.16763 -0.15553 + 482 C 71 pz Ryd( 3p) 0.00201 0.78050 + 483 C 71 pz Ryd( 4p) 0.00063 0.79136 + + 484 H 72 s Val( 1s) 0.76953 -0.00583 + 485 H 72 s Ryd( 2s) 0.00138 1.02384 + + 486 H 73 s Val( 1s) 0.80421 -0.02547 + 487 H 73 s Ryd( 2s) 0.00231 0.88364 + + 488 H 74 s Val( 1s) 0.77884 0.00247 + 489 H 74 s Ryd( 2s) 0.00245 1.05120 + + 490 H 75 s Val( 1s) 0.77787 -0.02247 + 491 H 75 s Ryd( 2s) 0.00183 0.98136 + + 492 H 76 s Val( 1s) 0.76316 -0.01376 + 493 H 76 s Ryd( 2s) 0.00166 1.03455 + + 494 H 77 s Val( 1s) 0.74635 -0.00151 + 495 H 77 s Ryd( 2s) 0.00180 1.13947 + + 496 H 78 s Val( 1s) 0.76200 -0.00605 + 497 H 78 s Ryd( 2s) 0.00277 1.11112 + + 498 H 79 s Val( 1s) 0.81085 -0.02402 + 499 H 79 s Ryd( 2s) 0.00248 0.97960 + + 500 H 80 s Val( 1s) 0.77113 -0.00231 + 501 H 80 s Ryd( 2s) 0.00150 1.03688 + + 502 H 81 s Val( 1s) 0.77735 -0.00421 + 503 H 81 s Ryd( 2s) 0.00215 0.98268 + + 504 C 82 s Cor( 1s) 1.99866 -9.83343 + 505 C 82 s Val( 2s) 1.10259 -0.31556 + 506 C 82 s Ryd( 4s) 0.00237 1.29563 + 507 C 82 s Ryd( 3s) 0.00039 0.97397 + 508 C 82 px Val( 2p) 1.05818 -0.14188 + 509 C 82 px Ryd( 4p) 0.00126 0.75691 + 510 C 82 px Ryd( 3p) 0.00101 0.17275 + 511 C 82 py Val( 2p) 1.09591 -0.14431 + 512 C 82 py Ryd( 4p) 0.00120 0.78601 + 513 C 82 py Ryd( 3p) 0.00083 0.27574 + 514 C 82 pz Val( 2p) 1.09323 -0.13717 + 515 C 82 pz Ryd( 4p) 0.00279 0.75416 + 516 C 82 pz Ryd( 3p) 0.00060 0.21872 + + 517 O 83 s Cor( 1s) 1.99970 -18.52644 + 518 O 83 s Val( 2s) 1.64417 -0.90603 + 519 O 83 s Ryd( 3s) 0.00658 0.92459 + 520 O 83 s Ryd( 4s) 0.00006 2.99896 + 521 O 83 px Val( 2p) 1.64082 -0.30839 + 522 O 83 px Ryd( 3p) 0.00762 0.54654 + 523 O 83 px Ryd( 4p) 0.00018 1.70902 + 524 O 83 py Val( 2p) 1.58436 -0.31002 + 525 O 83 py Ryd( 3p) 0.00744 0.56986 + 526 O 83 py Ryd( 4p) 0.00021 1.73725 + 527 O 83 pz Val( 2p) 1.66533 -0.32646 + 528 O 83 pz Ryd( 3p) 0.00441 0.54473 + 529 O 83 pz Ryd( 4p) 0.00050 1.65680 + + 530 C 84 s Cor( 1s) 1.99858 -9.84718 + 531 C 84 s Val( 2s) 1.04998 -0.32785 + 532 C 84 s Ryd( 4s) 0.00283 1.57328 + 533 C 84 s Ryd( 3s) 0.00045 0.70823 + 534 C 84 px Val( 2p) 1.04359 -0.15706 + 535 C 84 px Ryd( 4p) 0.00220 0.81584 + 536 C 84 px Ryd( 3p) 0.00061 0.25785 + 537 C 84 py Val( 2p) 0.97640 -0.15571 + 538 C 84 py Ryd( 4p) 0.00172 0.79361 + 539 C 84 py Ryd( 3p) 0.00065 0.22806 + 540 C 84 pz Val( 2p) 1.06550 -0.15536 + 541 C 84 pz Ryd( 4p) 0.00234 0.74982 + 542 C 84 pz Ryd( 3p) 0.00068 0.18234 + + 543 C 85 s Cor( 1s) 1.99863 -9.84932 + 544 C 85 s Val( 2s) 1.05292 -0.33353 + 545 C 85 s Ryd( 4s) 0.00286 1.59982 + 546 C 85 s Ryd( 3s) 0.00039 0.64352 + 547 C 85 px Val( 2p) 0.77231 -0.15731 + 548 C 85 px Ryd( 4p) 0.00209 0.76729 + 549 C 85 px Ryd( 3p) 0.00049 0.27107 + 550 C 85 py Val( 2p) 1.19670 -0.15787 + 551 C 85 py Ryd( 4p) 0.00248 0.80738 + 552 C 85 py Ryd( 3p) 0.00080 0.24965 + 553 C 85 pz Val( 2p) 1.11677 -0.16052 + 554 C 85 pz Ryd( 4p) 0.00188 0.76330 + 555 C 85 pz Ryd( 3p) 0.00070 0.16821 + + 556 O 86 s Cor( 1s) 1.99970 -18.53054 + 557 O 86 s Val( 2s) 1.64661 -0.91151 + 558 O 86 s Ryd( 3s) 0.00576 0.98808 + 559 O 86 s Ryd( 4s) 0.00006 2.87613 + 560 O 86 px Val( 2p) 1.32849 -0.32429 + 561 O 86 px Ryd( 3p) 0.00556 0.71080 + 562 O 86 px Ryd( 4p) 0.00010 1.74756 + 563 O 86 py Val( 2p) 1.81359 -0.31132 + 564 O 86 py Ryd( 3p) 0.00554 0.46548 + 565 O 86 py Ryd( 4p) 0.00028 1.67773 + 566 O 86 pz Val( 2p) 1.74239 -0.32135 + 567 O 86 pz Ryd( 3p) 0.00632 0.47573 + 568 O 86 pz Ryd( 4p) 0.00051 1.63513 + + 569 C 87 s Cor( 1s) 1.99870 -9.84414 + 570 C 87 s Val( 2s) 1.10067 -0.32556 + 571 C 87 s Ryd( 4s) 0.00217 1.35885 + 572 C 87 s Ryd( 3s) 0.00032 0.80517 + 573 C 87 px Val( 2p) 0.96371 -0.15609 + 574 C 87 px Ryd( 4p) 0.00158 0.78755 + 575 C 87 px Ryd( 3p) 0.00060 0.27707 + 576 C 87 py Val( 2p) 1.16708 -0.14865 + 577 C 87 py Ryd( 4p) 0.00162 0.72925 + 578 C 87 py Ryd( 3p) 0.00101 0.22870 + 579 C 87 pz Val( 2p) 1.10880 -0.14508 + 580 C 87 pz Ryd( 4p) 0.00257 0.75019 + 581 C 87 pz Ryd( 3p) 0.00047 0.17200 + + 582 H 88 s Val( 1s) 0.76924 0.00264 + 583 H 88 s Ryd( 2s) 0.00250 0.97472 + + 584 H 89 s Val( 1s) 0.77903 0.01031 + 585 H 89 s Ryd( 2s) 0.00308 1.07944 + + 586 H 90 s Val( 1s) 0.80676 -0.01949 + 587 H 90 s Ryd( 2s) 0.00249 0.82074 + + 588 H 91 s Val( 1s) 0.78835 -0.02818 + 589 H 91 s Ryd( 2s) 0.00267 0.81878 + + 590 H 92 s Val( 1s) 0.78370 -0.02108 + 591 H 92 s Ryd( 2s) 0.00287 0.98308 + + 592 H 93 s Val( 1s) 0.78024 -0.02904 + 593 H 93 s Ryd( 2s) 0.00262 0.90773 + + 594 H 94 s Val( 1s) 0.78952 -0.03220 + 595 H 94 s Ryd( 2s) 0.00254 0.80676 + + 596 H 95 s Val( 1s) 0.80047 -0.02242 + 597 H 95 s Ryd( 2s) 0.00259 0.79237 + + 598 H 96 s Val( 1s) 0.75459 0.00811 + 599 H 96 s Ryd( 2s) 0.00251 1.05058 + + 600 H 97 s Val( 1s) 0.81276 -0.02951 + 601 H 97 s Ryd( 2s) 0.00242 0.89508 + + 602 C 98 s Cor( 1s) 1.99873 -9.85760 + 603 C 98 s Val( 2s) 1.10102 -0.33571 + 604 C 98 s Ryd( 4s) 0.00198 1.40190 + 605 C 98 s Ryd( 3s) 0.00024 0.73026 + 606 C 98 px Val( 2p) 1.20345 -0.15986 + 607 C 98 px Ryd( 4p) 0.00122 0.73122 + 608 C 98 px Ryd( 3p) 0.00092 0.23210 + 609 C 98 py Val( 2p) 0.92810 -0.16704 + 610 C 98 py Ryd( 4p) 0.00143 0.74095 + 611 C 98 py Ryd( 3p) 0.00038 0.20062 + 612 C 98 pz Val( 2p) 1.09896 -0.15535 + 613 C 98 pz Ryd( 4p) 0.00264 0.71888 + 614 C 98 pz Ryd( 3p) 0.00034 0.16265 + + 615 O 99 s Cor( 1s) 1.99969 -18.53565 + 616 O 99 s Val( 2s) 1.64690 -0.91634 + 617 O 99 s Ryd( 3s) 0.00616 0.95525 + 618 O 99 s Ryd( 4s) 0.00007 2.93903 + 619 O 99 px Val( 2p) 1.85406 -0.31134 + 620 O 99 px Ryd( 3p) 0.00628 0.41765 + 621 O 99 px Ryd( 4p) 0.00025 1.67017 + 622 O 99 py Val( 2p) 1.32534 -0.32888 + 623 O 99 py Ryd( 3p) 0.00578 0.65718 + 624 O 99 py Ryd( 4p) 0.00009 1.73486 + 625 O 99 pz Val( 2p) 1.70585 -0.33103 + 626 O 99 pz Ryd( 3p) 0.00550 0.42756 + 627 O 99 pz Ryd( 4p) 0.00062 1.60504 + + 628 C100 s Cor( 1s) 1.99857 -9.84887 + 629 C100 s Val( 2s) 1.05457 -0.33437 + 630 C100 s Ryd( 4s) 0.00317 1.53467 + 631 C100 s Ryd( 3s) 0.00069 0.83405 + 632 C100 px Val( 2p) 1.22138 -0.16083 + 633 C100 px Ryd( 4p) 0.00233 0.85709 + 634 C100 px Ryd( 3p) 0.00115 0.17658 + 635 C100 py Val( 2p) 0.78172 -0.16089 + 636 C100 py Ryd( 4p) 0.00208 0.77892 + 637 C100 py Ryd( 3p) 0.00084 0.28456 + 638 C100 pz Val( 2p) 1.09482 -0.16035 + 639 C100 pz Ryd( 4p) 0.00241 0.75258 + 640 C100 pz Ryd( 3p) 0.00065 0.24404 + + 641 C101 s Cor( 1s) 1.99862 -9.85472 + 642 C101 s Val( 2s) 1.05224 -0.33751 + 643 C101 s Ryd( 4s) 0.00275 1.62174 + 644 C101 s Ryd( 3s) 0.00027 0.58249 + 645 C101 px Val( 2p) 0.91431 -0.15779 + 646 C101 px Ryd( 4p) 0.00221 0.76175 + 647 C101 px Ryd( 3p) 0.00049 0.25038 + 648 C101 py Val( 2p) 1.06346 -0.16672 + 649 C101 py Ryd( 4p) 0.00217 0.79488 + 650 C101 py Ryd( 3p) 0.00087 0.28009 + 651 C101 pz Val( 2p) 1.10464 -0.16366 + 652 C101 pz Ryd( 4p) 0.00203 0.75396 + 653 C101 pz Ryd( 3p) 0.00096 0.13725 + + 654 O102 s Cor( 1s) 1.99970 -18.53661 + 655 O102 s Val( 2s) 1.64493 -0.91645 + 656 O102 s Ryd( 3s) 0.00791 0.83243 + 657 O102 s Ryd( 4s) 0.00004 3.03625 + 658 O102 px Val( 2p) 1.60135 -0.32368 + 659 O102 px Ryd( 3p) 0.00810 0.57674 + 660 O102 px Ryd( 4p) 0.00017 1.72012 + 661 O102 py Val( 2p) 1.55635 -0.32386 + 662 O102 py Ryd( 3p) 0.00993 0.58446 + 663 O102 py Ryd( 4p) 0.00016 1.73621 + 664 O102 pz Val( 2p) 1.72493 -0.32839 + 665 O102 pz Ryd( 3p) 0.00763 0.52198 + 666 O102 pz Ryd( 4p) 0.00034 1.68783 + + 667 C103 s Cor( 1s) 1.99875 -9.85916 + 668 C103 s Val( 2s) 1.10156 -0.33702 + 669 C103 s Ryd( 4s) 0.00195 1.45198 + 670 C103 s Ryd( 3s) 0.00021 0.72224 + 671 C103 px Val( 2p) 1.19527 -0.16685 + 672 C103 px Ryd( 4p) 0.00117 0.75127 + 673 C103 px Ryd( 3p) 0.00079 0.27074 + 674 C103 py Val( 2p) 0.92320 -0.15962 + 675 C103 py Ryd( 4p) 0.00173 0.70632 + 676 C103 py Ryd( 3p) 0.00079 0.21044 + 677 C103 pz Val( 2p) 1.11301 -0.15565 + 678 C103 pz Ryd( 4p) 0.00233 0.74782 + 679 C103 pz Ryd( 3p) 0.00054 0.17674 + + 680 H104 s Val( 1s) 0.77544 -0.02297 + 681 H104 s Ryd( 2s) 0.00118 0.83615 + + 682 H105 s Val( 1s) 0.79261 -0.02819 + 683 H105 s Ryd( 2s) 0.00255 0.78032 + + 684 H106 s Val( 1s) 0.80353 -0.02687 + 685 H106 s Ryd( 2s) 0.00271 0.90563 + + 686 H107 s Val( 1s) 0.76204 -0.01425 + 687 H107 s Ryd( 2s) 0.00401 1.07323 + + 688 H108 s Val( 1s) 0.78980 -0.03562 + 689 H108 s Ryd( 2s) 0.00237 0.82600 + + 690 H109 s Val( 1s) 0.78810 -0.03660 + 691 H109 s Ryd( 2s) 0.00230 0.81962 + + 692 H110 s Val( 1s) 0.77799 -0.03186 + 693 H110 s Ryd( 2s) 0.00256 0.88213 + + 694 H111 s Val( 1s) 0.80543 -0.03810 + 695 H111 s Ryd( 2s) 0.00265 0.82274 + + 696 H112 s Val( 1s) 0.76762 -0.01374 + 697 H112 s Ryd( 2s) 0.00149 0.96950 + + 698 H113 s Val( 1s) 0.79261 -0.02759 + 699 H113 s Ryd( 2s) 0.00246 0.78977 + + 700 C114 s Cor( 1s) 1.99874 -9.84359 + 701 C114 s Val( 2s) 1.10342 -0.32207 + 702 C114 s Ryd( 4s) 0.00191 1.40555 + 703 C114 s Ryd( 3s) 0.00048 0.76449 + 704 C114 px Val( 2p) 0.93273 -0.14614 + 705 C114 px Ryd( 4p) 0.00192 0.74208 + 706 C114 px Ryd( 3p) 0.00079 0.26695 + 707 C114 py Val( 2p) 1.06027 -0.14330 + 708 C114 py Ryd( 4p) 0.00209 0.76342 + 709 C114 py Ryd( 3p) 0.00063 0.29634 + 710 C114 pz Val( 2p) 1.22368 -0.14714 + 711 C114 pz Ryd( 4p) 0.00230 0.80327 + 712 C114 pz Ryd( 3p) 0.00067 0.18646 + + 713 O115 s Cor( 1s) 1.99968 -18.53168 + 714 O115 s Val( 2s) 1.64351 -0.90949 + 715 O115 s Ryd( 3s) 0.00813 0.86114 + 716 O115 s Ryd( 4s) 0.00006 3.09823 + 717 O115 px Val( 2p) 1.53955 -0.31859 + 718 O115 px Ryd( 3p) 0.00894 0.57138 + 719 O115 px Ryd( 4p) 0.00016 1.72753 + 720 O115 py Val( 2p) 1.73030 -0.31091 + 721 O115 py Ryd( 3p) 0.00898 0.55896 + 722 O115 py Ryd( 4p) 0.00020 1.66525 + 723 O115 pz Val( 2p) 1.62388 -0.33016 + 724 O115 pz Ryd( 3p) 0.00581 0.54001 + 725 O115 pz Ryd( 4p) 0.00028 1.74016 + + 726 C116 s Cor( 1s) 1.99861 -9.85133 + 727 C116 s Val( 2s) 1.05173 -0.33396 + 728 C116 s Ryd( 4s) 0.00274 1.62825 + 729 C116 s Ryd( 3s) 0.00031 0.63514 + 730 C116 px Val( 2p) 0.99351 -0.16215 + 731 C116 px Ryd( 4p) 0.00198 0.78820 + 732 C116 px Ryd( 3p) 0.00075 0.26811 + 733 C116 py Val( 2p) 1.15873 -0.16327 + 734 C116 py Ryd( 4p) 0.00168 0.81567 + 735 C116 py Ryd( 3p) 0.00055 0.26786 + 736 C116 pz Val( 2p) 0.93073 -0.15227 + 737 C116 pz Ryd( 4p) 0.00278 0.71882 + 738 C116 pz Ryd( 3p) 0.00049 0.15932 + + 739 C117 s Cor( 1s) 1.99856 -9.85161 + 740 C117 s Val( 2s) 1.04947 -0.33257 + 741 C117 s Ryd( 4s) 0.00277 1.50167 + 742 C117 s Ryd( 3s) 0.00052 0.86166 + 743 C117 px Val( 2p) 0.85718 -0.16390 + 744 C117 px Ryd( 4p) 0.00175 0.78252 + 745 C117 px Ryd( 3p) 0.00058 0.30193 + 746 C117 py Val( 2p) 1.02752 -0.15817 + 747 C117 py Ryd( 4p) 0.00242 0.76028 + 748 C117 py Ryd( 3p) 0.00101 0.20384 + 749 C117 pz Val( 2p) 1.20755 -0.16202 + 750 C117 pz Ryd( 4p) 0.00230 0.83930 + 751 C117 pz Ryd( 3p) 0.00081 0.26385 + + 752 O118 s Cor( 1s) 1.99969 -18.53240 + 753 O118 s Val( 2s) 1.64466 -0.91172 + 754 O118 s Ryd( 3s) 0.00615 0.97364 + 755 O118 s Ryd( 4s) 0.00007 2.92935 + 756 O118 px Val( 2p) 1.38357 -0.32423 + 757 O118 px Ryd( 3p) 0.00585 0.65402 + 758 O118 px Ryd( 4p) 0.00013 1.76956 + 759 O118 py Val( 2p) 1.71510 -0.32102 + 760 O118 py Ryd( 3p) 0.00477 0.46023 + 761 O118 py Ryd( 4p) 0.00031 1.69400 + 762 O118 pz Val( 2p) 1.78719 -0.31665 + 763 O118 pz Ryd( 3p) 0.00676 0.42718 + 764 O118 pz Ryd( 4p) 0.00056 1.63290 + + 765 C119 s Cor( 1s) 1.99864 -9.84539 + 766 C119 s Val( 2s) 1.09800 -0.32197 + 767 C119 s Ryd( 4s) 0.00207 1.42791 + 768 C119 s Ryd( 3s) 0.00052 1.10031 + 769 C119 px Val( 2p) 0.90263 -0.15513 + 770 C119 px Ryd( 4p) 0.00184 0.74512 + 771 C119 px Ryd( 3p) 0.00075 0.46370 + 772 C119 py Val( 2p) 1.22394 -0.15216 + 773 C119 py Ryd( 4p) 0.00198 0.79500 + 774 C119 py Ryd( 3p) 0.00131 0.31215 + 775 C119 pz Val( 2p) 1.11366 -0.14588 + 776 C119 pz Ryd( 4p) 0.00228 0.72337 + 777 C119 pz Ryd( 3p) 0.00087 0.37820 + + 778 H120 s Val( 1s) 0.77031 0.00138 + 779 H120 s Ryd( 2s) 0.00167 1.01018 + + 780 H121 s Val( 1s) 0.79312 -0.01432 + 781 H121 s Ryd( 2s) 0.00217 0.93276 + + 782 H122 s Val( 1s) 0.80061 -0.01851 + 783 H122 s Ryd( 2s) 0.00235 0.81489 + + 784 H123 s Val( 1s) 0.78998 -0.03158 + 785 H123 s Ryd( 2s) 0.00257 0.82301 + + 786 H124 s Val( 1s) 0.77429 -0.03044 + 787 H124 s Ryd( 2s) 0.00240 0.88143 + + 788 H125 s Val( 1s) 0.77696 -0.02782 + 789 H125 s Ryd( 2s) 0.00244 1.04806 + + 790 H126 s Val( 1s) 0.79003 -0.03314 + 791 H126 s Ryd( 2s) 0.00263 0.83252 + + 792 H127 s Val( 1s) 0.80873 -0.02867 + 793 H127 s Ryd( 2s) 0.00256 0.86844 + + 794 H128 s Val( 1s) 0.76786 -0.00137 + 795 H128 s Ryd( 2s) 0.00307 1.08853 + + 796 H129 s Val( 1s) 0.78984 -0.00921 + 797 H129 s Ryd( 2s) 0.00275 1.12417 + + 798 C130 s Cor( 1s) 1.99871 -9.86042 + 799 C130 s Val( 2s) 1.10232 -0.33894 + 800 C130 s Ryd( 4s) 0.00179 1.47959 + 801 C130 s Ryd( 3s) 0.00017 0.74924 + 802 C130 px Val( 2p) 1.20543 -0.16530 + 803 C130 px Ryd( 4p) 0.00100 0.76496 + 804 C130 px Ryd( 3p) 0.00059 0.24669 + 805 C130 py Val( 2p) 1.21669 -0.16637 + 806 C130 py Ryd( 4p) 0.00109 0.78220 + 807 C130 py Ryd( 3p) 0.00089 0.20766 + 808 C130 pz Val( 2p) 0.80666 -0.15460 + 809 C130 pz Ryd( 4p) 0.00284 0.68726 + 810 C130 pz Ryd( 3p) 0.00038 0.19192 + + 811 O131 s Cor( 1s) 1.99970 -18.54244 + 812 O131 s Val( 2s) 1.64664 -0.92262 + 813 O131 s Ryd( 3s) 0.00847 0.91103 + 814 O131 s Ryd( 4s) 0.00007 3.13023 + 815 O131 px Val( 2p) 1.68673 -0.32503 + 816 O131 px Ryd( 3p) 0.00988 0.55122 + 817 O131 px Ryd( 4p) 0.00015 1.74924 + 818 O131 py Val( 2p) 1.65568 -0.32805 + 819 O131 py Ryd( 3p) 0.01024 0.56788 + 820 O131 py Ryd( 4p) 0.00019 1.72464 + 821 O131 pz Val( 2p) 1.53799 -0.34081 + 822 O131 pz Ryd( 3p) 0.00807 0.62748 + 823 O131 pz Ryd( 4p) 0.00018 1.75832 + + 824 C132 s Cor( 1s) 1.99856 -9.85553 + 825 C132 s Val( 2s) 1.05394 -0.33859 + 826 C132 s Ryd( 4s) 0.00239 1.71720 + 827 C132 s Ryd( 3s) 0.00038 0.63976 + 828 C132 px Val( 2p) 1.02224 -0.16333 + 829 C132 px Ryd( 4p) 0.00177 0.78117 + 830 C132 px Ryd( 3p) 0.00071 0.30951 + 831 C132 py Val( 2p) 0.96716 -0.16074 + 832 C132 py Ryd( 4p) 0.00203 0.78843 + 833 C132 py Ryd( 3p) 0.00064 0.26412 + 834 C132 pz Val( 2p) 1.11317 -0.17388 + 835 C132 pz Ryd( 4p) 0.00147 0.76276 + 836 C132 pz Ryd( 3p) 0.00127 0.15909 + + 837 C133 s Cor( 1s) 1.99853 -9.84295 + 838 C133 s Val( 2s) 1.04718 -0.32531 + 839 C133 s Ryd( 4s) 0.00233 1.36972 + 840 C133 s Ryd( 3s) 0.00064 1.10782 + 841 C133 px Val( 2p) 0.84013 -0.15296 + 842 C133 px Ryd( 4p) 0.00341 0.76873 + 843 C133 px Ryd( 3p) 0.00112 0.52138 + 844 C133 py Val( 2p) 1.22052 -0.15490 + 845 C133 py Ryd( 4p) 0.00415 0.87964 + 846 C133 py Ryd( 3p) 0.00103 0.30782 + 847 C133 pz Val( 2p) 1.05125 -0.15730 + 848 C133 pz Ryd( 4p) 0.00310 0.74601 + 849 C133 pz Ryd( 3p) 0.00083 0.58130 + + 850 O134 s Cor( 1s) 1.99967 -18.52981 + 851 O134 s Val( 2s) 1.63557 -0.90384 + 852 O134 s Ryd( 3s) 0.00756 0.90475 + 853 O134 s Ryd( 4s) 0.00008 3.04421 + 854 O134 px Val( 2p) 1.33828 -0.32211 + 855 O134 px Ryd( 3p) 0.00576 0.52662 + 856 O134 px Ryd( 4p) 0.00013 1.76904 + 857 O134 py Val( 2p) 1.68779 -0.32489 + 858 O134 py Ryd( 3p) 0.00671 0.61314 + 859 O134 py Ryd( 4p) 0.00050 1.69455 + 860 O134 pz Val( 2p) 1.86946 -0.30512 + 861 O134 pz Ryd( 3p) 0.00854 0.40445 + 862 O134 pz Ryd( 4p) 0.00027 1.61069 + + 863 C135 s Cor( 1s) 1.99871 -9.85133 + 864 C135 s Val( 2s) 1.10394 -0.32933 + 865 C135 s Ryd( 4s) 0.00171 1.42239 + 866 C135 s Ryd( 3s) 0.00039 0.72496 + 867 C135 px Val( 2p) 0.95909 -0.15999 + 868 C135 px Ryd( 4p) 0.00121 0.71437 + 869 C135 px Ryd( 3p) 0.00066 0.14392 + 870 C135 py Val( 2p) 1.04984 -0.14768 + 871 C135 py Ryd( 4p) 0.00271 0.70860 + 872 C135 py Ryd( 3p) 0.00040 0.18183 + 873 C135 pz Val( 2p) 1.22197 -0.15191 + 874 C135 pz Ryd( 4p) 0.00125 0.74348 + 875 C135 pz Ryd( 3p) 0.00071 0.18706 + + 876 H136 s Val( 1s) 0.77289 -0.02063 + 877 H136 s Ryd( 2s) 0.00126 0.90867 + + 878 H137 s Val( 1s) 0.79588 -0.03324 + 879 H137 s Ryd( 2s) 0.00242 0.80561 + + 880 H138 s Val( 1s) 0.79241 -0.03025 + 881 H138 s Ryd( 2s) 0.00230 0.82035 + + 882 H139 s Val( 1s) 0.78925 -0.03669 + 883 H139 s Ryd( 2s) 0.00239 0.85908 + + 884 H140 s Val( 1s) 0.78448 -0.03954 + 885 H140 s Ryd( 2s) 0.00223 0.86378 + + 886 H141 s Val( 1s) 0.74506 -0.00832 + 887 H141 s Ryd( 2s) 0.00141 1.07563 + + 888 H142 s Val( 1s) 0.76378 -0.00940 + 889 H142 s Ryd( 2s) 0.00248 0.98491 + + 890 H143 s Val( 1s) 0.80443 -0.02706 + 891 H143 s Ryd( 2s) 0.00251 0.80056 + + 892 H144 s Val( 1s) 0.76327 -0.00823 + 893 H144 s Ryd( 2s) 0.00091 0.78180 + + 894 H145 s Val( 1s) 0.79542 -0.02151 + 895 H145 s Ryd( 2s) 0.00263 0.82503 + + 896 C146 s Cor( 1s) 1.99868 -9.84181 + 897 C146 s Val( 2s) 1.10249 -0.31863 + 898 C146 s Ryd( 4s) 0.00181 1.43407 + 899 C146 s Ryd( 3s) 0.00037 0.77945 + 900 C146 px Val( 2p) 0.95726 -0.15000 + 901 C146 px Ryd( 4p) 0.00160 0.73132 + 902 C146 px Ryd( 3p) 0.00056 0.16689 + 903 C146 py Val( 2p) 1.03967 -0.13751 + 904 C146 py Ryd( 4p) 0.00301 0.71465 + 905 C146 py Ryd( 3p) 0.00028 0.22220 + 906 C146 pz Val( 2p) 1.23316 -0.14417 + 907 C146 pz Ryd( 4p) 0.00079 0.76130 + 908 C146 pz Ryd( 3p) 0.00102 0.18071 + + 909 O147 s Cor( 1s) 1.99967 -18.52315 + 910 O147 s Val( 2s) 1.63623 -0.89680 + 911 O147 s Ryd( 3s) 0.00716 0.92848 + 912 O147 s Ryd( 4s) 0.00008 3.09055 + 913 O147 px Val( 2p) 1.37031 -0.31431 + 914 O147 px Ryd( 3p) 0.00643 0.55752 + 915 O147 px Ryd( 4p) 0.00012 1.79097 + 916 O147 py Val( 2p) 1.67032 -0.32251 + 917 O147 py Ryd( 3p) 0.00665 0.54164 + 918 O147 py Ryd( 4p) 0.00053 1.72368 + 919 O147 pz Val( 2p) 1.85928 -0.29598 + 920 O147 pz Ryd( 3p) 0.00816 0.44575 + 921 O147 pz Ryd( 4p) 0.00028 1.63172 + + 922 C148 s Cor( 1s) 1.99853 -9.82944 + 923 C148 s Val( 2s) 1.04440 -0.31045 + 924 C148 s Ryd( 4s) 0.00229 1.39228 + 925 C148 s Ryd( 3s) 0.00072 1.34573 + 926 C148 px Val( 2p) 0.83661 -0.14202 + 927 C148 px Ryd( 3p) 0.00391 0.73241 + 928 C148 px Ryd( 4p) 0.00091 0.74634 + 929 C148 py Val( 2p) 1.16727 -0.14240 + 930 C148 py Ryd( 4p) 0.00607 0.84286 + 931 C148 py Ryd( 3p) 0.00103 0.62543 + 932 C148 pz Val( 2p) 1.10779 -0.14613 + 933 C148 pz Ryd( 4p) 0.00171 0.74516 + 934 C148 pz Ryd( 3p) 0.00104 0.64658 + + 935 C149 s Cor( 1s) 1.99857 -9.84122 + 936 C149 s Val( 2s) 1.05457 -0.32602 + 937 C149 s Ryd( 4s) 0.00282 1.57143 + 938 C149 s Ryd( 3s) 0.00057 0.83993 + 939 C149 px Val( 2p) 1.21721 -0.15437 + 940 C149 px Ryd( 4p) 0.00173 0.84299 + 941 C149 px Ryd( 3p) 0.00061 0.28066 + 942 C149 py Val( 2p) 0.74771 -0.15222 + 943 C149 py Ryd( 4p) 0.00207 0.77959 + 944 C149 py Ryd( 3p) 0.00113 0.34697 + 945 C149 pz Val( 2p) 1.14497 -0.15776 + 946 C149 pz Ryd( 4p) 0.00186 0.78532 + 947 C149 pz Ryd( 3p) 0.00121 0.19155 + + 948 O150 s Cor( 1s) 1.99969 -18.52752 + 949 O150 s Val( 2s) 1.64773 -0.90901 + 950 O150 s Ryd( 3s) 0.00653 0.89768 + 951 O150 s Ryd( 4s) 0.00009 2.92745 + 952 O150 px Val( 2p) 1.84679 -0.30498 + 953 O150 px Ryd( 3p) 0.00713 0.47128 + 954 O150 px Ryd( 4p) 0.00034 1.64564 + 955 O150 py Val( 2p) 1.34812 -0.32170 + 956 O150 py Ryd( 3p) 0.00565 0.54825 + 957 O150 py Ryd( 4p) 0.00018 1.70937 + 958 O150 pz Val( 2p) 1.68750 -0.32259 + 959 O150 pz Ryd( 3p) 0.00491 0.47837 + 960 O150 pz Ryd( 4p) 0.00041 1.67017 + + 961 C151 s Cor( 1s) 1.99873 -9.85274 + 962 C151 s Val( 2s) 1.10263 -0.33138 + 963 C151 s Ryd( 4s) 0.00200 1.38847 + 964 C151 s Ryd( 3s) 0.00031 0.68559 + 965 C151 px Val( 2p) 1.16881 -0.15159 + 966 C151 px Ryd( 4p) 0.00161 0.73476 + 967 C151 px Ryd( 3p) 0.00077 0.16414 + 968 C151 py Val( 2p) 1.03507 -0.16318 + 969 C151 py Ryd( 4p) 0.00118 0.72524 + 970 C151 py Ryd( 3p) 0.00074 0.16299 + 971 C151 pz Val( 2p) 1.02782 -0.14966 + 972 C151 pz Ryd( 4p) 0.00254 0.66373 + 973 C151 pz Ryd( 3p) 0.00042 0.21689 + + 974 H152 s Val( 1s) 0.77206 -0.00414 + 975 H152 s Ryd( 2s) 0.00098 0.79557 + + 976 H153 s Val( 1s) 0.80106 -0.01591 + 977 H153 s Ryd( 2s) 0.00290 0.89203 + + 978 H154 s Val( 1s) 0.79224 -0.01033 + 979 H154 s Ryd( 2s) 0.00261 0.86312 + + 980 H155 s Val( 1s) 0.75769 -0.00092 + 981 H155 s Ryd( 2s) 0.00267 1.08403 + + 982 H156 s Val( 1s) 0.75421 0.00797 + 983 H156 s Ryd( 2s) 0.00209 1.13010 + + 984 H157 s Val( 1s) 0.78604 -0.01528 + 985 H157 s Ryd( 2s) 0.00286 1.02552 + + 986 H158 s Val( 1s) 0.78553 -0.02913 + 987 H158 s Ryd( 2s) 0.00243 0.87496 + + 988 H159 s Val( 1s) 0.79753 -0.02518 + 989 H159 s Ryd( 2s) 0.00272 0.77866 + + 990 H160 s Val( 1s) 0.76434 -0.00984 + 991 H160 s Ryd( 2s) 0.00096 0.76918 + + 992 H161 s Val( 1s) 0.80864 -0.03221 + 993 H161 s Ryd( 2s) 0.00301 0.81169 + + 994 C162 s Cor( 1s) 1.99876 -9.85786 + 995 C162 s Val( 2s) 1.10556 -0.33677 + 996 C162 s Ryd( 4s) 0.00185 1.41317 + 997 C162 s Ryd( 3s) 0.00028 0.62583 + 998 C162 px Val( 2p) 0.92798 -0.16526 + 999 C162 px Ryd( 4p) 0.00156 0.70406 +1000 C162 px Ryd( 3p) 0.00056 0.14475 +1001 C162 py Val( 2p) 1.06837 -0.15390 +1002 C162 py Ryd( 4p) 0.00270 0.68585 +1003 C162 py Ryd( 3p) 0.00034 0.21191 +1004 C162 pz Val( 2p) 1.23310 -0.15903 +1005 C162 pz Ryd( 4p) 0.00131 0.73293 +1006 C162 pz Ryd( 3p) 0.00086 0.15048 + +1007 O163 s Cor( 1s) 1.99967 -18.53802 +1008 O163 s Val( 2s) 1.63162 -0.90972 +1009 O163 s Ryd( 3s) 0.00590 0.95651 +1010 O163 s Ryd( 4s) 0.00008 2.88317 +1011 O163 px Val( 2p) 1.36113 -0.32832 +1012 O163 px Ryd( 3p) 0.00516 0.57000 +1013 O163 px Ryd( 4p) 0.00015 1.74222 +1014 O163 py Val( 2p) 1.70710 -0.33063 +1015 O163 py Ryd( 3p) 0.00461 0.55370 +1016 O163 py Ryd( 4p) 0.00051 1.61608 +1017 O163 pz Val( 2p) 1.82828 -0.31366 +1018 O163 pz Ryd( 3p) 0.00716 0.37700 +1019 O163 pz Ryd( 4p) 0.00047 1.56826 + +1020 C164 s Cor( 1s) 1.99859 -9.85254 +1021 C164 s Val( 2s) 1.04515 -0.33229 +1022 C164 s Ryd( 4s) 0.00232 1.43601 +1023 C164 s Ryd( 3s) 0.00075 0.88087 +1024 C164 px Val( 2p) 0.85719 -0.16296 +1025 C164 px Ryd( 4p) 0.00467 0.80308 +1026 C164 px Ryd( 3p) 0.00103 0.46908 +1027 C164 py Val( 2p) 1.15051 -0.16577 +1028 C164 py Ryd( 4p) 0.00451 0.80006 +1029 C164 py Ryd( 3p) 0.00094 0.41029 +1030 C164 pz Val( 2p) 1.09222 -0.16344 +1031 C164 pz Ryd( 4p) 0.00231 0.76520 +1032 C164 pz Ryd( 3p) 0.00067 0.48091 + +1033 C165 s Cor( 1s) 1.99864 -9.85928 +1034 C165 s Val( 2s) 1.05514 -0.34178 +1035 C165 s Ryd( 4s) 0.00278 1.70377 +1036 C165 s Ryd( 3s) 0.00057 0.58263 +1037 C165 px Val( 2p) 0.80761 -0.16609 +1038 C165 px Ryd( 4p) 0.00230 0.73914 +1039 C165 px Ryd( 3p) 0.00099 0.32121 +1040 C165 py Val( 2p) 1.16998 -0.17158 +1041 C165 py Ryd( 4p) 0.00193 0.75821 +1042 C165 py Ryd( 3p) 0.00094 0.27305 +1043 C165 pz Val( 2p) 1.11501 -0.16781 +1044 C165 pz Ryd( 4p) 0.00244 0.73359 +1045 C165 pz Ryd( 3p) 0.00072 0.13468 + +1046 O166 s Cor( 1s) 1.99968 -18.54774 +1047 O166 s Val( 2s) 1.64122 -0.92194 +1048 O166 s Ryd( 3s) 0.00813 0.78217 +1049 O166 s Ryd( 4s) 0.00007 2.94652 +1050 O166 px Val( 2p) 1.44566 -0.33578 +1051 O166 px Ryd( 3p) 0.00715 0.61839 +1052 O166 px Ryd( 4p) 0.00015 1.67370 +1053 O166 py Val( 2p) 1.71392 -0.32665 +1054 O166 py Ryd( 3p) 0.00811 0.55910 +1055 O166 py Ryd( 4p) 0.00019 1.61587 +1056 O166 pz Val( 2p) 1.73211 -0.33594 +1057 O166 pz Ryd( 3p) 0.00643 0.51076 +1058 O166 pz Ryd( 4p) 0.00037 1.62242 + +1059 C167 s Cor( 1s) 1.99877 -9.86521 +1060 C167 s Val( 2s) 1.10519 -0.34442 +1061 C167 s Ryd( 4s) 0.00184 1.44931 +1062 C167 s Ryd( 3s) 0.00018 0.59777 +1063 C167 px Val( 2p) 1.08129 -0.17317 +1064 C167 px Ryd( 4p) 0.00106 0.72686 +1065 C167 px Ryd( 3p) 0.00056 0.18349 +1066 C167 py Val( 2p) 1.02189 -0.16325 +1067 C167 py Ryd( 4p) 0.00180 0.67912 +1068 C167 py Ryd( 3p) 0.00071 0.19074 +1069 C167 pz Val( 2p) 1.12214 -0.16261 +1070 C167 pz Ryd( 4p) 0.00240 0.70875 +1071 C167 pz Ryd( 3p) 0.00058 0.16425 + +1072 H168 s Val( 1s) 0.76038 -0.01238 +1073 H168 s Ryd( 2s) 0.00096 0.75996 + +1074 H169 s Val( 1s) 0.79932 -0.03193 +1075 H169 s Ryd( 2s) 0.00260 0.78939 + +1076 H170 s Val( 1s) 0.80033 -0.02957 +1077 H170 s Ryd( 2s) 0.00239 0.77444 + +1078 H171 s Val( 1s) 0.79553 -0.04528 +1079 H171 s Ryd( 2s) 0.00242 0.89682 + +1080 H172 s Val( 1s) 0.75001 -0.00931 +1081 H172 s Ryd( 2s) 0.00302 1.08408 + +1082 H173 s Val( 1s) 0.78337 -0.03648 +1083 H173 s Ryd( 2s) 0.00247 0.83927 + +1084 H174 s Val( 1s) 0.79382 -0.04404 +1085 H174 s Ryd( 2s) 0.00220 0.82034 + +1086 H175 s Val( 1s) 0.79278 -0.03432 +1087 H175 s Ryd( 2s) 0.00247 0.75796 + +1088 H176 s Val( 1s) 0.77242 -0.02632 +1089 H176 s Ryd( 2s) 0.00108 0.78241 + +1090 H177 s Val( 1s) 0.79609 -0.03680 +1091 H177 s Ryd( 2s) 0.00250 0.76722 + +1092 C178 s Cor( 1s) 1.99875 -9.83612 +1093 C178 s Val( 2s) 1.10474 -0.31731 +1094 C178 s Ryd( 4s) 0.00203 1.48247 +1095 C178 s Ryd( 3s) 0.00043 0.67962 +1096 C178 px Val( 2p) 1.09326 -0.13958 +1097 C178 px Ryd( 4p) 0.00118 0.74841 +1098 C178 px Ryd( 3p) 0.00104 0.18404 +1099 C178 py Val( 2p) 0.87555 -0.13594 +1100 C178 py Ryd( 4p) 0.00343 0.75978 +1101 C178 py Ryd( 3p) 0.00035 0.29536 +1102 C178 pz Val( 2p) 1.25965 -0.14624 +1103 C178 pz Ryd( 4p) 0.00226 0.77666 +1104 C178 pz Ryd( 3p) 0.00072 0.21801 + +1105 O179 s Cor( 1s) 1.99969 -18.52618 +1106 O179 s Val( 2s) 1.64611 -0.90734 +1107 O179 s Ryd( 3s) 0.00716 0.94829 +1108 O179 s Ryd( 4s) 0.00008 3.00262 +1109 O179 px Val( 2p) 1.75680 -0.30455 +1110 O179 px Ryd( 3p) 0.00742 0.47502 +1111 O179 px Ryd( 4p) 0.00025 1.67402 +1112 O179 py Val( 2p) 1.55509 -0.31643 +1113 O179 py Ryd( 3p) 0.00592 0.60022 +1114 O179 py Ryd( 4p) 0.00030 1.67162 +1115 O179 pz Val( 2p) 1.57969 -0.32605 +1116 O179 pz Ryd( 3p) 0.00447 0.46348 +1117 O179 pz Ryd( 4p) 0.00044 1.64710 + +1118 C180 s Cor( 1s) 1.99862 -9.85062 +1119 C180 s Val( 2s) 1.05114 -0.33391 +1120 C180 s Ryd( 4s) 0.00310 1.47796 +1121 C180 s Ryd( 3s) 0.00048 0.75283 +1122 C180 px Val( 2p) 1.17597 -0.16164 +1123 C180 px Ryd( 4p) 0.00233 0.81718 +1124 C180 px Ryd( 3p) 0.00079 0.25486 +1125 C180 py Val( 2p) 1.03864 -0.16697 +1126 C180 py Ryd( 4p) 0.00108 0.79612 +1127 C180 py Ryd( 3p) 0.00072 0.21681 +1128 C180 pz Val( 2p) 0.87322 -0.15048 +1129 C180 pz Ryd( 4p) 0.00293 0.71327 +1130 C180 pz Ryd( 3p) 0.00054 0.15531 + +1131 C181 s Cor( 1s) 1.99865 -9.85409 +1132 C181 s Val( 2s) 1.05482 -0.33924 +1133 C181 s Ryd( 4s) 0.00304 1.54607 +1134 C181 s Ryd( 3s) 0.00041 0.65436 +1135 C181 px Val( 2p) 0.75162 -0.15788 +1136 C181 px Ryd( 4p) 0.00217 0.73443 +1137 C181 px Ryd( 3p) 0.00048 0.25193 +1138 C181 py Val( 2p) 1.12936 -0.16671 +1139 C181 py Ryd( 4p) 0.00233 0.75009 +1140 C181 py Ryd( 3p) 0.00109 0.18972 +1141 C181 pz Val( 2p) 1.20205 -0.16401 +1142 C181 pz Ryd( 4p) 0.00214 0.79242 +1143 C181 pz Ryd( 3p) 0.00062 0.22473 + +1144 O182 s Cor( 1s) 1.99970 -18.53734 +1145 O182 s Val( 2s) 1.64667 -0.91851 +1146 O182 s Ryd( 3s) 0.00774 0.85317 +1147 O182 s Ryd( 4s) 0.00005 2.95936 +1148 O182 px Val( 2p) 1.38455 -0.33155 +1149 O182 px Ryd( 3p) 0.00619 0.60244 +1150 O182 px Ryd( 4p) 0.00012 1.71234 +1151 O182 py Val( 2p) 1.62990 -0.33469 +1152 O182 py Ryd( 3p) 0.00511 0.59053 +1153 O182 py Ryd( 4p) 0.00027 1.67115 +1154 O182 pz Val( 2p) 1.86921 -0.31225 +1155 O182 pz Ryd( 3p) 0.00915 0.36590 +1156 O182 pz Ryd( 4p) 0.00041 1.56393 + +1157 C183 s Cor( 1s) 1.99880 -9.86196 +1158 C183 s Val( 2s) 1.10430 -0.34213 +1159 C183 s Ryd( 4s) 0.00195 1.35346 +1160 C183 s Ryd( 3s) 0.00021 0.67135 +1161 C183 px Val( 2p) 1.06608 -0.17239 +1162 C183 px Ryd( 4p) 0.00112 0.76370 +1163 C183 px Ryd( 3p) 0.00060 0.24223 +1164 C183 py Val( 2p) 0.94138 -0.15731 +1165 C183 py Ryd( 4p) 0.00260 0.66062 +1166 C183 py Ryd( 3p) 0.00055 0.20456 +1167 C183 pz Val( 2p) 1.22519 -0.16295 +1168 C183 pz Ryd( 4p) 0.00150 0.71346 +1169 C183 pz Ryd( 3p) 0.00078 0.19363 + +1170 H184 s Val( 1s) 0.75944 0.00728 +1171 H184 s Ryd( 2s) 0.00118 0.89743 + +1172 H185 s Val( 1s) 0.79625 -0.00495 +1173 H185 s Ryd( 2s) 0.00348 1.06853 + +1174 H186 s Val( 1s) 0.80082 -0.01330 +1175 H186 s Ryd( 2s) 0.00247 0.80349 + +1176 H187 s Val( 1s) 0.78889 -0.03338 +1177 H187 s Ryd( 2s) 0.00260 0.81311 + +1178 H188 s Val( 1s) 0.78038 -0.03072 +1179 H188 s Ryd( 2s) 0.00268 0.93836 + +1180 H189 s Val( 1s) 0.77585 -0.03345 +1181 H189 s Ryd( 2s) 0.00252 0.86830 + +1182 H190 s Val( 1s) 0.78898 -0.03677 +1183 H190 s Ryd( 2s) 0.00239 0.79871 + +1184 H191 s Val( 1s) 0.79045 -0.02933 +1185 H191 s Ryd( 2s) 0.00252 0.76547 + +1186 H192 s Val( 1s) 0.76970 -0.02235 +1187 H192 s Ryd( 2s) 0.00141 0.82232 + +1188 H193 s Val( 1s) 0.80542 -0.03997 +1189 H193 s Ryd( 2s) 0.00298 0.80733 + + 1 low occupancy (<1.9990e) core orbital found on C 1 + 1 low occupancy (<1.9990e) core orbital found on C 3 + 1 low occupancy (<1.9990e) core orbital found on C 4 + 1 low occupancy (<1.9990e) core orbital found on C 6 + 1 low occupancy (<1.9990e) core orbital found on Li 17 + 1 low occupancy (<1.9990e) core orbital found on C 20 + 1 low occupancy (<1.9990e) core orbital found on C 21 + 1 low occupancy (<1.9990e) core orbital found on C 22 + 1 low occupancy (<1.9990e) core orbital found on C 23 + 1 low occupancy (<1.9990e) core orbital found on C 34 + 1 low occupancy (<1.9990e) core orbital found on C 36 + 1 low occupancy (<1.9990e) core orbital found on C 37 + 1 low occupancy (<1.9990e) core orbital found on C 39 + 1 low occupancy (<1.9990e) core orbital found on C 50 + 1 low occupancy (<1.9990e) core orbital found on C 52 + 1 low occupancy (<1.9990e) core orbital found on C 53 + 1 low occupancy (<1.9990e) core orbital found on C 55 + 1 low occupancy (<1.9990e) core orbital found on C 66 + 1 low occupancy (<1.9990e) core orbital found on C 68 + 1 low occupancy (<1.9990e) core orbital found on C 69 + 1 low occupancy (<1.9990e) core orbital found on C 71 + 1 low occupancy (<1.9990e) core orbital found on C 82 + 1 low occupancy (<1.9990e) core orbital found on C 84 + 1 low occupancy (<1.9990e) core orbital found on C 85 + 1 low occupancy (<1.9990e) core orbital found on C 87 + 1 low occupancy (<1.9990e) core orbital found on C 98 + 1 low occupancy (<1.9990e) core orbital found on C100 + 1 low occupancy (<1.9990e) core orbital found on C101 + 1 low occupancy (<1.9990e) core orbital found on C103 + 1 low occupancy (<1.9990e) core orbital found on C114 + 1 low occupancy (<1.9990e) core orbital found on C116 + 1 low occupancy (<1.9990e) core orbital found on C117 + 1 low occupancy (<1.9990e) core orbital found on C119 + 1 low occupancy (<1.9990e) core orbital found on C130 + 1 low occupancy (<1.9990e) core orbital found on C132 + 1 low occupancy (<1.9990e) core orbital found on C133 + 1 low occupancy (<1.9990e) core orbital found on C135 + 1 low occupancy (<1.9990e) core orbital found on C146 + 1 low occupancy (<1.9990e) core orbital found on C148 + 1 low occupancy (<1.9990e) core orbital found on C149 + 1 low occupancy (<1.9990e) core orbital found on C151 + 1 low occupancy (<1.9990e) core orbital found on C162 + 1 low occupancy (<1.9990e) core orbital found on C164 + 1 low occupancy (<1.9990e) core orbital found on C165 + 1 low occupancy (<1.9990e) core orbital found on C167 + 1 low occupancy (<1.9990e) core orbital found on C178 + 1 low occupancy (<1.9990e) core orbital found on C180 + 1 low occupancy (<1.9990e) core orbital found on C181 + 1 low occupancy (<1.9990e) core orbital found on C183 + + Population inversion found on atom C 3 + Population inversion found on atom C 4 + Population inversion found on atom C 6 + Population inversion found on atom Li 17 + Population inversion found on atom C 20 + Population inversion found on atom C 21 + Population inversion found on atom C 22 + Population inversion found on atom C 23 + Population inversion found on atom C 34 + Population inversion found on atom C 36 + Population inversion found on atom C 37 + Population inversion found on atom C 39 + Population inversion found on atom C 50 + Population inversion found on atom C 52 + Population inversion found on atom C 53 + Population inversion found on atom C 55 + Population inversion found on atom C 66 + Population inversion found on atom C 68 + Population inversion found on atom C 71 + Population inversion found on atom C 82 + Population inversion found on atom C 84 + Population inversion found on atom C 85 + Population inversion found on atom C 87 + Population inversion found on atom C 98 + Population inversion found on atom C100 + Population inversion found on atom C101 + Population inversion found on atom C103 + Population inversion found on atom C114 + Population inversion found on atom C116 + Population inversion found on atom C117 + Population inversion found on atom C119 + Population inversion found on atom C130 + Population inversion found on atom C132 + Population inversion found on atom C133 + Population inversion found on atom C135 + Population inversion found on atom C146 + Population inversion found on atom C148 + Population inversion found on atom C149 + Population inversion found on atom C151 + Population inversion found on atom C162 + Population inversion found on atom C164 + Population inversion found on atom C165 + Population inversion found on atom C167 + Population inversion found on atom C178 + Population inversion found on atom C180 + Population inversion found on atom C181 + Population inversion found on atom C183 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + C 1 -0.33917 1.99856 4.32680 0.01380 6.33917 + O 2 -0.61040 1.99969 6.58008 0.03063 8.61040 + C 3 -0.15912 1.99845 4.13784 0.02283 6.15912 + C 4 -0.17751 1.99842 4.16068 0.01841 6.17751 + O 5 -0.61817 1.99969 6.58514 0.03334 8.61817 + C 6 -0.33570 1.99856 4.32293 0.01421 6.33570 + H 7 0.24671 0.00000 0.75104 0.00225 0.75329 + H 8 0.19942 0.00000 0.79774 0.00284 0.80058 + H 9 0.19325 0.00000 0.80388 0.00287 0.80675 + H 10 0.23620 0.00000 0.76152 0.00228 0.76380 + H 11 0.23982 0.00000 0.75718 0.00300 0.76018 + H 12 0.21985 0.00000 0.77783 0.00232 0.78015 + H 13 0.23050 0.00000 0.76695 0.00255 0.76950 + H 14 0.20444 0.00000 0.79190 0.00366 0.79556 + H 15 0.23179 0.00000 0.76667 0.00154 0.76821 + H 16 0.20491 0.00000 0.79230 0.00279 0.79509 + Li 17 0.85965 1.99863 0.00052 0.14119 2.14035 + O 18 -0.59655 1.99967 6.56632 0.03056 8.59655 + O 19 -0.59561 1.99967 6.56366 0.03228 8.59561 + C 20 -0.14789 1.99848 4.13726 0.01214 6.14789 + C 21 -0.13859 1.99854 4.12505 0.01500 6.13859 + C 22 -0.32712 1.99865 4.31783 0.01063 6.32712 + C 23 -0.33359 1.99864 4.32264 0.01231 6.33359 + H 24 0.21602 0.00000 0.78153 0.00245 0.78398 + H 25 0.22383 0.00000 0.77373 0.00244 0.77617 + H 26 0.21230 0.00000 0.78574 0.00196 0.78770 + H 27 0.22759 0.00000 0.77007 0.00234 0.77241 + H 28 0.25070 0.00000 0.74677 0.00253 0.74930 + H 29 0.20098 0.00000 0.79676 0.00226 0.79902 + H 30 0.18631 0.00000 0.81126 0.00243 0.81369 + H 31 0.24945 0.00000 0.74774 0.00282 0.75055 + H 32 0.19709 0.00000 0.80081 0.00210 0.80291 + H 33 0.20274 0.00000 0.79513 0.00213 0.79726 + C 34 -0.34831 1.99872 4.34007 0.00951 6.34831 + O 35 -0.56307 1.99968 6.52975 0.03363 8.56307 + C 36 -0.14572 1.99860 4.13661 0.01052 6.14572 + C 37 -0.14310 1.99857 4.13320 0.01133 6.14310 + O 38 -0.55866 1.99969 6.52966 0.02931 8.55866 + C 39 -0.35720 1.99871 4.34867 0.00982 6.35720 + H 40 0.22695 0.00000 0.77199 0.00106 0.77305 + H 41 0.21983 0.00000 0.77744 0.00272 0.78017 + H 42 0.19630 0.00000 0.80139 0.00231 0.80370 + H 43 0.20977 0.00000 0.78778 0.00246 0.79023 + H 44 0.22298 0.00000 0.77457 0.00245 0.77702 + H 45 0.20875 0.00000 0.78870 0.00255 0.79125 + H 46 0.21081 0.00000 0.78670 0.00249 0.78919 + H 47 0.19586 0.00000 0.80182 0.00232 0.80414 + H 48 0.24708 0.00000 0.75102 0.00190 0.75292 + H 49 0.20067 0.00000 0.79680 0.00253 0.79933 + C 50 -0.34288 1.99872 4.33544 0.00872 6.34288 + O 51 -0.55793 1.99968 6.52811 0.03013 8.55793 + C 52 -0.16806 1.99854 4.15754 0.01198 6.16806 + C 53 -0.15609 1.99858 4.14346 0.01405 6.15609 + O 54 -0.56464 1.99969 6.53051 0.03443 8.56464 + C 55 -0.34695 1.99869 4.33944 0.00882 6.34695 + H 56 0.22555 0.00000 0.77314 0.00131 0.77445 + H 57 0.20417 0.00000 0.79335 0.00247 0.79583 + H 58 0.20600 0.00000 0.79157 0.00243 0.79400 + H 59 0.20825 0.00000 0.78953 0.00222 0.79175 + H 60 0.22409 0.00000 0.77294 0.00298 0.77591 + H 61 0.25415 0.00000 0.74445 0.00141 0.74585 + H 62 0.20977 0.00000 0.78811 0.00212 0.79023 + H 63 0.18976 0.00000 0.80822 0.00202 0.81024 + H 64 0.24647 0.00000 0.75128 0.00225 0.75353 + H 65 0.19930 0.00000 0.79841 0.00230 0.80070 + C 66 -0.33605 1.99862 4.32672 0.01071 6.33605 + O 67 -0.59395 1.99968 6.56340 0.03087 8.59395 + C 68 -0.15985 1.99847 4.14325 0.01814 6.15985 + C 69 -0.18024 1.99842 4.16130 0.02053 6.18024 + O 70 -0.60646 1.99968 6.57355 0.03323 8.60646 + C 71 -0.32742 1.99860 4.31779 0.01103 6.32742 + H 72 0.22909 0.00000 0.76953 0.00138 0.77091 + H 73 0.19347 0.00000 0.80421 0.00231 0.80653 + H 74 0.21872 0.00000 0.77884 0.00245 0.78128 + H 75 0.22030 0.00000 0.77787 0.00183 0.77970 + H 76 0.23518 0.00000 0.76316 0.00166 0.76482 + H 77 0.25185 0.00000 0.74635 0.00180 0.74815 + H 78 0.23523 0.00000 0.76200 0.00277 0.76477 + H 79 0.18666 0.00000 0.81085 0.00248 0.81334 + H 80 0.22737 0.00000 0.77113 0.00150 0.77263 + H 81 0.22050 0.00000 0.77735 0.00215 0.77950 + C 82 -0.35902 1.99866 4.34991 0.01045 6.35902 + O 83 -0.56138 1.99970 6.53469 0.02700 8.56138 + C 84 -0.14552 1.99858 4.13547 0.01147 6.14552 + C 85 -0.14903 1.99863 4.13871 0.01170 6.14903 + O 86 -0.55491 1.99970 6.53108 0.02413 8.55491 + C 87 -0.34930 1.99870 4.34025 0.01035 6.34930 + H 88 0.22826 0.00000 0.76924 0.00250 0.77174 + H 89 0.21789 0.00000 0.77903 0.00308 0.78211 + H 90 0.19075 0.00000 0.80676 0.00249 0.80925 + H 91 0.20898 0.00000 0.78835 0.00267 0.79102 + H 92 0.21343 0.00000 0.78370 0.00287 0.78657 + H 93 0.21715 0.00000 0.78024 0.00262 0.78285 + H 94 0.20794 0.00000 0.78952 0.00254 0.79206 + H 95 0.19695 0.00000 0.80047 0.00259 0.80305 + H 96 0.24290 0.00000 0.75459 0.00251 0.75710 + H 97 0.18482 0.00000 0.81276 0.00242 0.81518 + C 98 -0.33943 1.99873 4.33153 0.00916 6.33943 + O 99 -0.55659 1.99969 6.53215 0.02475 8.55659 + C100 -0.16437 1.99857 4.15249 0.01332 6.16437 + C101 -0.14503 1.99862 4.13465 0.01176 6.14503 + O102 -0.56155 1.99970 6.52756 0.03429 8.56155 + C103 -0.34131 1.99875 4.33304 0.00952 6.34131 + H104 0.22339 0.00000 0.77544 0.00118 0.77661 + H105 0.20483 0.00000 0.79261 0.00255 0.79517 + H106 0.19376 0.00000 0.80353 0.00271 0.80624 + H107 0.23395 0.00000 0.76204 0.00401 0.76605 + H108 0.20784 0.00000 0.78980 0.00237 0.79216 + H109 0.20960 0.00000 0.78810 0.00230 0.79040 + H110 0.21945 0.00000 0.77799 0.00256 0.78055 + H111 0.19192 0.00000 0.80543 0.00265 0.80808 + H112 0.23089 0.00000 0.76762 0.00149 0.76911 + H113 0.20493 0.00000 0.79261 0.00246 0.79507 + C114 -0.32963 1.99874 4.32011 0.01079 6.32963 + O115 -0.56949 1.99968 6.53725 0.03256 8.56949 + C116 -0.14460 1.99861 4.13471 0.01128 6.14460 + C117 -0.15244 1.99856 4.14172 0.01216 6.15244 + O118 -0.55482 1.99969 6.53052 0.02461 8.55482 + C119 -0.34848 1.99864 4.33824 0.01161 6.34848 + H120 0.22802 0.00000 0.77031 0.00167 0.77198 + H121 0.20471 0.00000 0.79312 0.00217 0.79529 + H122 0.19704 0.00000 0.80061 0.00235 0.80296 + H123 0.20744 0.00000 0.78998 0.00257 0.79256 + H124 0.22332 0.00000 0.77429 0.00240 0.77668 + H125 0.22060 0.00000 0.77696 0.00244 0.77940 + H126 0.20734 0.00000 0.79003 0.00263 0.79266 + H127 0.18871 0.00000 0.80873 0.00256 0.81129 + H128 0.22907 0.00000 0.76786 0.00307 0.77093 + H129 0.20741 0.00000 0.78984 0.00275 0.79259 + C130 -0.33856 1.99871 4.33109 0.00876 6.33856 + O131 -0.56400 1.99970 6.52704 0.03726 8.56400 + C132 -0.16575 1.99856 4.15652 0.01067 6.16575 + C133 -0.17422 1.99853 4.15907 0.01662 6.17422 + O134 -0.56032 1.99967 6.53109 0.02955 8.56032 + C135 -0.34260 1.99871 4.33485 0.00904 6.34260 + H136 0.22585 0.00000 0.77289 0.00126 0.77415 + H137 0.20169 0.00000 0.79588 0.00242 0.79831 + H138 0.20529 0.00000 0.79241 0.00230 0.79471 + H139 0.20836 0.00000 0.78925 0.00239 0.79164 + H140 0.21329 0.00000 0.78448 0.00223 0.78671 + H141 0.25353 0.00000 0.74506 0.00141 0.74647 + H142 0.23374 0.00000 0.76378 0.00248 0.76626 + H143 0.19306 0.00000 0.80443 0.00251 0.80694 + H144 0.23582 0.00000 0.76327 0.00091 0.76418 + H145 0.20196 0.00000 0.79542 0.00263 0.79804 + C146 -0.34069 1.99868 4.33258 0.00943 6.34069 + O147 -0.56522 1.99967 6.53614 0.02941 8.56522 + C148 -0.17228 1.99853 4.15607 0.01768 6.17228 + C149 -0.17503 1.99857 4.16446 0.01200 6.17503 + O150 -0.55505 1.99969 6.53013 0.02524 8.55505 + C151 -0.34264 1.99873 4.33434 0.00957 6.34264 + H152 0.22696 0.00000 0.77206 0.00098 0.77304 + H153 0.19604 0.00000 0.80106 0.00290 0.80396 + H154 0.20515 0.00000 0.79224 0.00261 0.79485 + H155 0.23964 0.00000 0.75769 0.00267 0.76036 + H156 0.24370 0.00000 0.75421 0.00209 0.75630 + H157 0.21110 0.00000 0.78604 0.00286 0.78890 + H158 0.21204 0.00000 0.78553 0.00243 0.78796 + H159 0.19975 0.00000 0.79753 0.00272 0.80025 + H160 0.23470 0.00000 0.76434 0.00096 0.76530 + H161 0.18835 0.00000 0.80864 0.00301 0.81165 + C162 -0.34324 1.99876 4.33501 0.00946 6.34324 + O163 -0.55184 1.99967 6.52813 0.02403 8.55184 + C164 -0.16086 1.99859 4.14507 0.01720 6.16086 + C165 -0.15907 1.99864 4.14774 0.01269 6.15907 + O166 -0.56319 1.99968 6.53291 0.03061 8.56319 + C167 -0.33840 1.99877 4.33050 0.00913 6.33840 + H168 0.23866 0.00000 0.76038 0.00096 0.76134 + H169 0.19808 0.00000 0.79932 0.00260 0.80192 + H170 0.19728 0.00000 0.80033 0.00239 0.80272 + H171 0.20205 0.00000 0.79553 0.00242 0.79795 + H172 0.24698 0.00000 0.75001 0.00302 0.75302 + H173 0.21416 0.00000 0.78337 0.00247 0.78584 + H174 0.20398 0.00000 0.79382 0.00220 0.79602 + H175 0.20475 0.00000 0.79278 0.00247 0.79525 + H176 0.22650 0.00000 0.77242 0.00108 0.77350 + H177 0.20141 0.00000 0.79609 0.00250 0.79859 + C178 -0.34339 1.99875 4.33321 0.01143 6.34339 + O179 -0.56344 1.99969 6.53770 0.02605 8.56344 + C180 -0.14955 1.99862 4.13896 0.01197 6.14955 + C181 -0.14878 1.99865 4.13785 0.01228 6.14878 + O182 -0.55906 1.99970 6.53032 0.02904 8.55906 + C183 -0.34506 1.99880 4.33695 0.00931 6.34506 + H184 0.23937 0.00000 0.75944 0.00118 0.76063 + H185 0.20027 0.00000 0.79625 0.00348 0.79973 + H186 0.19671 0.00000 0.80082 0.00247 0.80329 + H187 0.20850 0.00000 0.78889 0.00260 0.79150 + H188 0.21693 0.00000 0.78038 0.00268 0.78307 + H189 0.22164 0.00000 0.77585 0.00252 0.77836 + H190 0.20863 0.00000 0.78898 0.00239 0.79137 + H191 0.20703 0.00000 0.79045 0.00252 0.79297 + H192 0.22889 0.00000 0.76970 0.00141 0.77111 + H193 0.19160 0.00000 0.80542 0.00298 0.80840 + ==================================================================== + * Total * 1.00000 145.92502 454.35211 1.72287 602.00000 + + Natural Population + -------------------------------------------------------- + Core 145.92502 ( 99.9486% of 146) + Valence 454.35211 ( 99.6386% of 456) + Natural Minimal Basis 600.27714 ( 99.7138% of 602) + Natural Rydberg Basis 1.72287 ( 0.2862% of 602) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 1.09)2p( 3.23)3p( 0.01) + O 2 [core]2s( 1.63)2p( 4.95)3p( 0.02) + C 3 [core]2s( 1.04)2p( 3.10)3p( 0.01)4p( 0.01) + C 4 [core]2s( 1.05)2p( 3.12)3p( 0.01)4p( 0.01) + O 5 [core]2s( 1.63)2p( 4.95)3s( 0.01)3p( 0.03) + C 6 [core]2s( 1.10)2p( 3.23)3p( 0.01) + H 7 1s( 0.75) + H 8 1s( 0.80) + H 9 1s( 0.80) + H 10 1s( 0.76) + H 11 1s( 0.76) + H 12 1s( 0.78) + H 13 1s( 0.77) + H 14 1s( 0.79) + H 15 1s( 0.77) + H 16 1s( 0.79) + Li 17 [core]3s( 0.12)3p( 0.01)4p( 0.01) + O 18 [core]2s( 1.64)2p( 4.93)3s( 0.01)3p( 0.02) + O 19 [core]2s( 1.63)2p( 4.93)3s( 0.01)3p( 0.02) + C 20 [core]2s( 1.04)2p( 3.09)4p( 0.01) + C 21 [core]2s( 1.05)2p( 3.08)4p( 0.01) + C 22 [core]2s( 1.10)2p( 3.22)4p( 0.01) + C 23 [core]2s( 1.10)2p( 3.22)4p( 0.01) + H 24 1s( 0.78) + H 25 1s( 0.77) + H 26 1s( 0.79) + H 27 1s( 0.77) + H 28 1s( 0.75) + H 29 1s( 0.80) + H 30 1s( 0.81) + H 31 1s( 0.75) + H 32 1s( 0.80) + H 33 1s( 0.80) + C 34 [core]2s( 1.10)2p( 3.24)4p( 0.01) + O 35 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.03) + C 36 [core]2s( 1.05)2p( 3.09)4p( 0.01) + C 37 [core]2s( 1.05)2p( 3.09)4p( 0.01) + O 38 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.02) + C 39 [core]2s( 1.10)2p( 3.24)4p( 0.01) + H 40 1s( 0.77) + H 41 1s( 0.78) + H 42 1s( 0.80) + H 43 1s( 0.79) + H 44 1s( 0.77) + H 45 1s( 0.79) + H 46 1s( 0.79) + H 47 1s( 0.80) + H 48 1s( 0.75) + H 49 1s( 0.80) + C 50 [core]2s( 1.10)2p( 3.23) + O 51 [core]2s( 1.64)2p( 4.88)3s( 0.01)3p( 0.02) + C 52 [core]2s( 1.05)2p( 3.10)4p( 0.01) + C 53 [core]2s( 1.04)2p( 3.10)4p( 0.01) + O 54 [core]2s( 1.63)2p( 4.90)3s( 0.01)3p( 0.03) + C 55 [core]2s( 1.10)2p( 3.24)4p( 0.01) + H 56 1s( 0.77) + H 57 1s( 0.79) + H 58 1s( 0.79) + H 59 1s( 0.79) + H 60 1s( 0.77) + H 61 1s( 0.74) + H 62 1s( 0.79) + H 63 1s( 0.81) + H 64 1s( 0.75) + H 65 1s( 0.80) + C 66 [core]2s( 1.10)2p( 3.23)4p( 0.01) + O 67 [core]2s( 1.63)2p( 4.93)3s( 0.01)3p( 0.02) + C 68 [core]2s( 1.04)2p( 3.10)4p( 0.01) + C 69 [core]2s( 1.04)2p( 3.12)3p( 0.01) + O 70 [core]2s( 1.63)2p( 4.95)3s( 0.01)3p( 0.03) + C 71 [core]2s( 1.10)2p( 3.22) + H 72 1s( 0.77) + H 73 1s( 0.80) + H 74 1s( 0.78) + H 75 1s( 0.78) + H 76 1s( 0.76) + H 77 1s( 0.75) + H 78 1s( 0.76) + H 79 1s( 0.81) + H 80 1s( 0.77) + H 81 1s( 0.78) + C 82 [core]2s( 1.10)2p( 3.25)4p( 0.01) + O 83 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.02) + C 84 [core]2s( 1.05)2p( 3.09)4p( 0.01) + C 85 [core]2s( 1.05)2p( 3.09)4p( 0.01) + O 86 [core]2s( 1.65)2p( 4.88)3s( 0.01)3p( 0.02) + C 87 [core]2s( 1.10)2p( 3.24)4p( 0.01) + H 88 1s( 0.77) + H 89 1s( 0.78) + H 90 1s( 0.81) + H 91 1s( 0.79) + H 92 1s( 0.78) + H 93 1s( 0.78) + H 94 1s( 0.79) + H 95 1s( 0.80) + H 96 1s( 0.75) + H 97 1s( 0.81) + C 98 [core]2s( 1.10)2p( 3.23)4p( 0.01) + O 99 [core]2s( 1.65)2p( 4.89)3s( 0.01)3p( 0.02) + C100 [core]2s( 1.05)2p( 3.10)4p( 0.01) + C101 [core]2s( 1.05)2p( 3.08)4p( 0.01) + O102 [core]2s( 1.64)2p( 4.88)3s( 0.01)3p( 0.03) + C103 [core]2s( 1.10)2p( 3.23)4p( 0.01) + H104 1s( 0.78) + H105 1s( 0.79) + H106 1s( 0.80) + H107 1s( 0.76) + H108 1s( 0.79) + H109 1s( 0.79) + H110 1s( 0.78) + H111 1s( 0.81) + H112 1s( 0.77) + H113 1s( 0.79) + C114 [core]2s( 1.10)2p( 3.22)4p( 0.01) + O115 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.02) + C116 [core]2s( 1.05)2p( 3.08)4p( 0.01) + C117 [core]2s( 1.05)2p( 3.09)4p( 0.01) + O118 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.02) + C119 [core]2s( 1.10)2p( 3.24)4p( 0.01) + H120 1s( 0.77) + H121 1s( 0.79) + H122 1s( 0.80) + H123 1s( 0.79) + H124 1s( 0.77) + H125 1s( 0.78) + H126 1s( 0.79) + H127 1s( 0.81) + H128 1s( 0.77) + H129 1s( 0.79) + C130 [core]2s( 1.10)2p( 3.23) + O131 [core]2s( 1.65)2p( 4.88)3s( 0.01)3p( 0.03) + C132 [core]2s( 1.05)2p( 3.10)4p( 0.01) + C133 [core]2s( 1.05)2p( 3.11)4p( 0.01) + O134 [core]2s( 1.64)2p( 4.90)3s( 0.01)3p( 0.02) + C135 [core]2s( 1.10)2p( 3.23)4p( 0.01) + H136 1s( 0.77) + H137 1s( 0.80) + H138 1s( 0.79) + H139 1s( 0.79) + H140 1s( 0.78) + H141 1s( 0.75) + H142 1s( 0.76) + H143 1s( 0.80) + H144 1s( 0.76) + H145 1s( 0.80) + C146 [core]2s( 1.10)2p( 3.23)4p( 0.01) + O147 [core]2s( 1.64)2p( 4.90)3s( 0.01)3p( 0.02) + C148 [core]2s( 1.04)2p( 3.11)3p( 0.01)4p( 0.01) + C149 [core]2s( 1.05)2p( 3.11)4p( 0.01) + O150 [core]2s( 1.65)2p( 4.88)3s( 0.01)3p( 0.02) + C151 [core]2s( 1.10)2p( 3.23)4p( 0.01) + H152 1s( 0.77) + H153 1s( 0.80) + H154 1s( 0.79) + H155 1s( 0.76) + H156 1s( 0.75) + H157 1s( 0.79) + H158 1s( 0.79) + H159 1s( 0.80) + H160 1s( 0.76) + H161 1s( 0.81) + C162 [core]2s( 1.11)2p( 3.23)4p( 0.01) + O163 [core]2s( 1.63)2p( 4.90)3s( 0.01)3p( 0.02) + C164 [core]2s( 1.05)2p( 3.10)4p( 0.01) + C165 [core]2s( 1.06)2p( 3.09)4p( 0.01) + O166 [core]2s( 1.64)2p( 4.89)3s( 0.01)3p( 0.02) + C167 [core]2s( 1.11)2p( 3.23)4p( 0.01) + H168 1s( 0.76) + H169 1s( 0.80) + H170 1s( 0.80) + H171 1s( 0.80) + H172 1s( 0.75) + H173 1s( 0.78) + H174 1s( 0.79) + H175 1s( 0.79) + H176 1s( 0.77) + H177 1s( 0.80) + C178 [core]2s( 1.10)2p( 3.23)4p( 0.01) + O179 [core]2s( 1.65)2p( 4.89)3s( 0.01)3p( 0.02) + C180 [core]2s( 1.05)2p( 3.09)4p( 0.01) + C181 [core]2s( 1.05)2p( 3.08)4p( 0.01) + O182 [core]2s( 1.65)2p( 4.88)3s( 0.01)3p( 0.02) + C183 [core]2s( 1.10)2p( 3.23)4p( 0.01) + H184 1s( 0.76) + H185 1s( 0.80) + H186 1s( 0.80) + H187 1s( 0.79) + H188 1s( 0.78) + H189 1s( 0.78) + H190 1s( 0.79) + H191 1s( 0.79) + H192 1s( 0.77) + H193 1s( 0.81) + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 1.90 595.84185 6.15815 73 181 0 47 2 2 0.04 + 2(2) 1.90 595.84185 6.15815 73 181 0 47 2 2 0.04 + 3(1) 1.80 596.38519 5.61481 73 180 0 48 0 1 0.04 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + 1 low occupancy (<1.9990e) core orbital found on C 1 + 1 low occupancy (<1.9990e) core orbital found on C 3 + 1 low occupancy (<1.9990e) core orbital found on C 4 + 1 low occupancy (<1.9990e) core orbital found on C 6 + 1 low occupancy (<1.9990e) core orbital found on Li17 + 1 low occupancy (<1.9990e) core orbital found on C20 + 1 low occupancy (<1.9990e) core orbital found on C21 + 1 low occupancy (<1.9990e) core orbital found on C22 + 1 low occupancy (<1.9990e) core orbital found on C23 + 1 low occupancy (<1.9990e) core orbital found on C34 + 1 low occupancy (<1.9990e) core orbital found on C36 + 1 low occupancy (<1.9990e) core orbital found on C37 + 1 low occupancy (<1.9990e) core orbital found on C39 + 1 low occupancy (<1.9990e) core orbital found on C50 + 1 low occupancy (<1.9990e) core orbital found on C52 + 1 low occupancy (<1.9990e) core orbital found on C53 + 1 low occupancy (<1.9990e) core orbital found on C55 + 1 low occupancy (<1.9990e) core orbital found on C66 + 1 low occupancy (<1.9990e) core orbital found on C68 + 1 low occupancy (<1.9990e) core orbital found on C69 + 1 low occupancy (<1.9990e) core orbital found on C71 + 1 low occupancy (<1.9990e) core orbital found on C82 + 1 low occupancy (<1.9990e) core orbital found on C84 + 1 low occupancy (<1.9990e) core orbital found on C85 + 1 low occupancy (<1.9990e) core orbital found on C87 + 1 low occupancy (<1.9990e) core orbital found on C98 + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + 1 low occupancy (<1.9990e) core orbital found on C** + + -------------------------------------------------------- + Core 145.92504 ( 99.949% of 146) + Valence Lewis 450.46015 ( 98.785% of 456) + ================== ============================ + Total Lewis 596.38519 ( 99.067% of 602) + ----------------------------------------------------- + Valence non-Lewis 4.34277 ( 0.721% of 602) + Rydberg non-Lewis 1.27204 ( 0.211% of 602) + ================== ============================ + Total non-Lewis 5.61481 ( 0.933% of 602) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + ------------------------------------------------------------------------------- + 1. (1.99234) BD ( 1) C 1- O 2 + ( 32.01%) 0.5658* C 1 s( 20.29%)p 3.93( 79.71%) + 0.0001 0.4494 -0.0276 0.0150 0.6164 + 0.0244 0.0147 0.1840 -0.0163 -0.0006 + -0.6174 -0.0248 -0.0216 + ( 67.99%) 0.8245* O 2 s( 28.05%)p 2.57( 71.95%) + -0.0001 0.5291 -0.0222 -0.0010 -0.5729 + 0.0168 0.0028 -0.1285 0.0232 -0.0073 + 0.6110 -0.0242 -0.0036 + 2. (1.98177) BD ( 1) C 1- H 7 + ( 62.68%) 0.7917* C 1 s( 26.28%)p 2.81( 73.72%) + -0.0001 -0.5126 0.0025 0.0022 0.0518 + 0.0037 -0.0001 0.8544 -0.0137 -0.0048 + -0.0663 0.0041 -0.0030 + ( 37.32%) 0.6109* H 7 s(100.00%) + -1.0000 -0.0051 + 3. (1.98892) BD ( 1) C 1- H 8 + ( 60.76%) 0.7795* C 1 s( 26.64%)p 2.75( 73.36%) + 0.0002 0.5161 0.0067 -0.0030 -0.7421 + -0.0108 0.0053 0.3337 -0.0110 -0.0000 + -0.2665 0.0110 -0.0022 + ( 39.24%) 0.6264* H 8 s(100.00%) + 1.0000 0.0071 + 4. (1.98751) BD ( 1) C 1- H 9 + ( 60.45%) 0.7775* C 1 s( 26.88%)p 2.72( 73.12%) + 0.0002 0.5184 0.0097 -0.0025 0.2550 + -0.0081 -0.0025 0.3525 -0.0046 -0.0065 + 0.7360 0.0060 0.0007 + ( 39.55%) 0.6289* H 9 s(100.00%) + 1.0000 0.0071 + 5. (1.99057) BD ( 1) O 2- C 3 + ( 67.87%) 0.8238* O 2 s( 28.60%)p 2.50( 71.40%) + -0.0000 0.5345 -0.0157 0.0004 0.1520 + -0.0160 0.0030 0.8174 -0.0257 -0.0049 + -0.1472 0.0146 -0.0039 + ( 32.13%) 0.5668* C 3 s( 19.81%)p 4.05( 80.19%) + 0.0001 0.4442 0.0237 0.0133 -0.1853 + 0.0043 -0.0111 -0.8518 -0.0280 -0.0290 + 0.1995 -0.0210 -0.0007 + 6. (1.98515) BD ( 1) C 3- C 4 + ( 49.28%) 0.7020* C 3 s( 28.09%)p 2.56( 71.91%) + 0.0003 0.5299 0.0059 0.0034 0.5643 + 0.0130 0.0008 0.2854 0.0121 0.0032 + 0.5647 0.0082 -0.0030 + ( 50.72%) 0.7122* C 4 s( 27.29%)p 2.66( 72.71%) + 0.0002 0.5222 0.0109 0.0038 -0.5863 + -0.0034 0.0013 -0.3012 -0.0027 0.0023 + -0.5410 -0.0036 0.0035 + 7. (1.97731) BD ( 1) C 3- H 10 + ( 62.57%) 0.7910* C 3 s( 26.61%)p 2.76( 73.39%) + 0.0001 0.5157 -0.0127 -0.0052 -0.7361 + 0.0118 0.0001 0.4365 0.0054 -0.0064 + 0.0312 -0.0187 -0.0052 + ( 37.43%) 0.6118* H 10 s(100.00%) + 1.0000 0.0073 + 8. (1.97166) BD ( 1) C 3- H 11 + ( 62.36%) 0.7897* C 3 s( 25.55%)p 2.91( 74.45%) + 0.0001 0.5054 -0.0036 -0.0040 0.3231 + -0.0220 -0.0057 0.0058 -0.0047 -0.0023 + -0.7996 0.0087 0.0065 + ( 37.64%) 0.6135* H 11 s(100.00%) + 1.0000 0.0061 + 9. (1.98925) BD ( 1) C 4- O 5 + ( 32.51%) 0.5701* C 4 s( 19.77%)p 4.06( 80.23%) + -0.0001 -0.4437 -0.0257 -0.0129 -0.7703 + -0.0039 -0.0283 0.4225 0.0166 0.0138 + 0.1706 0.0090 0.0074 + ( 67.49%) 0.8215* O 5 s( 27.02%)p 2.70( 72.98%) + 0.0000 -0.5194 0.0196 -0.0004 0.7124 + -0.0337 0.0001 -0.4237 0.0066 0.0055 + -0.2038 0.0013 0.0040 + 10. (1.97581) BD ( 1) C 4- H 12 + ( 61.71%) 0.7855* C 4 s( 26.53%)p 2.77( 73.47%) + 0.0002 0.5150 -0.0100 -0.0044 -0.2074 + -0.0027 0.0052 -0.1670 0.0096 0.0053 + 0.8146 -0.0039 -0.0037 + ( 38.29%) 0.6188* H 12 s(100.00%) + 1.0000 0.0078 + 11. (1.97552) BD ( 1) C 4- H 13 + ( 62.24%) 0.7889* C 4 s( 26.49%)p 2.78( 73.51%) + 0.0001 0.5145 -0.0113 -0.0049 0.1373 + -0.0145 0.0011 0.8377 -0.0021 -0.0043 + -0.1187 0.0067 0.0070 + ( 37.76%) 0.6145* H 13 s(100.00%) + 1.0000 0.0077 + 12. (1.99214) BD ( 1) O 5- C 6 + ( 68.32%) 0.8265* O 5 s( 28.42%)p 2.52( 71.58%) + -0.0001 0.5325 -0.0260 -0.0017 0.6818 + -0.0322 0.0021 0.3040 0.0058 -0.0073 + 0.3967 -0.0077 -0.0047 + ( 31.68%) 0.5629* C 6 s( 20.19%)p 3.95( 79.81%) + 0.0001 0.4482 0.0242 0.0196 -0.7381 + -0.0104 -0.0203 -0.3096 -0.0229 -0.0141 + -0.3940 -0.0217 -0.0212 + 13. (1.99017) BD ( 1) C 6- H 14 + ( 61.16%) 0.7820* C 6 s( 26.95%)p 2.71( 73.05%) + 0.0002 0.5190 -0.0075 -0.0031 0.1580 + 0.0130 0.0003 0.7775 -0.0009 -0.0045 + -0.3176 0.0050 -0.0010 + ( 38.84%) 0.6233* H 14 s(100.00%) + 1.0000 0.0085 + 14. (1.98208) BD ( 1) C 6- H 15 + ( 61.86%) 0.7865* C 6 s( 25.66%)p 2.90( 74.34%) + 0.0002 0.5065 0.0046 -0.0025 0.6389 + -0.0078 -0.0002 -0.5462 0.0052 0.0048 + -0.1918 0.0061 -0.0010 + ( 38.14%) 0.6176* H 15 s(100.00%) + 1.0000 0.0041 + 15. (1.98808) BD ( 1) C 6- H 16 + ( 61.06%) 0.7814* C 6 s( 27.28%)p 2.67( 72.72%) + 0.0002 0.5222 -0.0085 -0.0037 -0.1417 + 0.0168 0.0020 0.0231 -0.0007 -0.0009 + 0.8404 0.0034 -0.0063 + ( 38.94%) 0.6240* H 16 s(100.00%) + 1.0000 0.0072 + 16. (1.99061) BD ( 1) O 18- C 20 + ( 67.20%) 0.8197* O 18 s( 26.29%)p 2.80( 73.71%) + -0.0000 0.5124 -0.0186 0.0013 -0.6311 + 0.0232 0.0043 -0.5451 0.0251 -0.0003 + 0.2010 0.0078 -0.0053 + ( 32.80%) 0.5727* C 20 s( 20.13%)p 3.97( 79.87%) + 0.0001 0.4476 0.0300 0.0029 0.6301 + 0.0218 0.0050 0.6082 0.0127 0.0007 + -0.1759 -0.0129 0.0008 + 17. (1.99168) BD ( 1) O 18- C 23 + ( 68.39%) 0.8270* O 18 s( 27.92%)p 2.58( 72.08%) + -0.0001 0.5278 -0.0251 -0.0013 0.0633 + -0.0127 0.0057 0.6300 -0.0292 0.0001 + 0.5647 -0.0035 -0.0075 + ( 31.61%) 0.5622* C 23 s( 20.17%)p 3.96( 79.83%) + 0.0002 0.4481 0.0287 0.0103 -0.1149 + 0.0134 0.0046 -0.6755 -0.0244 -0.0059 + -0.5715 -0.0367 0.0003 + 18. (1.99039) BD ( 1) O 19- C 21 + ( 67.53%) 0.8217* O 19 s( 26.91%)p 2.72( 73.09%) + -0.0000 0.5183 -0.0204 0.0004 0.3084 + -0.0121 -0.0019 -0.3501 -0.0017 0.0058 + 0.7156 -0.0320 -0.0020 + ( 32.47%) 0.5699* C 21 s( 19.89%)p 4.03( 80.11%) + 0.0001 0.4452 0.0269 0.0061 -0.3124 + -0.0121 -0.0038 0.3185 0.0208 -0.0031 + -0.7753 -0.0198 -0.0011 + 19. (1.99226) BD ( 1) O 19- C 22 + ( 67.89%) 0.8239* O 19 s( 27.53%)p 2.63( 72.47%) + -0.0001 0.5239 -0.0290 -0.0010 -0.0559 + 0.0082 -0.0018 -0.5667 0.0021 0.0088 + -0.6319 0.0320 -0.0020 + ( 32.11%) 0.5667* C 22 s( 20.53%)p 3.87( 79.47%) + 0.0002 0.4519 0.0316 0.0063 0.0901 + -0.0072 -0.0032 0.5610 0.0376 -0.0064 + 0.6857 0.0151 -0.0005 + 20. (1.98270) BD ( 1) C 20- C 21 + ( 50.06%) 0.7075* C 20 s( 27.38%)p 2.65( 72.62%) + 0.0003 0.5230 0.0141 0.0016 0.0730 + -0.0000 -0.0069 -0.6268 -0.0035 0.0007 + -0.5726 0.0005 0.0106 + ( 49.94%) 0.7067* C 21 s( 27.27%)p 2.67( 72.73%) + 0.0004 0.5220 0.0161 -0.0014 -0.0834 + -0.0011 -0.0053 0.6138 0.0006 -0.0112 + 0.5860 0.0033 -0.0038 + 21. (1.97784) BD ( 1) C 20- H 24 + ( 61.48%) 0.7841* C 20 s( 26.60%)p 2.76( 73.40%) + 0.0001 0.5156 -0.0116 -0.0030 -0.7596 + 0.0052 -0.0002 0.3922 -0.0056 -0.0008 + -0.0553 0.0064 0.0074 + ( 38.52%) 0.6207* H 24 s(100.00%) + 1.0000 0.0078 + 22. (1.98028) BD ( 1) C 20- H 25 + ( 62.01%) 0.7874* C 20 s( 26.00%)p 2.85( 74.00%) + 0.0001 0.5097 -0.0147 -0.0001 0.1395 + -0.0090 -0.0050 -0.2878 -0.0011 0.0065 + 0.7984 -0.0073 0.0117 + ( 37.99%) 0.6164* H 25 s(100.00%) + 1.0000 0.0085 + 23. (1.97971) BD ( 1) C 21- H 26 + ( 61.28%) 0.7828* C 21 s( 25.83%)p 2.87( 74.17%) + -0.0001 -0.5080 0.0144 -0.0006 0.4771 + -0.0142 0.0072 0.6881 -0.0004 0.0097 + -0.2005 -0.0048 0.0053 + ( 38.72%) 0.6223* H 26 s(100.00%) + -1.0000 -0.0070 + 24. (1.97658) BD ( 1) C 21- H 27 + ( 62.01%) 0.7875* C 21 s( 27.10%)p 2.69( 72.90%) + 0.0001 0.5205 -0.0125 -0.0023 0.8169 + -0.0085 -0.0010 -0.2169 -0.0058 -0.0049 + -0.1201 0.0090 -0.0052 + ( 37.99%) 0.6164* H 27 s(100.00%) + 1.0000 0.0075 + 25. (1.98360) BD ( 1) C 22- H 28 + ( 62.81%) 0.7925* C 22 s( 26.20%)p 2.82( 73.80%) + -0.0002 -0.5119 -0.0031 0.0044 0.2579 + -0.0047 -0.0026 -0.4589 0.0120 0.0033 + 0.6786 -0.0139 -0.0025 + ( 37.19%) 0.6098* H 28 s(100.00%) + -1.0000 -0.0040 + 26. (1.99062) BD ( 1) C 22- H 29 + ( 60.75%) 0.7794* C 22 s( 26.63%)p 2.76( 73.37%) + 0.0002 0.5159 -0.0104 0.0017 -0.5868 + -0.0054 0.0008 -0.5849 -0.0040 -0.0117 + 0.2164 -0.0147 0.0086 + ( 39.25%) 0.6265* H 29 s(100.00%) + 1.0000 0.0066 + 27. (1.98901) BD ( 1) C 22- H 30 + ( 60.03%) 0.7748* C 22 s( 26.74%)p 2.74( 73.26%) + 0.0002 0.5170 -0.0097 -0.0003 0.7622 + -0.0016 -0.0008 -0.3613 -0.0058 -0.0048 + -0.1442 -0.0134 0.0052 + ( 39.97%) 0.6322* H 30 s(100.00%) + 1.0000 0.0069 + 28. (1.98217) BD ( 1) C 23- H 31 + ( 62.87%) 0.7929* C 23 s( 26.22%)p 2.81( 73.78%) + 0.0002 0.5120 0.0015 -0.0038 0.6927 + -0.0137 -0.0048 0.4380 -0.0057 -0.0043 + -0.2562 0.0101 0.0038 + ( 37.13%) 0.6093* H 31 s(100.00%) + 1.0000 0.0054 + 29. (1.99026) BD ( 1) C 23- H 32 + ( 60.55%) 0.7782* C 23 s( 26.60%)p 2.76( 73.40%) + 0.0002 0.5156 -0.0090 0.0010 0.1201 + 0.0067 -0.0051 -0.3377 0.0143 -0.0066 + 0.7779 0.0087 0.0101 + ( 39.45%) 0.6281* H 32 s(100.00%) + 1.0000 0.0065 + 30. (1.98685) BD ( 1) C 23- H 33 + ( 60.74%) 0.7794* C 23 s( 27.09%)p 2.69( 72.91%) + 0.0002 0.5204 -0.0075 -0.0025 -0.7015 + 0.0083 -0.0003 0.4858 0.0127 -0.0064 + -0.0264 0.0079 0.0045 + ( 39.26%) 0.6265* H 33 s(100.00%) + 1.0000 0.0059 + 31. (1.99238) BD ( 1) C 34- O 35 + ( 32.56%) 0.5706* C 34 s( 20.69%)p 3.83( 79.31%) + 0.0002 0.4538 0.0312 0.0044 -0.5163 + -0.0194 0.0103 0.7049 0.0331 -0.0058 + 0.1666 -0.0168 0.0029 + ( 67.44%) 0.8212* O 35 s( 26.44%)p 2.78( 73.56%) + -0.0001 0.5133 -0.0310 0.0002 0.5072 + -0.0131 -0.0020 -0.6829 0.0174 0.0058 + -0.1046 0.0226 -0.0074 + 32. (1.98574) BD ( 1) C 34- H 40 + ( 61.43%) 0.7838* C 34 s( 25.19%)p 2.97( 74.81%) + -0.0002 -0.5019 -0.0040 0.0009 -0.0695 + -0.0019 -0.0058 0.0691 -0.0021 -0.0034 + 0.8592 -0.0130 -0.0011 + ( 38.57%) 0.6211* H 40 s(100.00%) + -1.0000 -0.0019 + 33. (1.99188) BD ( 1) C 34- H 41 + ( 61.99%) 0.7873* C 34 s( 27.64%)p 2.62( 72.36%) + -0.0002 -0.5256 0.0096 0.0059 0.3723 + -0.0128 -0.0004 0.6887 0.0034 -0.0081 + -0.3322 0.0084 -0.0037 + ( 38.01%) 0.6166* H 41 s(100.00%) + -1.0000 -0.0085 + 34. (1.99279) BD ( 1) C 34- H 42 + ( 60.58%) 0.7784* C 34 s( 26.55%)p 2.77( 73.45%) + 0.0002 0.5151 -0.0103 0.0050 0.7674 + 0.0107 0.0111 0.1482 -0.0062 0.0080 + 0.3511 -0.0060 0.0071 + ( 39.42%) 0.6278* H 42 s(100.00%) + 1.0000 0.0070 + 35. (1.99057) BD ( 1) O 35- C 36 + ( 66.94%) 0.8182* O 35 s( 25.55%)p 2.91( 74.45%) + -0.0001 0.5050 -0.0231 0.0008 -0.1655 + 0.0126 -0.0007 0.1283 -0.0164 0.0039 + 0.8364 -0.0223 -0.0060 + ( 33.06%) 0.5749* C 36 s( 20.24%)p 3.94( 79.76%) + 0.0001 0.4490 0.0283 0.0001 0.2081 + 0.0030 0.0029 -0.1972 0.0070 0.0049 + -0.8453 -0.0262 0.0074 + 36. (1.98189) BD ( 1) C 36- C 37 + ( 49.95%) 0.7068* C 36 s( 27.40%)p 2.65( 72.60%) + 0.0004 0.5232 0.0153 0.0024 -0.4616 + 0.0028 0.0115 0.7160 0.0019 -0.0053 + -0.0022 0.0038 0.0070 + ( 50.05%) 0.7074* C 37 s( 27.45%)p 2.64( 72.55%) + 0.0004 0.5237 0.0151 0.0032 0.4757 + 0.0003 -0.0006 -0.7057 0.0002 0.0094 + 0.0313 0.0054 0.0085 + 37. (1.98409) BD ( 1) C 36- H 43 + ( 61.25%) 0.7827* C 36 s( 25.78%)p 2.88( 74.22%) + 0.0001 0.5076 -0.0143 0.0019 0.7407 + -0.0062 0.0128 0.1080 -0.0058 -0.0000 + 0.4261 0.0037 0.0024 + ( 38.75%) 0.6225* H 43 s(100.00%) + 1.0000 0.0081 + 38. (1.98242) BD ( 1) C 36- H 44 + ( 61.92%) 0.7869* C 36 s( 26.67%)p 2.75( 73.33%) + 0.0002 0.5163 -0.0130 -0.0036 -0.4413 + 0.0093 0.0018 -0.6606 0.0055 -0.0045 + 0.3192 0.0055 0.0041 + ( 38.08%) 0.6171* H 44 s(100.00%) + 1.0000 0.0083 + 39. (1.99089) BD ( 1) C 37- O 38 + ( 33.30%) 0.5771* C 37 s( 20.31%)p 3.92( 79.69%) + 0.0002 0.4496 0.0299 0.0012 -0.8520 + -0.0205 0.0079 -0.2445 -0.0199 0.0010 + -0.1013 0.0066 0.0058 + ( 66.70%) 0.8167* O 38 s( 25.35%)p 2.94( 74.65%) + -0.0000 0.5029 -0.0258 0.0005 0.8052 + -0.0313 -0.0053 0.2978 0.0043 -0.0074 + 0.0915 -0.0051 0.0024 + 40. (1.98089) BD ( 1) C 37- H 45 + ( 61.30%) 0.7829* C 37 s( 26.77%)p 2.74( 73.23%) + 0.0003 0.5172 -0.0136 -0.0064 0.2094 + 0.0032 -0.0010 0.4954 0.0020 0.0038 + -0.6654 0.0138 0.0040 + ( 38.70%) 0.6221* H 45 s(100.00%) + 1.0000 0.0086 + 41. (1.98447) BD ( 1) C 37- H 46 + ( 61.32%) 0.7831* C 37 s( 25.57%)p 2.91( 74.43%) + 0.0000 0.5055 -0.0147 0.0035 0.0514 + 0.0007 -0.0026 0.4424 0.0026 0.0093 + 0.7387 -0.0055 0.0118 + ( 38.68%) 0.6219* H 46 s(100.00%) + 1.0000 0.0081 + 42. (1.99219) BD ( 1) O 38- C 39 + ( 67.32%) 0.8205* O 38 s( 26.34%)p 2.80( 73.66%) + -0.0001 0.5121 -0.0333 -0.0004 -0.5458 + 0.0314 -0.0024 0.6496 -0.0075 -0.0107 + -0.1249 0.0063 0.0035 + ( 32.68%) 0.5717* C 39 s( 20.70%)p 3.83( 79.30%) + 0.0002 0.4537 0.0326 0.0071 0.6114 + 0.0042 -0.0060 -0.6299 -0.0426 0.0094 + 0.1427 0.0096 0.0042 + 43. (1.99367) BD ( 1) C 39- H 47 + ( 60.59%) 0.7784* C 39 s( 26.45%)p 2.78( 73.55%) + 0.0002 0.5141 -0.0125 0.0053 0.0242 + -0.0125 0.0039 0.5431 0.0056 0.0087 + 0.6629 0.0035 0.0115 + ( 39.41%) 0.6278* H 47 s(100.00%) + 1.0000 0.0070 + 44. (1.98590) BD ( 1) C 39- H 48 + ( 62.80%) 0.7925* C 39 s( 26.09%)p 2.83( 73.91%) + 0.0001 0.5107 0.0029 -0.0027 -0.7657 + 0.0157 0.0017 -0.3871 0.0078 0.0008 + -0.0510 0.0050 0.0082 + ( 37.20%) 0.6099* H 48 s(100.00%) + 1.0000 0.0049 + 45. (1.99176) BD ( 1) C 39- H 49 + ( 60.83%) 0.7799* C 39 s( 26.85%)p 2.72( 73.15%) + 0.0002 0.5180 -0.0078 -0.0061 0.1946 + -0.0111 0.0054 0.3950 0.0059 0.0026 + -0.7330 0.0009 0.0079 + ( 39.17%) 0.6259* H 49 s(100.00%) + 1.0000 0.0071 + 46. (1.99241) BD ( 1) C 50- O 51 + ( 32.87%) 0.5734* C 50 s( 20.99%)p 3.76( 79.01%) + 0.0002 0.4569 0.0333 0.0012 0.3649 + 0.0362 -0.0046 0.6216 0.0196 -0.0021 + -0.5183 -0.0068 0.0112 + ( 67.13%) 0.8193* O 51 s( 26.10%)p 2.83( 73.90%) + -0.0001 0.5099 -0.0318 -0.0005 -0.4022 + -0.0040 0.0102 -0.5884 0.0221 0.0020 + 0.4795 -0.0229 0.0015 + 47. (1.98672) BD ( 1) C 50- H 56 + ( 61.41%) 0.7836* C 50 s( 25.27%)p 2.96( 74.73%) + 0.0002 0.5026 0.0022 0.0014 0.6453 + -0.0087 0.0005 -0.4551 0.0069 -0.0000 + 0.3516 -0.0006 0.0091 + ( 38.59%) 0.6212* H 56 s(100.00%) + 1.0000 0.0024 + 48. (1.99272) BD ( 1) C 50- H 57 + ( 61.01%) 0.7811* C 50 s( 27.03%)p 2.70( 72.97%) + 0.0002 0.5198 -0.0099 -0.0054 -0.4914 + -0.0014 0.0012 -0.4997 -0.0072 0.0031 + -0.4881 0.0134 0.0054 + ( 38.99%) 0.6244* H 57 s(100.00%) + 1.0000 0.0071 + 49. (1.99290) BD ( 1) C 50- H 58 + ( 61.06%) 0.7814* C 50 s( 26.79%)p 2.73( 73.21%) + -0.0002 -0.5175 0.0101 -0.0036 0.4559 + -0.0027 0.0033 -0.3941 0.0092 -0.0042 + -0.6072 -0.0087 -0.0098 + ( 38.94%) 0.6240* H 58 s(100.00%) + -1.0000 -0.0071 + 50. (1.98938) BD ( 1) O 51- C 52 + ( 66.93%) 0.8181* O 51 s( 25.59%)p 2.91( 74.41%) + -0.0001 0.5054 -0.0226 0.0007 -0.5717 + 0.0053 0.0080 0.4593 -0.0229 0.0008 + -0.4529 0.0218 0.0018 + ( 33.07%) 0.5751* C 52 s( 20.17%)p 3.96( 79.83%) + 0.0001 0.4481 0.0305 0.0020 0.5387 + 0.0252 -0.0036 -0.5113 -0.0066 0.0048 + 0.4957 0.0116 0.0069 + 51. (1.98582) BD ( 1) C 52- C 53 + ( 50.48%) 0.7105* C 52 s( 27.39%)p 2.65( 72.61%) + 0.0003 0.5232 0.0118 0.0061 0.4519 + 0.0009 -0.0108 0.6669 0.0015 0.0023 + -0.2772 0.0039 0.0075 + ( 49.52%) 0.7037* C 53 s( 28.54%)p 2.50( 71.46%) + 0.0005 0.5342 0.0081 -0.0005 -0.4847 + -0.0061 -0.0011 -0.6455 -0.0070 0.0130 + 0.2502 0.0136 0.0023 + 52. (1.98654) BD ( 1) C 52- H 59 + ( 61.20%) 0.7823* C 52 s( 25.94%)p 2.86( 74.06%) + 0.0000 0.5090 -0.0152 0.0042 -0.6495 + -0.0026 -0.0072 0.2509 -0.0008 0.0034 + 0.5055 -0.0081 0.0150 + ( 38.80%) 0.6229* H 59 s(100.00%) + 1.0000 0.0076 + 53. (1.98276) BD ( 1) C 52- H 60 + ( 62.02%) 0.7875* C 52 s( 26.59%)p 2.76( 73.41%) + 0.0003 0.5154 -0.0102 -0.0091 -0.2865 + -0.0055 0.0005 -0.4800 0.0033 0.0051 + -0.6492 0.0129 0.0051 + ( 37.98%) 0.6163* H 60 s(100.00%) + 1.0000 0.0078 + 54. (1.99133) BD ( 1) C 53- O 54 + ( 32.99%) 0.5744* C 53 s( 20.34%)p 3.92( 79.66%) + 0.0001 0.4501 0.0272 0.0046 0.0848 + 0.0296 -0.0007 -0.0353 0.0010 0.0067 + -0.8868 -0.0284 0.0049 + ( 67.01%) 0.8186* O 54 s( 27.09%)p 2.69( 72.91%) + -0.0001 0.5201 -0.0207 0.0009 -0.1421 + -0.0119 0.0060 0.0805 0.0073 -0.0005 + 0.8375 -0.0281 -0.0031 + 55. (1.97384) BD ( 1) C 53- H 61 + ( 62.85%) 0.7928* C 53 s( 25.32%)p 2.95( 74.68%) + 0.0002 0.5032 -0.0041 -0.0032 0.7952 + -0.0153 0.0014 -0.0516 0.0146 0.0085 + 0.3334 -0.0118 0.0016 + ( 37.15%) 0.6095* H 61 s(100.00%) + 1.0000 0.0040 + 56. (1.98668) BD ( 1) C 53- H 62 + ( 61.25%) 0.7826* C 53 s( 25.85%)p 2.87( 74.15%) + 0.0000 0.5081 -0.0174 0.0012 -0.3531 + 0.0173 -0.0024 0.7608 0.0011 0.0129 + 0.1937 0.0068 -0.0028 + ( 38.75%) 0.6225* H 62 s(100.00%) + 1.0000 0.0074 + 57. (1.99267) BD ( 1) O 54- C 55 + ( 67.29%) 0.8203* O 54 s( 26.57%)p 2.76( 73.43%) + -0.0001 0.5147 -0.0280 -0.0001 -0.6627 + 0.0120 0.0087 0.2881 -0.0051 -0.0014 + -0.4592 0.0326 -0.0041 + ( 32.71%) 0.5719* C 55 s( 20.74%)p 3.82( 79.26%) + 0.0002 0.4544 0.0304 0.0023 0.6507 + 0.0390 -0.0078 -0.2834 -0.0113 0.0081 + 0.5357 0.0013 -0.0075 + 58. (1.99186) BD ( 1) C 55- H 63 + ( 60.22%) 0.7760* C 55 s( 26.81%)p 2.73( 73.19%) + 0.0003 0.5177 -0.0076 -0.0032 -0.7268 + -0.0080 0.0015 -0.3790 0.0048 0.0052 + 0.2444 -0.0133 0.0031 + ( 39.78%) 0.6307* H 63 s(100.00%) + 1.0000 0.0060 + 59. (1.98510) BD ( 1) C 55- H 64 + ( 62.79%) 0.7924* C 55 s( 26.05%)p 2.84( 73.95%) + -0.0002 -0.5104 -0.0009 0.0021 -0.2089 + 0.0061 -0.0017 0.2221 -0.0056 -0.0057 + 0.8038 -0.0146 0.0034 + ( 37.21%) 0.6100* H 64 s(100.00%) + -1.0000 -0.0060 + 60. (1.99228) BD ( 1) C 55- H 65 + ( 60.70%) 0.7791* C 55 s( 26.48%)p 2.78( 73.52%) + 0.0002 0.5144 -0.0096 0.0042 -0.0514 + -0.0045 -0.0012 0.8522 0.0050 0.0102 + 0.0778 -0.0098 0.0044 + ( 39.30%) 0.6269* H 65 s(100.00%) + 1.0000 0.0068 + 61. (1.99169) BD ( 1) C 66- O 67 + ( 32.35%) 0.5688* C 66 s( 20.40%)p 3.90( 79.60%) + -0.0002 -0.4506 -0.0293 -0.0080 -0.2671 + 0.0097 0.0029 0.6096 0.0272 0.0054 + -0.5925 -0.0324 0.0008 + ( 67.65%) 0.8225* O 67 s( 27.49%)p 2.64( 72.51%) + 0.0001 -0.5237 0.0251 0.0012 0.2146 + -0.0251 0.0055 -0.5853 0.0250 0.0037 + 0.5788 -0.0121 -0.0063 + 62. (1.98341) BD ( 1) C 66- H 72 + ( 61.58%) 0.7847* C 66 s( 25.70%)p 2.89( 74.30%) + -0.0002 -0.5070 -0.0025 0.0017 0.8042 + -0.0120 -0.0019 -0.2270 0.0007 0.0036 + -0.2109 0.0049 0.0061 + ( 38.42%) 0.6198* H 72 s(100.00%) + -1.0000 -0.0029 + 63. (1.99080) BD ( 1) C 66- H 73 + ( 60.40%) 0.7772* C 66 s( 26.33%)p 2.80( 73.67%) + -0.0002 -0.5130 0.0102 -0.0027 -0.0163 + 0.0068 -0.0006 0.3681 -0.0094 0.0063 + 0.7750 0.0074 0.0109 + ( 39.60%) 0.6293* H 73 s(100.00%) + -1.0000 -0.0068 + 64. (1.98852) BD ( 1) C 66- H 74 + ( 61.70%) 0.7855* C 66 s( 27.65%)p 2.62( 72.35%) + 0.0002 0.5257 -0.0076 -0.0050 0.5302 + -0.0165 -0.0017 0.6633 0.0070 -0.0068 + 0.0446 -0.0098 -0.0027 + ( 38.30%) 0.6188* H 74 s(100.00%) + 1.0000 0.0065 + 65. (1.99030) BD ( 1) O 67- C 68 + ( 67.55%) 0.8219* O 67 s( 27.96%)p 2.58( 72.04%) + -0.0000 0.5285 -0.0184 0.0005 0.8032 + -0.0264 -0.0060 -0.2591 0.0190 -0.0040 + -0.0828 -0.0106 0.0036 + ( 32.45%) 0.5696* C 68 s( 19.99%)p 4.00( 80.01%) + 0.0001 0.4463 0.0245 0.0133 -0.8352 + -0.0386 -0.0143 0.3139 -0.0128 -0.0011 + 0.0435 0.0132 -0.0036 + 66. (1.98849) BD ( 1) C 68- C 69 + ( 50.16%) 0.7082* C 68 s( 28.57%)p 2.50( 71.43%) + 0.0003 0.5345 0.0058 -0.0018 0.5114 + 0.0130 -0.0006 0.5477 0.0040 -0.0097 + 0.3903 0.0086 -0.0036 + ( 49.84%) 0.7060* C 69 s( 28.17%)p 2.55( 71.83%) + 0.0003 0.5307 0.0075 0.0022 -0.5252 + -0.0106 0.0005 -0.5436 -0.0042 0.0023 + -0.3829 -0.0100 -0.0039 + 67. (1.97742) BD ( 1) C 68- H 75 + ( 61.73%) 0.7857* C 68 s( 26.27%)p 2.81( 73.73%) + -0.0000 -0.5123 0.0148 0.0023 -0.1961 + -0.0065 0.0101 0.0914 0.0197 0.0035 + 0.8305 -0.0114 0.0080 + ( 38.27%) 0.6186* H 75 s(100.00%) + -1.0000 -0.0072 + 68. (1.96963) BD ( 1) C 68- H 76 + ( 61.89%) 0.7867* C 68 s( 25.21%)p 2.97( 74.79%) + -0.0002 -0.5020 0.0030 0.0027 0.0007 + 0.0051 0.0049 0.7695 -0.0073 -0.0005 + -0.3939 0.0222 0.0066 + ( 38.11%) 0.6173* H 76 s(100.00%) + -1.0000 -0.0039 + 69. (1.99041) BD ( 1) C 69- O 70 + ( 32.16%) 0.5671* C 69 s( 19.69%)p 4.08( 80.31%) + 0.0001 0.4429 0.0206 0.0180 -0.0460 + -0.0113 0.0074 -0.1448 0.0202 0.0037 + 0.8819 0.0306 0.0255 + ( 67.84%) 0.8236* O 70 s( 28.49%)p 2.51( 71.51%) + -0.0000 0.5336 -0.0147 0.0008 0.0692 + 0.0096 -0.0029 0.0849 -0.0161 0.0032 + -0.8376 0.0320 0.0049 + 70. (1.96732) BD ( 1) C 69- H 77 + ( 62.79%) 0.7924* C 69 s( 25.44%)p 2.93( 74.56%) + 0.0002 0.5044 -0.0043 -0.0030 -0.2418 + 0.0170 0.0074 0.8181 -0.0083 -0.0051 + -0.1314 0.0077 0.0024 + ( 37.21%) 0.6100* H 77 s(100.00%) + 1.0000 0.0053 + 71. (1.97619) BD ( 1) C 69- H 78 + ( 62.50%) 0.7906* C 69 s( 26.75%)p 2.74( 73.25%) + 0.0001 0.5170 -0.0123 -0.0072 0.8142 + -0.0084 -0.0017 -0.1157 0.0158 0.0074 + -0.2361 -0.0074 0.0053 + ( 37.50%) 0.6123* H 78 s(100.00%) + 1.0000 0.0075 + 72. (1.99227) BD ( 1) O 70- C 71 + ( 67.69%) 0.8227* O 70 s( 27.77%)p 2.60( 72.23%) + -0.0001 0.5263 -0.0276 -0.0010 0.4825 + -0.0087 -0.0050 -0.6257 0.0204 0.0044 + 0.3107 -0.0289 0.0062 + ( 32.31%) 0.5684* C 71 s( 20.53%)p 3.87( 79.47%) + 0.0002 0.4520 0.0314 0.0064 -0.5110 + -0.0243 -0.0027 0.6252 0.0323 0.0070 + -0.3755 0.0090 -0.0023 + 73. (1.98867) BD ( 1) C 71- H 79 + ( 60.05%) 0.7749* C 71 s( 26.65%)p 2.75( 73.35%) + -0.0002 -0.5162 0.0073 0.0018 0.2620 + -0.0074 -0.0007 0.7614 0.0077 0.0038 + 0.2916 -0.0075 -0.0033 + ( 39.95%) 0.6320* H 79 s(100.00%) + -1.0000 -0.0068 + 74. (1.98434) BD ( 1) C 71- H 80 + ( 61.51%) 0.7843* C 71 s( 25.76%)p 2.88( 74.24%) + 0.0001 0.5075 0.0016 -0.0013 -0.1102 + 0.0027 0.0044 0.0553 0.0002 -0.0005 + 0.8526 -0.0127 -0.0039 + ( 38.49%) 0.6204* H 80 s(100.00%) + 1.0000 0.0024 + 75. (1.99009) BD ( 1) C 71- H 81 + ( 61.74%) 0.7857* C 71 s( 27.17%)p 2.68( 72.83%) + 0.0002 0.5212 -0.0105 -0.0002 0.8105 + 0.0012 0.0027 0.1573 -0.0113 0.0024 + -0.2156 0.0071 0.0063 + ( 38.26%) 0.6186* H 81 s(100.00%) + 1.0000 0.0065 + 76. (1.99264) BD ( 1) C 82- O 83 + ( 32.66%) 0.5715* C 82 s( 20.60%)p 3.85( 79.40%) + 0.0002 0.4524 0.0365 0.0046 -0.5460 + -0.0122 0.0099 0.4991 0.0104 0.0021 + -0.4946 -0.0413 0.0077 + ( 67.34%) 0.8206* O 83 s( 26.38%)p 2.79( 73.62%) + -0.0001 0.5128 -0.0292 -0.0002 0.5232 + -0.0225 -0.0005 -0.4421 0.0245 0.0000 + 0.5156 -0.0026 -0.0107 + 77. (1.98694) BD ( 1) C 82- H 88 + ( 61.76%) 0.7859* C 82 s( 25.46%)p 2.93( 74.54%) + 0.0001 0.5046 0.0040 -0.0001 0.3891 + -0.0052 0.0060 -0.5582 0.0109 0.0043 + -0.5312 0.0090 0.0010 + ( 38.24%) 0.6184* H 88 s(100.00%) + 1.0000 0.0045 + 78. (1.99084) BD ( 1) C 82- H 89 + ( 62.07%) 0.7878* C 82 s( 27.81%)p 2.60( 72.19%) + -0.0002 -0.5272 0.0094 0.0070 0.4640 + -0.0134 -0.0014 0.4044 0.0073 -0.0078 + -0.5855 0.0035 0.0004 + ( 37.93%) 0.6159* H 89 s(100.00%) + -1.0000 -0.0098 + 79. (1.99377) BD ( 1) C 82- H 90 + ( 60.34%) 0.7768* C 82 s( 26.23%)p 2.81( 73.77%) + 0.0002 0.5120 -0.0126 0.0053 0.5778 + 0.0132 0.0077 0.5243 -0.0045 0.0104 + 0.3585 0.0020 0.0039 + ( 39.66%) 0.6298* H 90 s(100.00%) + 1.0000 0.0072 + 80. (1.99011) BD ( 1) O 83- C 84 + ( 66.76%) 0.8171* O 83 s( 25.46%)p 2.93( 74.54%) + -0.0001 0.5039 -0.0256 -0.0002 -0.4296 + 0.0205 0.0023 0.5988 -0.0233 -0.0015 + 0.4486 -0.0017 -0.0097 + ( 33.24%) 0.5765* C 84 s( 20.17%)p 3.96( 79.83%) + 0.0001 0.4480 0.0312 0.0003 0.4844 + 0.0139 -0.0001 -0.6346 -0.0111 0.0075 + -0.4000 -0.0250 -0.0003 + 81. (1.98376) BD ( 1) C 84- C 85 + ( 49.91%) 0.7065* C 84 s( 27.42%)p 2.65( 72.58%) + 0.0003 0.5234 0.0160 0.0038 -0.5440 + 0.0018 0.0110 0.3168 0.0043 0.0058 + -0.5738 -0.0017 0.0073 + ( 50.09%) 0.7077* C 85 s( 27.53%)p 2.63( 72.47%) + 0.0003 0.5244 0.0158 0.0034 0.5595 + -0.0000 -0.0032 -0.2868 0.0054 0.0121 + 0.5738 0.0026 -0.0037 + 82. (1.98738) BD ( 1) C 84- H 91 + ( 61.29%) 0.7829* C 84 s( 25.76%)p 2.88( 74.24%) + 0.0000 0.5073 -0.0155 0.0045 0.5497 + -0.0047 0.0114 0.6038 -0.0049 0.0076 + 0.2747 0.0028 0.0067 + ( 38.71%) 0.6222* H 91 s(100.00%) + 1.0000 0.0084 + 83. (1.98211) BD ( 1) C 84- H 92 + ( 61.57%) 0.7847* C 84 s( 26.77%)p 2.74( 73.23%) + 0.0003 0.5171 -0.0140 -0.0072 -0.4085 + 0.0057 0.0039 -0.3626 0.0136 0.0041 + 0.6586 -0.0013 0.0032 + ( 38.43%) 0.6199* H 92 s(100.00%) + 1.0000 0.0092 + 84. (1.99035) BD ( 1) C 85- O 86 + ( 33.19%) 0.5761* C 85 s( 20.10%)p 3.98( 79.90%) + 0.0002 0.4472 0.0314 -0.0018 -0.8207 + -0.0185 0.0087 -0.2014 -0.0098 0.0059 + 0.2899 0.0204 0.0023 + ( 66.81%) 0.8174* O 86 s( 25.32%)p 2.95( 74.68%) + -0.0000 0.5027 -0.0225 0.0000 0.7611 + -0.0320 -0.0043 0.2332 0.0015 -0.0040 + -0.3347 0.0019 0.0079 + 85. (1.98353) BD ( 1) C 85- H 93 + ( 61.67%) 0.7853* C 85 s( 26.54%)p 2.77( 73.46%) + -0.0003 -0.5149 0.0137 0.0041 -0.1041 + -0.0022 0.0010 0.3792 -0.0109 -0.0050 + 0.7615 -0.0036 0.0047 + ( 38.33%) 0.6191* H 93 s(100.00%) + -1.0000 -0.0084 + 86. (1.98781) BD ( 1) C 85- H 94 + ( 61.23%) 0.7825* C 85 s( 25.96%)p 2.85( 74.04%) + 0.0000 0.5092 -0.0158 0.0026 0.0398 + 0.0039 -0.0040 0.8560 -0.0053 0.0132 + -0.0762 -0.0055 -0.0018 + ( 38.77%) 0.6226* H 94 s(100.00%) + 1.0000 0.0082 + 87. (1.99247) BD ( 1) O 86- C 87 + ( 67.06%) 0.8189* O 86 s( 26.23%)p 2.81( 73.77%) + -0.0001 0.5113 -0.0298 -0.0004 -0.6422 + 0.0322 -0.0003 0.3414 -0.0029 -0.0053 + -0.4555 0.0020 0.0101 + ( 32.94%) 0.5739* C 87 s( 20.89%)p 3.79( 79.11%) + 0.0003 0.4556 0.0350 0.0061 0.7042 + 0.0127 -0.0072 -0.3251 -0.0201 0.0090 + 0.4329 0.0382 -0.0028 + 88. (1.99365) BD ( 1) C 87- H 95 + ( 60.67%) 0.7789* C 87 s( 26.53%)p 2.77( 73.47%) + 0.0002 0.5149 -0.0125 0.0051 0.0329 + -0.0116 0.0036 0.8550 0.0042 0.0130 + 0.0478 0.0008 -0.0007 + ( 39.33%) 0.6272* H 95 s(100.00%) + 1.0000 0.0074 + 89. (1.98640) BD ( 1) C 87- H 96 + ( 62.68%) 0.7917* C 87 s( 26.05%)p 2.84( 73.95%) + 0.0001 0.5104 0.0022 -0.0029 -0.7066 + 0.0160 0.0011 -0.3016 0.0088 0.0063 + 0.3858 -0.0058 0.0044 + ( 37.32%) 0.6109* H 96 s(100.00%) + 1.0000 0.0060 + 90. (1.99296) BD ( 1) C 87- H 97 + ( 60.08%) 0.7751* C 87 s( 26.63%)p 2.76( 73.37%) + -0.0002 -0.5159 0.0084 0.0053 -0.0432 + 0.0128 -0.0060 0.2674 -0.0043 -0.0079 + 0.8124 0.0042 -0.0015 + ( 39.92%) 0.6318* H 97 s(100.00%) + -1.0000 -0.0070 + 91. (1.99249) BD ( 1) C 98- O 99 + ( 33.17%) 0.5760* C 98 s( 21.01%)p 3.76( 78.99%) + 0.0003 0.4570 0.0361 0.0007 0.2306 + 0.0128 -0.0080 -0.7246 -0.0117 0.0068 + 0.4577 0.0405 -0.0053 + ( 66.83%) 0.8175* O 99 s( 25.94%)p 2.86( 74.06%) + -0.0001 0.5082 -0.0325 -0.0005 -0.2420 + 0.0023 0.0036 0.6721 -0.0324 0.0005 + -0.4786 0.0016 0.0115 + 92. (1.98784) BD ( 1) C 98- H104 + ( 61.31%) 0.7830* C 98 s( 25.40%)p 2.94( 74.60%) + 0.0001 0.5040 0.0026 0.0017 0.1396 + -0.0082 -0.0078 0.6837 -0.0106 0.0053 + 0.5087 -0.0024 0.0035 + ( 38.69%) 0.6220* H104 s(100.00%) + 1.0000 0.0022 + 93. (1.99344) BD ( 1) C 98- H105 + ( 61.06%) 0.7814* C 98 s( 26.87%)p 2.72( 73.13%) + -0.0002 -0.5181 0.0129 -0.0036 0.8289 + 0.0008 0.0095 0.0640 -0.0150 -0.0025 + 0.1998 -0.0014 0.0009 + ( 38.94%) 0.6240* H105 s(100.00%) + -1.0000 -0.0075 + 94. (1.99257) BD ( 1) C 98- H106 + ( 60.54%) 0.7781* C 98 s( 26.82%)p 2.73( 73.18%) + 0.0003 0.5178 -0.0091 -0.0054 0.4898 + -0.0050 -0.0066 0.0394 0.0118 -0.0011 + -0.7001 -0.0017 0.0015 + ( 39.46%) 0.6281* H106 s(100.00%) + 1.0000 0.0074 + 95. (1.98965) BD ( 1) O 99- C100 + ( 66.99%) 0.8185* O 99 s( 25.54%)p 2.92( 74.46%) + -0.0000 0.5049 -0.0213 0.0003 -0.1844 + -0.0013 0.0021 -0.7375 0.0324 0.0033 + -0.4068 0.0038 0.0094 + ( 33.01%) 0.5745* C100 s( 19.85%)p 4.04( 80.15%) + 0.0002 0.4445 0.0302 0.0032 0.1617 + 0.0051 -0.0060 0.7991 0.0177 -0.0037 + 0.3686 0.0244 0.0007 + 96. (1.98242) BD ( 1) C100- C101 + ( 49.90%) 0.7064* C100 s( 27.26%)p 2.67( 72.74%) + 0.0004 0.5217 0.0178 0.0043 0.1972 + -0.0048 -0.0149 -0.5969 -0.0008 0.0036 + 0.5762 0.0056 -0.0009 + ( 50.10%) 0.7078* C101 s( 27.61%)p 2.62( 72.39%) + 0.0004 0.5252 0.0160 0.0010 -0.2276 + -0.0037 -0.0054 0.5886 -0.0029 -0.0126 + -0.5704 -0.0003 0.0085 + 97. (1.98260) BD ( 1) C100- H107 + ( 62.80%) 0.7924* C100 s( 27.29%)p 2.66( 72.71%) + -0.0002 -0.5221 0.0134 0.0099 -0.4794 + 0.0154 0.0053 0.0631 0.0018 -0.0030 + 0.7021 -0.0051 -0.0039 + ( 37.20%) 0.6100* H107 s(100.00%) + -0.9999 -0.0110 + 98. (1.98715) BD ( 1) C100- H108 + ( 61.19%) 0.7822* C100 s( 25.70%)p 2.89( 74.30%) + -0.0000 -0.5067 0.0156 -0.0054 0.8394 + -0.0046 0.0164 0.0219 0.0031 -0.0036 + 0.1941 0.0041 0.0004 + ( 38.81%) 0.6230* H108 s(100.00%) + -1.0000 -0.0077 + 99. (1.99029) BD ( 1) C101- O102 + ( 32.90%) 0.5736* C101 s( 20.01%)p 4.00( 79.99%) + 0.0001 0.4463 0.0298 -0.0015 0.7109 + 0.0193 -0.0099 -0.4360 -0.0049 0.0020 + -0.3217 -0.0198 0.0023 + ( 67.10%) 0.8191* O102 s( 25.60%)p 2.91( 74.40%) + -0.0000 0.5053 -0.0247 0.0003 -0.6856 + 0.0212 0.0045 0.3674 -0.0236 0.0006 + 0.3712 -0.0005 -0.0063 + 100. (1.98676) BD ( 1) C101- H109 + ( 61.26%) 0.7827* C101 s( 25.94%)p 2.85( 74.06%) + 0.0000 0.5091 -0.0151 0.0018 -0.6229 + 0.0013 -0.0035 -0.5820 0.0065 -0.0119 + 0.1167 0.0072 0.0030 + ( 38.74%) 0.6224* H109 s(100.00%) + 1.0000 0.0078 + 101. (1.98265) BD ( 1) C101- H110 + ( 61.77%) 0.7859* C101 s( 26.54%)p 2.77( 73.46%) + 0.0003 0.5150 -0.0136 -0.0016 0.2313 + -0.0089 0.0015 0.3528 -0.0055 -0.0037 + 0.7459 -0.0017 0.0115 + ( 38.23%) 0.6183* H110 s(100.00%) + 1.0000 0.0086 + 102. (1.99283) BD ( 1) O102- C103 + ( 66.94%) 0.8182* O102 s( 25.97%)p 2.85( 74.03%) + 0.0001 -0.5084 0.0343 0.0006 -0.2537 + 0.0208 -0.0031 0.6845 -0.0249 -0.0018 + -0.4542 0.0009 0.0086 + ( 33.06%) 0.5749* C103 s( 20.98%)p 3.77( 79.02%) + -0.0002 -0.4569 -0.0321 -0.0029 0.3103 + -0.0041 0.0004 -0.7162 -0.0208 0.0131 + 0.4234 0.0331 -0.0073 + 103. (1.99282) BD ( 1) C103- H111 + ( 60.41%) 0.7773* C103 s( 26.72%)p 2.74( 73.28%) + 0.0002 0.5168 -0.0097 -0.0019 0.1780 + 0.0064 -0.0075 0.2251 -0.0111 0.0010 + 0.8064 0.0053 0.0031 + ( 39.59%) 0.6292* H111 s(100.00%) + 1.0000 0.0076 + 104. (1.98585) BD ( 1) C103- H112 + ( 61.71%) 0.7855* C103 s( 25.50%)p 2.92( 74.50%) + 0.0002 0.5049 0.0033 -0.0031 0.7152 + -0.0153 -0.0043 -0.2547 0.0021 -0.0043 + -0.4102 0.0063 -0.0012 + ( 38.29%) 0.6188* H112 s(100.00%) + 1.0000 0.0027 + 105. (1.99311) BD ( 1) C103- H113 + ( 61.02%) 0.7812* C103 s( 26.90%)p 2.72( 73.10%) + 0.0002 0.5185 -0.0108 0.0036 -0.6000 + 0.0067 -0.0097 -0.6081 -0.0100 -0.0062 + -0.0305 0.0007 0.0016 + ( 38.98%) 0.6243* H113 s(100.00%) + 1.0000 0.0073 + 106. (1.99234) BD ( 1) C114- O115 + ( 32.40%) 0.5692* C114 s( 20.67%)p 3.84( 79.33%) + 0.0002 0.4535 0.0303 0.0078 0.6958 + 0.0204 -0.0129 0.5207 0.0221 -0.0040 + 0.1896 0.0312 -0.0057 + ( 67.60%) 0.8222* O115 s( 26.63%)p 2.76( 73.37%) + -0.0001 0.5150 -0.0333 -0.0008 -0.6618 + 0.0235 0.0009 -0.4863 0.0185 0.0046 + -0.2408 -0.0123 0.0090 + 107. (1.98381) BD ( 1) C114- H120 + ( 61.58%) 0.7847* C114 s( 25.65%)p 2.90( 74.35%) + 0.0002 0.5065 0.0052 -0.0039 -0.3389 + 0.0020 -0.0029 -0.2603 0.0033 0.0068 + 0.7486 -0.0163 -0.0033 + ( 38.42%) 0.6198* H120 s(100.00%) + 1.0000 0.0033 + 108. (1.99094) BD ( 1) C114- H121 + ( 60.98%) 0.7809* C114 s( 27.07%)p 2.69( 72.93%) + -0.0002 -0.5202 0.0096 0.0037 -0.2833 + 0.0156 -0.0029 0.6647 0.0070 -0.0066 + 0.4547 -0.0028 0.0066 + ( 39.02%) 0.6246* H121 s(100.00%) + -1.0000 -0.0066 + 109. (1.99318) BD ( 1) C114- H122 + ( 60.63%) 0.7787* C114 s( 26.69%)p 2.75( 73.31%) + 0.0002 0.5164 -0.0119 0.0034 -0.5646 + -0.0120 -0.0063 0.4669 -0.0046 0.0109 + -0.4426 0.0008 -0.0088 + ( 39.37%) 0.6275* H122 s(100.00%) + 1.0000 0.0071 + 110. (1.99041) BD ( 1) O115- C116 + ( 66.90%) 0.8179* O115 s( 25.48%)p 2.92( 74.52%) + 0.0000 -0.5042 0.0253 -0.0003 -0.4510 + 0.0242 0.0009 -0.2604 0.0151 -0.0019 + 0.6877 -0.0124 -0.0072 + ( 33.10%) 0.5753* C116 s( 20.23%)p 3.94( 79.77%) + -0.0001 -0.4488 -0.0294 -0.0005 0.5121 + 0.0084 -0.0041 0.3038 -0.0021 -0.0071 + -0.6650 -0.0272 0.0057 + 111. (1.98263) BD ( 1) C116- C117 + ( 49.81%) 0.7058* C116 s( 27.48%)p 2.64( 72.52%) + 0.0004 0.5240 0.0168 0.0007 0.6703 + -0.0004 -0.0115 0.3972 0.0021 0.0016 + 0.3433 -0.0026 -0.0095 + ( 50.19%) 0.7084* C117 s( 27.43%)p 2.65( 72.57%) + 0.0004 0.5235 0.0150 0.0052 -0.6781 + -0.0001 0.0031 -0.3643 0.0017 0.0121 + -0.3646 -0.0045 -0.0067 + 112. (1.98636) BD ( 1) C116- H123 + ( 61.21%) 0.7823* C116 s( 25.74%)p 2.89( 74.26%) + 0.0001 0.5071 -0.0145 0.0022 -0.4813 + 0.0025 -0.0112 0.5440 -0.0066 0.0049 + -0.4635 -0.0038 -0.0044 + ( 38.79%) 0.6228* H123 s(100.00%) + 1.0000 0.0084 + 113. (1.98247) BD ( 1) C116- H124 + ( 61.93%) 0.7870* C116 s( 26.66%)p 2.75( 73.34%) + 0.0003 0.5161 -0.0144 -0.0029 0.2377 + -0.0033 -0.0043 -0.6736 0.0109 -0.0054 + -0.4722 -0.0041 -0.0065 + ( 38.07%) 0.6170* H124 s(100.00%) + 1.0000 0.0083 + 114. (1.99033) BD ( 1) C117- O118 + ( 33.23%) 0.5765* C117 s( 20.13%)p 3.97( 79.87%) + -0.0002 -0.4476 -0.0306 -0.0018 -0.7029 + -0.0153 0.0050 0.5360 0.0192 -0.0019 + 0.1273 0.0202 0.0073 + ( 66.77%) 0.8171* O118 s( 25.52%)p 2.92( 74.48%) + 0.0000 -0.5047 0.0238 0.0001 0.6347 + -0.0293 -0.0022 -0.5592 0.0114 0.0071 + -0.1674 -0.0016 0.0078 + 115. (1.98268) BD ( 1) C117- H125 + ( 61.80%) 0.7861* C117 s( 26.97%)p 2.71( 73.03%) + 0.0003 0.5191 -0.0140 -0.0084 -0.1041 + -0.0025 0.0006 0.0961 0.0097 0.0023 + 0.8425 -0.0119 -0.0072 + ( 38.20%) 0.6181* H125 s(100.00%) + 1.0000 0.0077 + 116. (1.98657) BD ( 1) C117- H126 + ( 61.19%) 0.7823* C117 s( 25.55%)p 2.91( 74.45%) + 0.0000 0.5053 -0.0142 0.0037 0.1863 + -0.0009 0.0033 0.7544 -0.0022 0.0126 + -0.3746 0.0051 -0.0081 + ( 38.81%) 0.6230* H126 s(100.00%) + 1.0000 0.0081 + 117. (1.99245) BD ( 1) O118- C119 + ( 67.08%) 0.8190* O118 s( 26.28%)p 2.81( 73.72%) + -0.0001 0.5119 -0.0283 0.0001 0.7026 + -0.0304 -0.0009 0.2013 0.0063 -0.0074 + 0.4493 -0.0084 -0.0094 + ( 32.92%) 0.5738* C119 s( 20.66%)p 3.84( 79.34%) + 0.0002 0.4534 0.0299 0.0102 -0.7523 + -0.0183 0.0000 -0.1522 -0.0227 0.0032 + -0.4495 -0.0356 -0.0060 + 118. (1.99343) BD ( 1) C119- H127 + ( 60.29%) 0.7764* C119 s( 26.53%)p 2.77( 73.47%) + 0.0002 0.5150 -0.0093 0.0033 0.2552 + 0.0130 0.0001 0.7983 -0.0009 0.0124 + -0.1787 -0.0002 -0.0095 + ( 39.71%) 0.6302* H127 s(100.00%) + 1.0000 0.0074 + 119. (1.98613) BD ( 1) C119- H128 + ( 61.94%) 0.7870* C119 s( 25.72%)p 2.89( 74.28%) + 0.0001 0.5072 0.0028 -0.0007 0.5831 + -0.0108 -0.0023 -0.5740 0.0117 0.0083 + -0.2700 0.0019 -0.0050 + ( 38.06%) 0.6170* H128 s(100.00%) + 1.0000 0.0059 + 120. (1.99021) BD ( 1) C119- H129 + ( 61.19%) 0.7823* C119 s( 27.14%)p 2.68( 72.86%) + 0.0002 0.5209 -0.0087 -0.0076 -0.1640 + 0.0140 -0.0007 -0.0978 -0.0027 0.0028 + 0.8318 0.0004 -0.0073 + ( 38.81%) 0.6229* H129 s(100.00%) + 1.0000 0.0072 + 121. (1.99289) BD ( 1) C130- O131 + ( 32.87%) 0.5733* C130 s( 21.02%)p 3.76( 78.98%) + 0.0002 0.4574 0.0322 -0.0006 0.2506 + -0.0046 -0.0004 0.2235 -0.0085 -0.0001 + 0.8218 0.0381 -0.0138 + ( 67.13%) 0.8193* O131 s( 25.96%)p 2.85( 74.04%) + -0.0001 0.5084 -0.0331 0.0001 -0.2045 + 0.0190 -0.0030 -0.1770 0.0220 -0.0047 + -0.8161 0.0159 0.0052 + 122. (1.98482) BD ( 1) C130- H136 + ( 61.43%) 0.7838* C130 s( 25.43%)p 2.93( 74.57%) + -0.0003 -0.5043 -0.0039 0.0022 0.5768 + -0.0088 -0.0012 0.6388 -0.0099 0.0006 + -0.0691 0.0054 0.0055 + ( 38.57%) 0.6210* H136 s(100.00%) + -1.0000 -0.0027 + 123. (1.99232) BD ( 1) C130- H137 + ( 60.84%) 0.7800* C130 s( 26.79%)p 2.73( 73.21%) + 0.0003 0.5174 -0.0108 0.0027 0.6929 + -0.0067 0.0059 -0.2635 -0.0064 -0.0006 + -0.4269 -0.0103 -0.0042 + ( 39.16%) 0.6258* H137 s(100.00%) + 1.0000 0.0072 + 124. (1.99213) BD ( 1) C130- H138 + ( 61.03%) 0.7812* C130 s( 26.86%)p 2.72( 73.14%) + 0.0003 0.5181 -0.0103 -0.0002 -0.3523 + -0.0064 0.0015 0.6872 -0.0080 0.0048 + -0.3671 -0.0108 -0.0040 + ( 38.97%) 0.6243* H138 s(100.00%) + 1.0000 0.0072 + 125. (1.98991) BD ( 1) O131- C132 + ( 67.11%) 0.8192* O131 s( 25.65%)p 2.90( 74.35%) + -0.0001 0.5058 -0.0241 0.0009 0.5785 + -0.0181 -0.0030 0.6379 -0.0162 -0.0033 + 0.0317 -0.0176 0.0046 + ( 32.89%) 0.5735* C132 s( 20.08%)p 3.98( 79.92%) + 0.0001 0.4472 0.0289 -0.0019 -0.5928 + -0.0174 0.0060 -0.6600 -0.0191 0.0039 + -0.1067 0.0086 -0.0016 + 126. (1.98549) BD ( 1) C132- C133 + ( 51.01%) 0.7142* C132 s( 27.67%)p 2.61( 72.33%) + 0.0003 0.5259 0.0113 -0.0003 0.1242 + 0.0021 0.0053 0.1105 -0.0001 0.0029 + 0.8339 -0.0032 -0.0139 + ( 48.99%) 0.6999* C133 s( 28.04%)p 2.57( 71.96%) + 0.0005 0.5295 0.0059 0.0059 -0.0899 + -0.0097 0.0041 -0.0846 0.0009 0.0131 + -0.8390 -0.0143 -0.0019 + 127. (1.98592) BD ( 1) C132- H139 + ( 61.26%) 0.7827* C132 s( 26.12%)p 2.83( 73.88%) + 0.0001 0.5110 -0.0105 -0.0005 -0.3322 + 0.0107 -0.0066 0.7030 -0.0011 0.0023 + -0.3660 -0.0023 -0.0105 + ( 38.74%) 0.6224* H139 s(100.00%) + 1.0000 0.0082 + 128. (1.98419) BD ( 1) C132- H140 + ( 61.42%) 0.7837* C132 s( 26.21%)p 2.82( 73.79%) + 0.0003 0.5118 -0.0135 0.0022 0.7224 + -0.0045 0.0036 -0.2385 0.0085 -0.0062 + -0.3987 -0.0037 -0.0096 + ( 38.58%) 0.6211* H140 s(100.00%) + 1.0000 0.0078 + 129. (1.99083) BD ( 1) C133- O134 + ( 33.07%) 0.5751* C133 s( 20.13%)p 3.97( 79.87%) + -0.0002 -0.4480 -0.0225 -0.0113 -0.8218 + -0.0177 -0.0069 0.2693 0.0268 0.0021 + -0.2214 -0.0254 -0.0014 + ( 66.93%) 0.8181* O134 s( 27.16%)p 2.68( 72.84%) + 0.0000 -0.5209 0.0180 -0.0018 0.7573 + -0.0332 -0.0025 -0.3217 -0.0019 0.0085 + 0.2240 -0.0040 -0.0042 + 130. (1.97376) BD ( 1) C133- H141 + ( 62.78%) 0.7924* C133 s( 25.29%)p 2.95( 74.71%) + 0.0002 0.5028 0.0023 -0.0085 -0.5550 + 0.0172 0.0070 -0.5056 0.0161 0.0038 + 0.4276 0.0058 -0.0041 + ( 37.22%) 0.6101* H141 s(100.00%) + 1.0000 0.0038 + 131. (1.98486) BD ( 1) C133- H142 + ( 62.61%) 0.7913* C133 s( 26.58%)p 2.76( 73.42%) + 0.0000 0.5152 -0.0187 -0.0019 -0.0818 + -0.0138 0.0079 0.8144 -0.0147 0.0107 + 0.2518 0.0120 -0.0078 + ( 37.39%) 0.6115* H142 s(100.00%) + 1.0000 0.0084 + 132. (1.99281) BD ( 1) O134- C135 + ( 66.98%) 0.8184* O134 s( 26.41%)p 2.79( 73.59%) + -0.0001 0.5127 -0.0346 -0.0014 0.6314 + -0.0342 0.0027 0.5637 -0.0059 -0.0113 + -0.1346 -0.0007 0.0046 + ( 33.02%) 0.5747* C135 s( 21.01%)p 3.76( 78.99%) + 0.0003 0.4569 0.0361 -0.0041 -0.6945 + -0.0059 0.0132 -0.5410 -0.0394 0.0102 + 0.1136 0.0154 -0.0021 + 133. (1.99331) BD ( 1) C135- H143 + ( 60.46%) 0.7775* C135 s( 26.78%)p 2.73( 73.22%) + -0.0003 -0.5174 0.0100 0.0003 -0.0745 + -0.0151 -0.0028 -0.1650 -0.0021 0.0012 + 0.8362 -0.0016 0.0008 + ( 39.54%) 0.6288* H143 s(100.00%) + -1.0000 -0.0072 + 134. (1.98792) BD ( 1) C135- H144 + ( 61.89%) 0.7867* C135 s( 25.47%)p 2.93( 74.53%) + 0.0001 0.5047 0.0009 0.0050 0.7001 + -0.0082 0.0122 -0.4108 0.0030 -0.0045 + 0.2934 -0.0026 0.0032 + ( 38.11%) 0.6174* H144 s(100.00%) + 1.0000 0.0019 + 135. (1.99313) BD ( 1) C135- H145 + ( 60.89%) 0.7803* C135 s( 26.84%)p 2.73( 73.16%) + 0.0003 0.5179 -0.0105 -0.0024 -0.1425 + 0.0149 0.0020 0.7138 0.0012 -0.0007 + 0.4490 0.0004 0.0003 + ( 39.11%) 0.6254* H145 s(100.00%) + 1.0000 0.0075 + 136. (1.99292) BD ( 1) C146- O147 + ( 32.99%) 0.5744* C146 s( 20.94%)p 3.77( 79.06%) + -0.0003 -0.4561 -0.0369 0.0028 -0.6875 + -0.0073 0.0097 -0.5584 -0.0419 0.0068 + -0.0639 0.0093 0.0036 + ( 67.01%) 0.8186* O147 s( 26.32%)p 2.80( 73.68%) + 0.0001 -0.5120 0.0328 0.0011 0.6308 + -0.0335 0.0023 0.5789 -0.0057 -0.0122 + 0.0482 -0.0112 0.0036 + 137. (1.98812) BD ( 1) C146- H152 + ( 61.46%) 0.7840* C146 s( 25.50%)p 2.92( 74.50%) + 0.0001 0.5049 0.0012 0.0041 -0.6614 + 0.0073 -0.0108 0.4403 -0.0027 0.0038 + -0.3368 0.0004 -0.0067 + ( 38.54%) 0.6208* H152 s(100.00%) + 1.0000 0.0020 + 138. (1.99283) BD ( 1) C146- H153 + ( 60.64%) 0.7787* C146 s( 26.72%)p 2.74( 73.28%) + 0.0003 0.5168 -0.0103 -0.0009 -0.1905 + -0.0106 -0.0021 -0.2766 -0.0044 -0.0001 + 0.7873 -0.0054 -0.0023 + ( 39.36%) 0.6274* H153 s(100.00%) + 1.0000 0.0078 + 139. (1.99343) BD ( 1) C146- H154 + ( 61.02%) 0.7812* C146 s( 26.94%)p 2.71( 73.06%) + -0.0003 -0.5189 0.0107 0.0016 -0.2277 + 0.0152 0.0057 0.6448 0.0004 -0.0025 + 0.5125 0.0002 0.0047 + ( 38.98%) 0.6243* H154 s(100.00%) + -1.0000 -0.0068 + 140. (1.99070) BD ( 1) O147- C148 + ( 67.15%) 0.8195* O147 s( 27.24%)p 2.67( 72.76%) + -0.0000 0.5216 -0.0159 0.0013 0.7244 + -0.0331 -0.0020 -0.3521 -0.0002 0.0083 + 0.2787 -0.0102 -0.0033 + ( 32.85%) 0.5731* C148 s( 19.98%)p 4.01( 80.02%) + 0.0001 0.4462 0.0202 0.0148 -0.7958 + -0.0166 -0.0116 0.2977 0.0367 0.0134 + -0.2762 -0.0031 -0.0041 + 141. (1.98766) BD ( 1) C148- C149 + ( 48.92%) 0.6995* C148 s( 27.98%)p 2.57( 72.02%) + 0.0004 0.5289 0.0073 0.0047 0.3529 + 0.0168 -0.0080 -0.4380 -0.0076 -0.0012 + -0.6351 -0.0098 -0.0025 + ( 51.08%) 0.7147* C149 s( 27.68%)p 2.61( 72.32%) + 0.0002 0.5260 0.0119 0.0023 -0.3647 + -0.0027 -0.0018 0.4533 0.0018 -0.0028 + 0.6201 -0.0039 -0.0146 + 142. (1.98056) BD ( 1) C148- H155 + ( 62.88%) 0.7930* C148 s( 27.09%)p 2.69( 72.91%) + -0.0002 -0.5202 0.0162 0.0060 0.1288 + -0.0086 0.0014 0.4812 -0.0181 0.0008 + -0.6932 -0.0038 0.0053 + ( 37.12%) 0.6093* H155 s(100.00%) + -1.0000 -0.0093 + 143. (1.97323) BD ( 1) C148- H156 + ( 62.55%) 0.7909* C148 s( 25.01%)p 3.00( 74.99%) + 0.0000 0.5001 0.0003 -0.0046 0.4726 + -0.0189 -0.0031 0.6978 -0.0132 0.0001 + 0.1974 0.0080 -0.0045 + ( 37.45%) 0.6120* H156 s(100.00%) + 1.0000 0.0049 + 144. (1.99008) BD ( 1) C149- O150 + ( 33.04%) 0.5748* C149 s( 19.65%)p 4.09( 80.35%) + 0.0002 0.4423 0.0292 0.0034 -0.0980 + -0.0095 -0.0020 -0.8675 -0.0226 0.0087 + 0.2009 0.0157 -0.0066 + ( 66.96%) 0.8183* O150 s( 25.57%)p 2.91( 74.43%) + -0.0000 0.5052 -0.0206 0.0010 0.1148 + 0.0030 -0.0036 0.8128 -0.0337 -0.0058 + -0.2631 -0.0030 0.0068 + 145. (1.98288) BD ( 1) C149- H157 + ( 61.40%) 0.7836* C149 s( 26.56%)p 2.76( 73.44%) + 0.0001 0.5153 -0.0106 -0.0045 0.8410 + -0.0097 0.0045 0.1544 0.0034 -0.0051 + -0.0554 -0.0072 -0.0054 + ( 38.60%) 0.6213* H157 s(100.00%) + 1.0000 0.0076 + 146. (1.98507) BD ( 1) C149- H158 + ( 61.43%) 0.7838* C149 s( 26.19%)p 2.82( 73.81%) + 0.0002 0.5115 -0.0138 0.0015 -0.3871 + 0.0082 -0.0039 0.1289 0.0037 -0.0056 + -0.7559 0.0003 -0.0141 + ( 38.57%) 0.6210* H158 s(100.00%) + 1.0000 0.0083 + 147. (1.99327) BD ( 1) O150- C151 + ( 66.78%) 0.8172* O150 s( 25.97%)p 2.85( 74.03%) + -0.0000 0.5084 -0.0346 -0.0012 0.3053 + -0.0044 -0.0061 -0.5489 0.0314 -0.0038 + -0.5871 0.0072 0.0100 + ( 33.22%) 0.5764* C151 s( 21.14%)p 3.73( 78.86%) + 0.0003 0.4582 0.0379 -0.0042 -0.2988 + -0.0217 0.0032 0.6075 -0.0005 -0.0103 + 0.5728 0.0374 -0.0137 + 148. (1.99372) BD ( 1) C151- H159 + ( 60.81%) 0.7798* C151 s( 26.83%)p 2.73( 73.17%) + -0.0003 -0.5178 0.0117 0.0001 0.4214 + -0.0004 0.0018 -0.0984 0.0148 0.0021 + 0.7377 0.0021 0.0025 + ( 39.19%) 0.6260* H159 s(100.00%) + -1.0000 -0.0076 + 149. (1.98882) BD ( 1) C151- H160 + ( 61.85%) 0.7864* C151 s( 25.47%)p 2.93( 74.53%) + 0.0002 0.5046 0.0015 0.0046 -0.1565 + -0.0012 -0.0020 -0.7779 0.0101 -0.0137 + 0.3397 -0.0024 0.0017 + ( 38.15%) 0.6177* H160 s(100.00%) + 1.0000 0.0019 + 150. (1.99321) BD ( 1) C151- H161 + ( 60.30%) 0.7765* C151 s( 26.67%)p 2.75( 73.33%) + 0.0003 0.5163 -0.0102 -0.0021 0.8415 + 0.0014 -0.0027 0.1211 -0.0142 -0.0016 + -0.1017 -0.0037 -0.0013 + ( 39.70%) 0.6301* H161 s(100.00%) + 1.0000 0.0081 + 151. (1.99280) BD ( 1) C162- O163 + ( 32.91%) 0.5737* C162 s( 20.94%)p 3.78( 79.06%) + 0.0003 0.4561 0.0371 -0.0046 -0.7251 + -0.0103 0.0132 0.5088 0.0393 -0.0107 + 0.0611 0.0178 0.0016 + ( 67.09%) 0.8191* O163 s( 26.43%)p 2.78( 73.57%) + -0.0001 0.5132 -0.0302 -0.0009 0.6620 + -0.0329 0.0004 -0.5376 0.0063 0.0117 + -0.0843 -0.0073 0.0058 + 152. (1.98883) BD ( 1) C162- H168 + ( 62.04%) 0.7877* C162 s( 25.52%)p 2.92( 74.48%) + 0.0001 0.5052 0.0015 0.0041 0.6431 + -0.0103 0.0113 0.4159 -0.0040 0.0023 + 0.3973 -0.0038 0.0071 + ( 37.96%) 0.6161* H168 s(100.00%) + 1.0000 0.0019 + 153. (1.99347) BD ( 1) C162- H169 + ( 60.69%) 0.7790* C162 s( 26.77%)p 2.74( 73.23%) + -0.0003 -0.5173 0.0107 0.0014 -0.1777 + -0.0144 -0.0016 0.1099 0.0011 0.0020 + 0.8297 -0.0030 -0.0001 + ( 39.31%) 0.6270* H169 s(100.00%) + -1.0000 -0.0073 + 154. (1.99435) BD ( 1) C162- H170 + ( 60.62%) 0.7786* C162 s( 26.87%)p 2.72( 73.13%) + -0.0002 -0.5183 0.0110 0.0001 0.1645 + -0.0145 -0.0034 0.7445 0.0013 -0.0007 + -0.3869 -0.0045 -0.0021 + ( 39.38%) 0.6275* H170 s(100.00%) + -1.0000 -0.0066 + 155. (1.98887) BD ( 1) O163- C164 + ( 66.84%) 0.8175* O163 s( 27.37%)p 2.65( 72.63%) + -0.0000 0.5229 -0.0173 0.0005 -0.7016 + 0.0319 0.0039 -0.3072 -0.0012 0.0092 + -0.3720 0.0109 0.0065 + ( 33.16%) 0.5759* C164 s( 20.24%)p 3.94( 79.76%) + 0.0001 0.4491 0.0253 0.0101 0.7799 + 0.0203 -0.0029 0.2613 0.0372 0.0067 + 0.3450 0.0149 -0.0012 + 156. (1.98690) BD ( 1) C164- C165 + ( 49.41%) 0.7029* C164 s( 27.72%)p 2.61( 72.28%) + 0.0004 0.5264 0.0035 0.0090 -0.3597 + -0.0140 0.0051 -0.5463 -0.0074 -0.0061 + 0.5428 0.0051 -0.0024 + ( 50.59%) 0.7113* C165 s( 27.20%)p 2.68( 72.80%) + 0.0003 0.5214 0.0127 0.0026 0.3961 + 0.0019 -0.0021 0.5354 -0.0031 -0.0074 + -0.5331 0.0057 0.0069 + 157. (1.98713) BD ( 1) C164- H171 + ( 60.97%) 0.7808* C164 s( 26.32%)p 2.80( 73.68%) + -0.0002 -0.5127 0.0170 0.0030 -0.1635 + 0.0099 -0.0037 0.3670 -0.0139 0.0102 + 0.7582 0.0043 0.0008 + ( 39.03%) 0.6248* H171 s(100.00%) + -1.0000 -0.0079 + 158. (1.97825) BD ( 1) C164- H172 + ( 62.90%) 0.7931* C164 s( 25.80%)p 2.88( 74.20%) + 0.0001 0.5079 0.0006 -0.0091 -0.4832 + 0.0234 0.0031 0.7051 -0.0115 -0.0038 + -0.1025 -0.0062 0.0055 + ( 37.10%) 0.6091* H172 s(100.00%) + 1.0000 0.0067 + 159. (1.98797) BD ( 1) C165- O166 + ( 32.95%) 0.5740* C165 s( 20.23%)p 3.94( 79.77%) + -0.0001 -0.4486 -0.0315 0.0044 0.8041 + 0.0190 -0.0140 0.1826 -0.0054 -0.0031 + 0.3417 0.0221 -0.0062 + ( 67.05%) 0.8189* O166 s( 26.01%)p 2.84( 73.99%) + -0.0000 -0.5094 0.0254 0.0002 -0.7617 + 0.0299 0.0062 -0.1232 0.0159 -0.0005 + -0.3785 -0.0002 0.0062 + 160. (1.98694) BD ( 1) C165- H173 + ( 61.54%) 0.7845* C165 s( 26.48%)p 2.78( 73.52%) + 0.0002 0.5144 -0.0140 0.0011 -0.1220 + 0.0062 -0.0076 0.3563 -0.0061 0.0000 + 0.7702 0.0012 0.0103 + ( 38.46%) 0.6201* H173 s(100.00%) + 1.0000 0.0081 + 161. (1.98763) BD ( 1) C165- H174 + ( 61.03%) 0.7812* C165 s( 26.22%)p 2.81( 73.78%) + 0.0002 0.5119 -0.0129 -0.0004 0.4243 + -0.0011 -0.0022 -0.7435 0.0027 -0.0118 + 0.0691 0.0074 0.0009 + ( 38.97%) 0.6243* H174 s(100.00%) + 1.0000 0.0077 + 162. (1.99198) BD ( 1) O166- C167 + ( 67.24%) 0.8200* O166 s( 26.21%)p 2.82( 73.79%) + -0.0001 0.5107 -0.0362 -0.0008 -0.4675 + 0.0291 -0.0016 -0.5701 0.0160 0.0045 + 0.4394 0.0014 -0.0091 + ( 32.76%) 0.5724* C167 s( 20.93%)p 3.78( 79.07%) + 0.0003 0.4562 0.0351 -0.0032 0.5252 + -0.0007 -0.0066 0.5812 0.0215 -0.0156 + -0.4183 -0.0332 0.0131 + 163. (1.99376) BD ( 1) C167- H175 + ( 61.01%) 0.7811* C167 s( 26.88%)p 2.72( 73.12%) + -0.0002 -0.5183 0.0106 -0.0012 -0.4037 + 0.0122 -0.0026 0.7533 0.0077 0.0049 + -0.0243 0.0005 0.0019 + ( 38.99%) 0.6244* H175 s(100.00%) + -1.0000 -0.0072 + 164. (1.98766) BD ( 1) C167- H176 + ( 61.46%) 0.7839* C167 s( 25.44%)p 2.93( 74.56%) + 0.0002 0.5043 0.0029 0.0003 -0.7324 + 0.0094 -0.0067 -0.0602 -0.0018 -0.0050 + -0.4532 0.0066 0.0004 + ( 38.54%) 0.6208* H176 s(100.00%) + 1.0000 0.0022 + 165. (1.99345) BD ( 1) C167- H177 + ( 60.87%) 0.7802* C167 s( 26.86%)p 2.72( 73.14%) + 0.0003 0.5181 -0.0110 0.0002 -0.1543 + -0.0125 -0.0009 0.2995 -0.0071 0.0024 + 0.7859 0.0020 0.0031 + ( 39.13%) 0.6256* H177 s(100.00%) + 1.0000 0.0074 + 166. (1.99246) BD ( 1) C178- O179 + ( 32.41%) 0.5693* C178 s( 20.45%)p 3.89( 79.55%) + 0.0002 0.4510 0.0328 0.0041 -0.4739 + -0.0131 0.0106 -0.7523 -0.0339 0.0072 + 0.0521 0.0293 0.0024 + ( 67.59%) 0.8222* O179 s( 26.64%)p 2.75( 73.36%) + -0.0001 0.5152 -0.0306 -0.0006 0.4663 + -0.0157 -0.0010 0.7103 -0.0230 -0.0066 + -0.1031 -0.0143 0.0101 + 167. (1.98624) BD ( 1) C178- H184 + ( 62.09%) 0.7879* C178 s( 25.59%)p 2.91( 74.41%) + 0.0002 0.5058 0.0038 0.0010 0.1032 + 0.0019 0.0076 0.2939 -0.0033 -0.0044 + 0.8043 -0.0112 0.0046 + ( 37.91%) 0.6157* H184 s(100.00%) + 1.0000 0.0024 + 168. (1.99157) BD ( 1) C178- H185 + ( 60.97%) 0.7808* C178 s( 27.42%)p 2.65( 72.58%) + -0.0002 -0.5235 0.0108 0.0071 0.4368 + -0.0122 -0.0043 -0.5550 -0.0121 0.0082 + 0.4759 -0.0088 0.0013 + ( 39.03%) 0.6248* H185 s(100.00%) + -1.0000 -0.0084 + 169. (1.99385) BD ( 1) C178- H186 + ( 60.62%) 0.7786* C178 s( 26.61%)p 2.76( 73.39%) + 0.0002 0.5158 -0.0100 0.0038 0.7571 + 0.0071 0.0113 -0.1924 0.0068 -0.0039 + -0.3511 0.0084 -0.0033 + ( 39.38%) 0.6276* H186 s(100.00%) + 1.0000 0.0070 + 170. (1.99038) BD ( 1) O179- C180 + ( 66.62%) 0.8162* O179 s( 25.25%)p 2.96( 74.75%) + 0.0000 -0.5018 0.0252 -0.0005 0.2025 + -0.0161 -0.0005 0.3422 -0.0212 0.0029 + 0.7670 -0.0193 -0.0096 + ( 33.38%) 0.5778* C180 s( 20.21%)p 3.95( 79.79%) + -0.0002 -0.4484 -0.0317 0.0005 -0.2461 + -0.0050 -0.0032 -0.4064 0.0009 0.0068 + -0.7558 -0.0282 0.0060 + 171. (1.98351) BD ( 1) C180- C181 + ( 49.84%) 0.7060* C180 s( 27.42%)p 2.65( 72.58%) + -0.0004 -0.5234 -0.0165 -0.0053 0.4055 + -0.0038 -0.0119 0.7197 0.0032 -0.0023 + -0.2077 0.0004 0.0085 + ( 50.16%) 0.7082* C181 s( 27.71%)p 2.61( 72.29%) + -0.0004 -0.5261 -0.0175 -0.0019 -0.4222 + -0.0006 0.0010 -0.7027 0.0032 0.0148 + 0.2250 0.0040 0.0030 + 172. (1.98725) BD ( 1) C180- H187 + ( 61.27%) 0.7828* C180 s( 25.87%)p 2.87( 74.13%) + 0.0000 0.5083 -0.0173 0.0030 0.7176 + -0.0063 0.0130 -0.1636 0.0030 -0.0004 + -0.4465 -0.0026 -0.0059 + ( 38.73%) 0.6223* H187 s(100.00%) + 1.0000 0.0084 + 173. (1.98326) BD ( 1) C180- H188 + ( 61.70%) 0.7855* C180 s( 26.62%)p 2.76( 73.38%) + 0.0003 0.5157 -0.0131 -0.0067 -0.5098 + 0.0098 0.0042 0.5384 -0.0074 0.0013 + -0.4289 -0.0044 -0.0056 + ( 38.30%) 0.6189* H188 s(100.00%) + 1.0000 0.0088 + 174. (1.99022) BD ( 1) C181- O182 + ( 32.91%) 0.5737* C181 s( 19.94%)p 4.01( 80.06%) + 0.0001 0.4455 0.0313 -0.0019 -0.8577 + -0.0199 0.0119 0.1078 0.0156 -0.0028 + -0.2286 -0.0129 -0.0013 + ( 67.09%) 0.8191* O182 s( 25.56%)p 2.91( 74.44%) + -0.0000 0.5049 -0.0253 -0.0001 0.8096 + -0.0313 -0.0060 -0.1749 -0.0108 0.0055 + 0.2391 -0.0072 -0.0051 + 175. (1.98345) BD ( 1) C181- H189 + ( 61.88%) 0.7866* C181 s( 26.58%)p 2.76( 73.42%) + 0.0003 0.5153 -0.0145 -0.0025 0.0251 + 0.0055 -0.0023 -0.1297 -0.0052 -0.0090 + 0.8465 -0.0074 0.0062 + ( 38.12%) 0.6174* H189 s(100.00%) + 1.0000 0.0085 + 176. (1.98756) BD ( 1) C181- H190 + ( 61.24%) 0.7825* C181 s( 25.90%)p 2.86( 74.10%) + -0.0000 -0.5086 0.0164 -0.0023 -0.2897 + -0.0025 0.0013 0.6905 -0.0007 0.0117 + 0.4243 -0.0078 0.0060 + ( 38.76%) 0.6226* H190 s(100.00%) + -1.0000 -0.0079 + 177. (1.99299) BD ( 1) O182- C183 + ( 66.87%) 0.8177* O182 s( 25.95%)p 2.85( 74.05%) + 0.0001 -0.5082 0.0351 0.0005 0.4978 + -0.0307 0.0022 0.6929 -0.0128 -0.0094 + -0.1061 -0.0041 0.0058 + ( 33.13%) 0.5756* C183 s( 21.01%)p 3.76( 78.99%) + -0.0002 -0.4571 -0.0343 -0.0007 -0.5592 + -0.0017 0.0045 -0.6835 -0.0355 0.0182 + 0.0901 0.0181 0.0005 + 178. (1.99375) BD ( 1) C183- H191 + ( 61.14%) 0.7819* C183 s( 26.97%)p 2.71( 73.03%) + 0.0002 0.5192 -0.0115 0.0032 0.2845 + -0.0124 0.0037 -0.6434 -0.0045 -0.0071 + -0.4849 -0.0032 -0.0055 + ( 38.86%) 0.6234* H191 s(100.00%) + 1.0000 0.0074 + 179. (1.98801) BD ( 1) C183- H192 + ( 61.60%) 0.7849* C183 s( 25.42%)p 2.93( 74.58%) + 0.0002 0.5041 0.0034 -0.0009 -0.7776 + 0.0130 -0.0018 0.2639 -0.0057 -0.0037 + -0.2668 -0.0015 -0.0065 + ( 38.40%) 0.6197* H192 s(100.00%) + 1.0000 0.0024 + 180. (1.99327) BD ( 1) C183- H193 + ( 60.45%) 0.7775* C183 s( 26.70%)p 2.75( 73.30%) + 0.0002 0.5166 -0.0105 -0.0025 -0.0228 + -0.0102 0.0063 -0.2166 -0.0089 -0.0027 + 0.8279 -0.0004 0.0001 + ( 39.55%) 0.6289* H193 s(100.00%) + 1.0000 0.0080 + 181. (1.99857) CR ( 1) C 1 s(100.00%) + 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 + 182. (1.99969) CR ( 1) O 2 s(100.00%) + 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0000 + 0.0001 -0.0000 0.0000 + 183. (1.99845) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0003 -0.0000 -0.0000 -0.0001 + -0.0000 0.0000 -0.0001 -0.0000 0.0000 + -0.0001 0.0000 0.0000 + 184. (1.99842) CR ( 1) C 4 s(100.00%) + 1.0000 -0.0003 -0.0000 -0.0000 0.0001 + 0.0000 -0.0000 0.0000 0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 185. (1.99969) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0001 0.0000 -0.0000 + 0.0001 0.0000 -0.0000 + 186. (1.99856) CR ( 1) C 6 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 + 187. (1.99863) CR ( 1)Li 17 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 188. (1.99967) CR ( 1) O 18 s(100.00%) + 1.0000 -0.0000 -0.0000 -0.0000 -0.0001 + -0.0000 -0.0000 0.0001 -0.0000 -0.0000 + 0.0001 0.0000 -0.0000 + 189. (1.99967) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0001 + 0.0000 0.0000 -0.0001 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 190. (1.99849) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0003 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0001 0.0000 -0.0000 + 0.0002 0.0000 -0.0000 + 191. (1.99855) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0001 -0.0000 0.0000 + -0.0001 -0.0000 0.0000 + 192. (1.99865) CR ( 1) C 22 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 193. (1.99864) CR ( 1) C 23 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 194. (1.99872) CR ( 1) C 34 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 + 195. (1.99968) CR ( 1) O 35 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 0.0000 0.0001 + 0.0000 -0.0000 -0.0001 0.0000 0.0000 + 0.0002 0.0000 -0.0000 + 196. (1.99860) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0002 + -0.0000 -0.0000 -0.0001 -0.0000 0.0000 + 0.0000 0.0000 -0.0000 + 197. (1.99857) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0001 + 0.0000 -0.0000 0.0002 0.0000 -0.0000 + 0.0002 -0.0000 -0.0000 + 198. (1.99969) CR ( 1) O 38 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0002 0.0000 -0.0000 + 0.0001 0.0000 0.0000 + 199. (1.99870) CR ( 1) C 39 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0001 + 0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 + 200. (1.99872) CR ( 1) C 50 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 + 201. (1.99968) CR ( 1) O 51 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 0.0000 -0.0002 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 + 202. (1.99854) CR ( 1) C 52 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0001 + -0.0000 0.0000 -0.0000 -0.0000 -0.0000 + 0.0002 -0.0000 -0.0000 + 203. (1.99858) CR ( 1) C 53 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 0.0001 + 0.0000 0.0000 0.0003 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 + 204. (1.99969) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 0.0000 -0.0002 + -0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0001 0.0000 -0.0000 + 205. (1.99869) CR ( 1) C 55 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0000 0.0000 0.0000 + 206. (1.99862) CR ( 1) C 66 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 -0.0000 0.0000 + 207. (1.99968) CR ( 1) O 67 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 0.0000 + 208. (1.99847) CR ( 1) C 68 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0003 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + -0.0001 -0.0000 0.0000 + 209. (1.99843) CR ( 1) C 69 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0003 -0.0000 -0.0000 0.0001 + 0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0001 -0.0000 -0.0000 + 210. (1.99968) CR ( 1) O 70 s(100.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0001 + 0.0000 -0.0000 -0.0001 0.0000 0.0000 + -0.0000 -0.0000 0.0000 + 211. (1.99860) CR ( 1) C 71 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0000 + 0.0000 -0.0000 0.0000 -0.0000 -0.0000 + 0.0001 -0.0000 -0.0000 + 212. (1.99865) CR ( 1) C 82 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0001 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 0.0000 -0.0000 + 213. (1.99970) CR ( 1) O 83 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 0.0001 + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0002 0.0000 -0.0000 + 214. (1.99858) CR ( 1) C 84 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 0.0002 + -0.0000 -0.0000 0.0001 -0.0000 -0.0000 + 0.0001 0.0000 -0.0000 + 215. (1.99863) CR ( 1) C 85 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0001 + 0.0000 0.0000 0.0002 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 + 216. (1.99970) CR ( 1) O 86 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0001 0.0000 -0.0000 + -0.0001 0.0000 0.0000 + 217. (1.99870) CR ( 1) C 87 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0001 + -0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0000 + 218. (1.99873) CR ( 1) C 98 s(100.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0001 -0.0000 -0.0000 + 0.0000 -0.0000 0.0000 + 219. (1.99969) CR ( 1) O 99 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 -0.0001 + -0.0000 -0.0000 0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 + 220. (1.99857) CR ( 1) C100 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0002 + 0.0000 0.0000 0.0001 -0.0000 -0.0000 + -0.0001 -0.0000 -0.0000 + 221. (1.99863) CR ( 1) C101 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0002 0.0000 0.0000 + 0.0000 0.0000 -0.0000 + 222. (1.99970) CR ( 1) O102 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 -0.0000 -0.0001 + -0.0000 0.0000 -0.0001 -0.0000 0.0000 + 0.0001 0.0000 -0.0000 + 223. (1.99875) CR ( 1) C103 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 224. (1.99874) CR ( 1) C114 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + 0.0000 0.0000 0.0001 -0.0000 -0.0000 + -0.0000 -0.0000 0.0000 + 225. (1.99968) CR ( 1) O115 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 -0.0000 -0.0001 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + -0.0002 -0.0000 0.0000 + 226. (1.99861) CR ( 1) C116 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0002 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 0.0000 + 227. (1.99856) CR ( 1) C117 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0002 + -0.0000 -0.0000 0.0002 0.0000 -0.0000 + -0.0000 0.0000 0.0000 + 228. (1.99969) CR ( 1) O118 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0000 -0.0000 0.0000 0.0001 + 0.0000 0.0000 0.0001 0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 + 229. (1.99864) CR ( 1) C119 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0001 + -0.0000 0.0000 -0.0000 0.0000 -0.0000 + -0.0000 0.0000 0.0000 + 230. (1.99871) CR ( 1) C130 s(100.00%) + 1.0000 -0.0005 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 0.0000 0.0000 -0.0000 + 0.0000 0.0000 0.0000 + 231. (1.99970) CR ( 1) O131 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 0.0000 0.0001 + 0.0000 -0.0000 0.0001 0.0000 -0.0000 + -0.0002 -0.0000 0.0000 + 232. (1.99857) CR ( 1) C132 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0001 + 0.0000 -0.0000 0.0000 -0.0000 0.0000 + -0.0001 0.0000 0.0000 + 233. (1.99854) CR ( 1) C133 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 -0.0000 0.0001 0.0000 -0.0000 + 0.0003 0.0000 0.0000 + 234. (1.99967) CR ( 1) O134 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0001 0.0000 -0.0000 + -0.0000 0.0000 0.0000 + 235. (1.99871) CR ( 1) C135 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0005 -0.0000 0.0000 0.0001 + -0.0000 -0.0000 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 0.0000 + 236. (1.99868) CR ( 1) C146 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0005 -0.0000 0.0000 -0.0001 + 0.0000 0.0000 0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 + 237. (1.99967) CR ( 1) O147 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 238. (1.99853) CR ( 1) C148 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0002 -0.0000 -0.0000 + 0.0001 0.0000 0.0000 + 239. (1.99857) CR ( 1) C149 s(100.00%) + 1.0000 -0.0003 -0.0000 -0.0000 0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 0.0000 + 240. (1.99969) CR ( 1) O150 s(100.00%) + 1.0000 0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 0.0000 0.0000 -0.0000 + -0.0001 -0.0000 0.0000 + 241. (1.99873) CR ( 1) C151 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0005 -0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + -0.0000 -0.0000 0.0000 + 242. (1.99876) CR ( 1) C162 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0005 -0.0000 0.0000 0.0001 + -0.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0001 -0.0000 -0.0000 + 243. (1.99967) CR ( 1) O163 s(100.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0001 -0.0000 0.0000 + -0.0000 -0.0000 0.0000 + 244. (1.99859) CR ( 1) C164 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0001 + 0.0000 -0.0000 0.0002 -0.0000 0.0000 + -0.0001 -0.0000 0.0000 + 245. (1.99864) CR ( 1) C165 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0001 + -0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 + 246. (1.99968) CR ( 1) O166 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0001 0.0000 -0.0000 + 247. (1.99877) CR ( 1) C167 s(100.00%) + 1.0000 -0.0005 -0.0000 0.0000 -0.0000 + 0.0000 0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 -0.0000 + 248. (1.99875) CR ( 1) C178 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0001 + -0.0000 -0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0000 -0.0000 + 249. (1.99969) CR ( 1) O179 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 0.0000 0.0001 + 0.0000 0.0000 0.0000 -0.0000 -0.0000 + -0.0001 -0.0000 0.0000 + 250. (1.99862) CR ( 1) C180 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 -0.0000 0.0002 + -0.0000 -0.0000 0.0001 0.0000 -0.0000 + -0.0001 -0.0000 0.0000 + 251. (1.99865) CR ( 1) C181 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0004 -0.0000 0.0000 -0.0000 + 0.0000 -0.0000 -0.0002 0.0000 0.0000 + -0.0001 0.0000 -0.0000 + 252. (1.99970) CR ( 1) O182 s(100.00%)p 0.00( 0.00%) + 1.0000 -0.0000 -0.0000 -0.0000 0.0000 + 0.0000 -0.0000 -0.0001 -0.0000 0.0000 + -0.0000 -0.0000 -0.0000 + 253. (1.99880) CR ( 1) C183 s(100.00%) + 1.0000 -0.0004 -0.0000 -0.0000 -0.0001 + 0.0000 -0.0000 -0.0000 -0.0000 0.0000 + -0.0000 0.0000 0.0000 + 254. (1.95700) LP ( 1) O 2 s( 42.88%)p 1.33( 57.12%) + 0.0001 0.6545 0.0202 0.0008 0.4177 + 0.0128 -0.0013 -0.5579 -0.0102 -0.0018 + -0.2917 -0.0008 -0.0028 + 255. (1.91147) LP ( 2) O 2 s( 0.56%)p99.99( 99.44%) + 0.0000 0.0747 -0.0084 -0.0007 -0.6872 + -0.0185 0.0002 -0.0509 -0.0002 0.0000 + -0.7203 -0.0189 -0.0043 + 256. (1.95797) LP ( 1) O 5 s( 44.18%)p 1.26( 55.82%) + 0.0001 0.6642 0.0233 0.0011 -0.0069 + -0.0047 0.0030 -0.6369 -0.0139 0.0002 + -0.3904 -0.0022 -0.0015 + 257. (1.91874) LP ( 2) O 5 s( 0.52%)p99.99( 99.48%) + 0.0001 0.0720 -0.0021 -0.0009 0.1594 + 0.0063 0.0016 0.5664 0.0155 0.0010 + -0.8049 -0.0200 -0.0037 + 258. (1.95385) LP ( 1) O 18 s( 45.48%)p 1.20( 54.52%) + 0.0001 0.6740 0.0218 0.0005 0.3632 + -0.0001 0.0031 -0.0247 0.0023 0.0013 + -0.6422 -0.0171 -0.0006 + 259. (1.90705) LP ( 2) O 18 s( 0.44%)p99.99( 99.56%) + 0.0001 0.0663 -0.0052 -0.0020 0.6818 + 0.0150 0.0036 -0.5511 -0.0130 -0.0019 + 0.4759 0.0121 0.0008 + 260. (1.95304) LP ( 1) O 19 s( 45.37%)p 1.20( 54.63%) + 0.0001 0.6731 0.0249 0.0007 -0.1094 + 0.0049 -0.0027 0.7260 0.0105 -0.0000 + -0.0845 -0.0014 -0.0016 + 261. (1.90998) LP ( 2) O 19 s( 0.37%)p99.99( 99.63%) + 0.0001 0.0605 -0.0041 -0.0011 -0.9429 + -0.0249 -0.0052 -0.1649 -0.0079 0.0003 + 0.2817 0.0076 0.0013 + 262. (1.95009) LP ( 1) O 35 s( 48.19%)p 1.08( 51.81%) + 0.0002 0.6937 0.0251 -0.0003 -0.2565 + -0.0028 0.0005 0.4112 0.0038 -0.0016 + -0.5321 -0.0081 -0.0030 + 263. (1.90067) LP ( 2) O 35 s( 0.00%)p 1.00(100.00%) + -0.0000 0.0014 0.0039 0.0009 0.8051 + 0.0201 0.0046 0.5886 0.0149 0.0026 + 0.0685 0.0050 0.0011 + 264. (1.95567) LP ( 1) O 38 s( 48.13%)p 1.08( 51.87%) + 0.0001 0.6932 0.0283 0.0003 -0.1921 + -0.0059 -0.0035 -0.6843 -0.0093 -0.0013 + 0.1152 0.0111 0.0028 + 265. (1.90365) LP ( 2) O 38 s( 0.40%)p99.99( 99.60%) + 0.0001 0.0633 -0.0048 -0.0022 0.1221 + 0.0042 0.0009 -0.1360 0.0023 0.0017 + -0.9808 -0.0250 -0.0068 + 266. (1.95145) LP ( 1) O 51 s( 48.31%)p 1.07( 51.69%) + 0.0002 0.6946 0.0256 0.0002 0.7051 + 0.0068 0.0013 0.1382 0.0049 -0.0002 + 0.0239 0.0028 0.0011 + 267. (1.90548) LP ( 2) O 51 s( 0.19%)p99.99( 99.81%) + 0.0001 0.0430 -0.0043 -0.0015 0.1107 + 0.0031 -0.0003 -0.6497 -0.0188 -0.0038 + -0.7503 -0.0198 -0.0044 + 268. (1.94973) LP ( 1) O 54 s( 46.49%)p 1.15( 53.51%) + 0.0002 0.6814 0.0232 -0.0003 0.6141 + 0.0097 0.0014 -0.2687 -0.0035 -0.0007 + -0.2927 -0.0086 -0.0020 + 269. (1.90204) LP ( 2) O 54 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0079 0.0009 -0.0014 -0.4020 + -0.0094 -0.0012 -0.9152 -0.0215 -0.0037 + 0.0151 0.0041 -0.0018 + 270. (1.95282) LP ( 1) O 67 s( 44.63%)p 1.24( 55.37%) + 0.0001 0.6677 0.0216 0.0008 -0.4746 + -0.0058 -0.0027 -0.2724 -0.0072 -0.0023 + 0.5041 0.0104 0.0007 + 271. (1.91205) LP ( 2) O 67 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0168 0.0039 -0.0008 0.2859 + 0.0082 -0.0006 0.7174 0.0174 0.0042 + 0.6344 0.0192 0.0019 + 272. (1.95662) LP ( 1) O 70 s( 43.33%)p 1.31( 56.67%) + 0.0001 0.6579 0.0224 0.0005 -0.5194 + -0.0124 0.0024 0.3563 0.0023 0.0023 + 0.4119 0.0064 0.0028 + 273. (1.91333) LP ( 2) O 70 s( 0.53%)p99.99( 99.47%) + -0.0000 0.0723 -0.0075 -0.0005 0.7005 + 0.0231 0.0016 0.6876 0.0159 0.0048 + 0.1740 0.0065 0.0005 + 274. (1.95550) LP ( 1) O 83 s( 48.12%)p 1.08( 51.88%) + 0.0001 0.6932 0.0260 0.0006 -0.0242 + 0.0039 0.0026 -0.0624 0.0042 -0.0006 + -0.7171 -0.0110 -0.0022 + 275. (1.90736) LP ( 2) O 83 s( 0.23%)p99.99( 99.77%) + 0.0001 0.0480 -0.0039 -0.0024 -0.7347 + -0.0188 -0.0042 -0.6639 -0.0175 -0.0052 + 0.1284 0.0066 0.0017 + 276. (1.95913) LP ( 1) O 86 s( 48.37%)p 1.07( 51.63%) + 0.0001 0.6951 0.0249 0.0004 -0.0769 + -0.0026 -0.0022 -0.3610 0.0015 0.0012 + 0.6163 0.0134 0.0031 + 277. (1.90432) LP ( 2) O 86 s( 0.24%)p99.99( 99.76%) + 0.0001 0.0493 -0.0030 -0.0007 -0.0170 + -0.0008 -0.0001 -0.8354 -0.0186 -0.0051 + -0.5465 -0.0182 -0.0056 + 278. (1.96055) LP ( 1) O 99 s( 47.91%)p 1.09( 52.09%) + 0.0001 0.6917 0.0256 0.0005 0.1937 + -0.0023 -0.0008 0.0420 0.0021 0.0017 + 0.6938 0.0171 0.0047 + 279. (1.90577) LP ( 2) O 99 s( 0.78%)p99.99( 99.22%) + 0.0001 0.0885 -0.0027 -0.0018 0.9323 + 0.0196 0.0044 0.0200 -0.0005 0.0006 + -0.3492 -0.0123 -0.0038 + 280. (1.95282) LP ( 1) O102 s( 48.66%)p 1.06( 51.34%) + 0.0002 0.6970 0.0274 0.0003 0.3076 + -0.0006 0.0003 0.2289 0.0019 -0.0008 + -0.6052 -0.0075 -0.0009 + 281. (1.90361) LP ( 2) O102 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0053 -0.0021 -0.0004 0.6078 + 0.0177 0.0038 0.5851 0.0160 0.0037 + 0.5361 0.0161 0.0035 + 282. (1.95271) LP ( 1) O115 s( 47.85%)p 1.09( 52.15%) + 0.0002 0.6912 0.0272 0.0003 0.2059 + 0.0010 -0.0016 0.1115 -0.0007 -0.0018 + 0.6831 0.0069 0.0013 + 283. (1.90382) LP ( 2) O115 s( 0.26%)p99.99( 99.74%) + 0.0000 0.0511 0.0044 0.0015 -0.5607 + -0.0170 -0.0043 0.8257 0.0220 0.0051 + -0.0177 -0.0014 -0.0007 + 284. (1.95945) LP ( 1) O118 s( 47.79%)p 1.09( 52.21%) + 0.0001 0.6909 0.0248 0.0004 -0.0229 + 0.0017 0.0023 -0.4899 -0.0054 -0.0016 + -0.5303 -0.0168 -0.0046 + 285. (1.90346) LP ( 2) O118 s( 0.55%)p99.99( 99.45%) + 0.0001 0.0742 -0.0031 -0.0023 -0.3181 + -0.0083 -0.0010 -0.6369 -0.0117 -0.0033 + 0.6980 0.0179 0.0045 + 286. (1.95490) LP ( 1) O131 s( 48.58%)p 1.06( 51.42%) + 0.0002 0.6965 0.0263 -0.0003 -0.2533 + -0.0048 -0.0017 -0.3502 -0.0096 -0.0027 + 0.5721 0.0088 0.0007 + 287. (1.89557) LP ( 2) O131 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0166 -0.0025 -0.0008 -0.7472 + -0.0155 -0.0017 0.6618 0.0144 0.0024 + 0.0542 0.0030 0.0001 + 288. (1.95820) LP ( 1) O134 s( 46.53%)p 1.15( 53.47%) + 0.0001 0.6817 0.0250 -0.0000 0.0994 + 0.0038 0.0008 -0.6571 -0.0155 -0.0038 + 0.3044 0.0084 0.0023 + 289. (1.90386) LP ( 2) O134 s( 0.06%)p99.99( 99.94%) + 0.0000 0.0238 0.0055 0.0002 0.1255 + 0.0023 0.0025 -0.3804 -0.0024 0.0001 + -0.9156 -0.0228 -0.0041 + 290. (1.95819) LP ( 1) O147 s( 46.48%)p 1.15( 53.52%) + 0.0001 0.6814 0.0233 0.0001 -0.0688 + -0.0041 -0.0006 0.6943 0.0166 0.0042 + -0.2191 -0.0111 -0.0023 + 291. (1.90316) LP ( 2) O147 s( 0.10%)p99.99( 99.90%) + 0.0000 0.0305 -0.0059 -0.0010 -0.2653 + -0.0077 -0.0001 0.2386 0.0059 -0.0001 + 0.9334 0.0199 0.0040 + 292. (1.96116) LP ( 1) O150 s( 48.62%)p 1.06( 51.38%) + 0.0001 0.6968 0.0258 0.0003 -0.3252 + -0.0071 -0.0016 -0.1895 -0.0080 -0.0037 + 0.6098 0.0108 0.0028 + 293. (1.90272) LP ( 2) O150 s( 0.02%)p99.99( 99.98%) + -0.0000 0.0148 -0.0031 -0.0007 0.8870 + 0.0215 0.0052 0.0144 -0.0013 -0.0004 + 0.4607 0.0102 0.0018 + 294. (1.95430) LP ( 1) O163 s( 46.28%)p 1.16( 53.72%) + 0.0001 0.6799 0.0232 0.0004 0.0327 + 0.0011 -0.0001 0.6294 0.0101 0.0030 + 0.3737 0.0126 0.0040 + 295. (1.90571) LP ( 2) O163 s( 0.04%)p99.99( 99.96%) + -0.0000 0.0192 -0.0033 0.0011 0.2575 + 0.0081 0.0003 0.4679 0.0055 -0.0004 + -0.8448 -0.0230 -0.0077 + 296. (1.95279) LP ( 1) O166 s( 47.89%)p 1.09( 52.11%) + 0.0002 0.6914 0.0295 0.0008 -0.1938 + -0.0010 -0.0013 0.2886 -0.0038 -0.0025 + -0.6326 -0.0079 -0.0012 + 297. (1.90770) LP ( 2) O166 s( 0.15%)p99.99( 99.85%) + 0.0000 0.0385 -0.0024 -0.0004 -0.4022 + -0.0111 -0.0030 0.7582 0.0203 0.0056 + 0.5107 0.0186 0.0063 + 298. (1.95884) LP ( 1) O179 s( 47.88%)p 1.09( 52.12%) + 0.0001 0.6915 0.0265 0.0005 -0.1214 + 0.0032 0.0022 -0.3293 -0.0118 -0.0016 + 0.6306 0.0111 0.0039 + 299. (1.90325) LP ( 2) O179 s( 0.42%)p99.99( 99.58%) + 0.0001 0.0645 -0.0044 -0.0025 -0.8521 + -0.0194 -0.0052 0.5176 0.0127 0.0031 + 0.0362 -0.0034 -0.0017 + 300. (1.95700) LP ( 1) O182 s( 48.56%)p 1.06( 51.44%) + 0.0001 0.6962 0.0284 0.0005 -0.2108 + -0.0025 -0.0018 0.6139 0.0056 0.0005 + -0.3050 -0.0106 -0.0029 + 301. (1.90507) LP ( 2) O182 s( 0.17%)p99.99( 99.83%) + 0.0001 0.0412 -0.0033 -0.0009 -0.2241 + -0.0039 -0.0012 0.3315 0.0047 0.0005 + 0.9150 0.0275 0.0077 + 302. (0.11883) LP*( 1)Li 17 s( 99.69%)p 0.00( 0.31%) + 0.0000 0.9985 0.0000 -0.0000 -0.0015 + 0.0079 0.0011 -0.0255 -0.0471 -0.0065 + -0.0003 0.0108 0.0014 + 303. (0.00363) RY*( 1) C 1 s( 11.96%)p 7.36( 88.04%) + -0.0000 0.0029 0.3432 -0.0420 0.0347 + -0.7883 0.0146 -0.0038 -0.1082 0.0507 + -0.0298 0.4911 0.0359 + 304. (0.00173) RY*( 2) C 1 s( 34.98%)p 1.86( 65.02%) + -0.0000 0.0059 0.5357 0.2506 0.0060 + 0.2127 -0.0728 0.0034 0.5454 -0.4856 + -0.0141 0.1734 -0.1897 + 305. (0.00154) RY*( 3) C 1 s( 13.03%)p 6.68( 86.97%) + 0.0000 -0.0066 0.3510 0.0839 -0.0054 + 0.2863 -0.1750 -0.0190 -0.7100 0.0136 + 0.0092 0.1057 -0.4911 + 306. (0.00116) RY*( 4) C 1 s( 34.99%)p 1.86( 65.01%) + -0.0000 0.0041 0.5538 0.2079 0.0058 + 0.0776 0.1164 0.0002 -0.2126 0.1081 + -0.0085 -0.3559 0.6685 + 307. (0.00103) RY*( 5) C 1 s( 2.01%)p48.75( 97.99%) + 0.0000 -0.0122 -0.0589 0.1284 -0.0130 + -0.3096 0.6098 -0.0084 -0.1748 -0.4714 + 0.0155 -0.4313 -0.2701 + 308. (0.00086) RY*( 6) C 1 s( 3.26%)p29.72( 96.74%) + -0.0000 -0.0035 0.1137 0.1401 -0.0015 + 0.2315 0.6908 0.0010 0.1674 0.5495 + 0.0102 0.2771 -0.1729 + 309. (0.00067) RY*( 7) C 1 s( 16.31%)p 5.13( 83.69%) + 0.0000 -0.0012 0.0973 0.3919 -0.0075 + -0.3085 -0.3136 0.0076 0.2392 0.4605 + 0.0052 -0.4871 -0.3696 + 310. (0.00031) RY*( 8) C 1 s( 83.38%)p 0.20( 16.62%) + 0.0000 -0.0023 -0.3723 0.8338 -0.0084 + 0.0015 -0.0516 -0.0051 -0.1583 -0.1160 + 0.0099 0.3001 0.1863 + 311. (0.00904) RY*( 1) O 2 s( 0.16%)p99.99( 99.84%) + -0.0000 0.0024 0.0387 0.0091 -0.0236 + 0.6190 -0.0626 0.0044 0.1490 0.0158 + -0.0138 0.7667 -0.0161 + 312. (0.00600) RY*( 2) O 2 s( 5.06%)p18.75( 94.94%) + -0.0000 -0.0107 0.2238 0.0209 -0.0162 + 0.5359 -0.0225 0.0073 -0.7554 -0.0047 + 0.0056 -0.3001 -0.0277 + 313. (0.00454) RY*( 3) O 2 s( 0.62%)p99.99( 99.38%) + 0.0000 0.0041 0.0789 0.0033 -0.0278 + -0.5584 -0.0226 -0.0304 -0.5976 -0.0151 + 0.0275 0.5627 0.0704 + 314. (0.00298) RY*( 4) O 2 s( 93.92%)p 0.06( 6.08%) + -0.0000 0.0101 0.9683 -0.0385 -0.0184 + -0.1032 -0.0292 0.0223 0.2172 0.0269 + 0.0085 -0.0104 0.0207 + 315. (0.00032) RY*( 5) O 2 s( 1.58%)p62.46( 98.42%) + 0.0000 0.0057 0.0042 0.1253 -0.0031 + 0.0489 0.6287 0.0007 -0.0071 0.5414 + -0.0012 0.0116 0.5415 + 316. (0.00019) RY*( 6) O 2 s( 0.76%)p99.99( 99.24%) + -0.0000 -0.0068 0.0491 0.0715 0.0007 + -0.0106 0.7448 -0.0038 -0.0145 -0.2923 + 0.0006 0.0626 -0.5899 + 317. (0.00012) RY*( 7) O 2 s( 12.83%)p 6.79( 87.17%) + -0.0000 0.0028 -0.0030 0.3582 -0.0010 + -0.0606 -0.1996 -0.0002 -0.0138 0.7158 + 0.0057 0.0047 -0.5617 + 318. (0.00007) RY*( 8) O 2 s( 84.98%)p 0.18( 15.02%) + 319. (0.00525) RY*( 1) C 3 s( 5.77%)p16.34( 94.23%) + -0.0000 -0.0079 0.2399 0.0093 0.0080 + 0.3205 -0.0385 0.0309 -0.9036 0.0179 + -0.0073 -0.0136 -0.1413 + 320. (0.00377) RY*( 2) C 3 s( 1.81%)p54.37( 98.19%) + -0.0000 -0.0014 0.1341 -0.0090 -0.0022 + -0.9253 -0.0320 0.0185 -0.2676 -0.0227 + 0.0220 -0.1838 -0.1344 + 321. (0.00361) RY*( 3) C 3 s( 2.36%)p41.32( 97.64%) + 0.0000 0.0083 0.1378 0.0677 -0.0233 + -0.1185 0.0259 -0.0078 0.0367 -0.0300 + 0.0046 0.9079 -0.3668 + 322. (0.00209) RY*( 4) C 3 s( 2.69%)p36.14( 97.31%) + 0.0000 -0.0141 -0.0528 0.1547 0.0176 + 0.1141 0.0706 0.0140 0.1106 -0.7108 + -0.0123 -0.2629 -0.6065 + 323. (0.00172) RY*( 5) C 3 s( 46.37%)p 1.16( 53.63%) + 0.0000 -0.0102 0.5869 -0.3452 -0.0022 + 0.0050 -0.2550 0.0215 0.0877 -0.5247 + -0.0010 0.0947 0.4227 + 324. (0.00136) RY*( 6) C 3 s( 17.38%)p 4.75( 82.62%) + 0.0000 0.0057 0.4031 -0.1061 -0.0025 + 0.0194 0.8984 -0.0037 0.0775 0.0815 + -0.0073 -0.0776 -0.0018 + 325. (0.00084) RY*( 7) C 3 s( 28.98%)p 2.45( 71.02%) + 0.0000 0.0010 0.4723 -0.2583 -0.0004 + 0.1125 -0.3301 -0.0061 0.2684 0.4538 + -0.0107 -0.2294 -0.5078 + 326. (0.00051) RY*( 8) C 3 s( 94.59%)p 0.06( 5.41%) + 0.0000 -0.0045 0.4146 0.8797 -0.0050 + 0.0134 -0.1029 0.0186 0.1075 0.0644 + -0.0109 -0.0647 0.1516 + 327. (0.00478) RY*( 1) C 4 s( 7.05%)p13.18( 92.95%) + -0.0000 -0.0011 0.2653 -0.0117 -0.0195 + 0.7118 0.0945 0.0210 -0.5939 -0.1682 + 0.0119 -0.1414 -0.1094 + 328. (0.00275) RY*( 2) C 4 s( 8.50%)p10.77( 91.50%) + 0.0000 -0.0119 0.2770 -0.0900 -0.0131 + -0.5904 0.2499 0.0026 -0.5966 0.1225 + 0.0106 0.2724 -0.2419 + 329. (0.00233) RY*( 3) C 4 s( 35.81%)p 1.79( 64.19%) + -0.0000 0.0005 0.5517 -0.2317 -0.0059 + 0.1592 0.1026 0.0084 0.4707 -0.2436 + 0.0023 0.4788 -0.3094 + 330. (0.00187) RY*( 4) C 4 s( 12.50%)p 7.00( 87.50%) + 0.0000 -0.0153 0.3519 -0.0304 -0.0164 + -0.2402 0.4467 0.0120 0.1107 -0.4328 + 0.0094 -0.5049 0.4034 + 331. (0.00134) RY*( 5) C 4 s( 11.22%)p 7.91( 88.78%) + 0.0000 -0.0077 -0.2061 0.2640 -0.0105 + 0.0500 0.5476 0.0135 0.2002 0.1551 + -0.0073 -0.3085 -0.6525 + 332. (0.00123) RY*( 6) C 4 s( 25.01%)p 3.00( 74.99%) + 0.0000 0.0009 0.4997 0.0184 0.0056 + 0.1012 0.0110 0.0120 0.1304 0.8039 + 0.0030 -0.1985 0.1917 + 333. (0.00103) RY*( 7) C 4 s( 7.65%)p12.07( 92.35%) + 0.0000 0.0045 0.2542 -0.1088 0.0045 + -0.2130 -0.6250 0.0039 0.0058 -0.1389 + 0.0013 -0.5111 -0.4549 + 334. (0.00063) RY*( 8) C 4 s( 92.19%)p 0.08( 7.81%) + -0.0000 -0.0021 0.2584 0.9247 -0.0087 + -0.0579 -0.1645 0.0102 -0.0027 -0.1419 + 0.0121 0.1601 0.0399 + 335. (0.01027) RY*( 1) O 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 0.0010 0.0047 0.0065 + -0.1375 0.0079 0.0218 -0.6120 0.0222 + -0.0155 0.7779 -0.0083 + 336. (0.00642) RY*( 2) O 5 s( 8.20%)p11.19( 91.80%) + 0.0000 -0.0082 0.2852 0.0245 0.0123 + 0.1527 0.0492 0.0128 -0.7543 0.0020 + 0.0109 -0.5679 -0.0171 + 337. (0.00535) RY*( 3) O 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0040 -0.0012 0.0024 0.0450 + 0.9760 -0.0077 -0.0090 0.0420 -0.0292 + 0.0062 0.2064 -0.0070 + 338. (0.00311) RY*( 4) O 5 s( 90.49%)p 0.11( 9.51%) + 0.0000 0.0116 0.9495 -0.0562 0.0007 + -0.0421 0.0880 0.0298 0.2269 0.0298 + 0.0196 0.1686 0.0591 + 339. (0.00028) RY*( 5) O 5 s( 0.31%)p99.99( 99.69%) + -0.0000 0.0013 -0.0234 0.0506 0.0004 + -0.0081 -0.0355 0.0014 -0.0306 -0.5156 + -0.0041 -0.0017 0.8537 + 340. (0.00023) RY*( 6) O 5 s( 0.66%)p99.99( 99.34%) + 0.0000 0.0088 -0.0162 0.0789 0.0031 + 0.0298 -0.2987 0.0045 -0.0111 0.8211 + 0.0032 -0.0193 0.4782 + 341. (0.00016) RY*( 7) O 5 s( 2.30%)p42.54( 97.70%) + 0.0000 0.0012 0.1148 0.0989 0.0013 + -0.0154 -0.9402 0.0021 -0.0140 -0.2398 + -0.0003 -0.0002 -0.1873 + 342. (0.00006) RY*( 8) O 5 s( 97.91%)p 0.02( 2.09%) + 343. (0.00344) RY*( 1) C 6 s( 12.55%)p 6.97( 87.45%) + 0.0000 -0.0006 0.3528 0.0325 0.0179 + -0.8358 0.1348 0.0236 -0.0497 -0.1304 + 0.0216 -0.2478 -0.2748 + 344. (0.00209) RY*( 2) C 6 s( 3.92%)p24.52( 96.08%) + 0.0000 -0.0140 -0.1041 0.1678 0.0305 + 0.1893 -0.2350 0.0062 -0.6985 0.2078 + 0.0089 -0.4490 -0.3688 + 345. (0.00162) RY*( 3) C 6 s( 18.25%)p 4.48( 81.75%) + 0.0000 -0.0025 0.4184 -0.0862 0.0169 + 0.1524 -0.3290 0.0050 -0.0525 -0.4436 + 0.0111 -0.4513 0.5315 + 346. (0.00142) RY*( 4) C 6 s( 68.25%)p 0.47( 31.75%) + 0.0000 -0.0058 0.7331 -0.3808 0.0011 + 0.2298 -0.0803 0.0055 -0.0952 0.2947 + 0.0021 0.3164 -0.2494 + 347. (0.00103) RY*( 5) C 6 s( 0.38%)p99.99( 99.62%) + -0.0000 0.0140 0.0537 0.0274 -0.0140 + -0.2227 0.2152 0.0021 -0.2377 0.6591 + -0.0010 -0.0583 0.6369 + 348. (0.00085) RY*( 6) C 6 s( 13.49%)p 6.41( 86.51%) + 0.0000 -0.0031 0.0030 0.3673 0.0071 + -0.2735 -0.7796 0.0095 0.0023 0.1030 + 0.0109 0.4059 0.0834 + 349. (0.00059) RY*( 7) C 6 s( 3.72%)p25.87( 96.28%) + 0.0000 -0.0033 0.0682 0.1804 0.0049 + -0.0104 0.3084 -0.0028 -0.6179 -0.4511 + 0.0021 0.5062 0.1614 + 350. (0.00035) RY*( 8) C 6 s( 79.37%)p 0.26( 20.63%) + 0.0000 -0.0033 0.3794 0.8061 0.0113 + 0.2539 0.2497 0.0061 0.2427 0.0858 + 0.0057 -0.0910 -0.0684 + 351. (0.00227) RY*( 1) H 7 s(100.00%) + -0.0051 1.0000 + 352. (0.00288) RY*( 1) H 8 s(100.00%) + -0.0071 1.0000 + 353. (0.00291) RY*( 1) H 9 s(100.00%) + -0.0071 1.0000 + 354. (0.00232) RY*( 1) H 10 s(100.00%) + -0.0073 1.0000 + 355. (0.00303) RY*( 1) H 11 s(100.00%) + -0.0061 1.0000 + 356. (0.00237) RY*( 1) H 12 s(100.00%) + -0.0078 1.0000 + 357. (0.00259) RY*( 1) H 13 s(100.00%) + -0.0077 1.0000 + 358. (0.00372) RY*( 1) H 14 s(100.00%) + -0.0085 1.0000 + 359. (0.00155) RY*( 1) H 15 s(100.00%) + -0.0041 1.0000 + 360. (0.00283) RY*( 1) H 16 s(100.00%) + -0.0072 1.0000 + 361. (0.00633) RY*( 1)Li 17 s( 0.02%)p99.99( 99.98%) + 0.0000 0.0122 -0.0079 -0.0015 -0.6059 + 0.0788 0.0233 0.6873 -0.0777 -0.0316 + 0.3826 0.0082 0.0099 + 362. (0.00506) RY*( 2)Li 17 s( 0.02%)p99.99( 99.98%) + 0.0000 0.0125 0.0017 0.0015 0.7634 + -0.0393 -0.0097 0.4135 0.0344 -0.0020 + 0.4778 0.1183 0.0295 + 363. (0.00477) RY*( 3)Li 17 s( 0.07%)p99.99( 99.93%) + 0.0000 0.0164 -0.0140 -0.0143 0.1791 + 0.0327 0.0043 0.5922 0.0171 0.0113 + -0.7816 -0.0560 -0.0310 + 364. (0.00184) RY*( 4)Li 17 s( 0.20%)p99.99( 99.80%) + 0.0000 0.0032 0.0023 0.0446 0.0072 + 0.8566 -0.0281 -0.0478 0.3277 -0.0163 + -0.0200 0.3909 -0.0168 + 365. (0.00167) RY*( 5)Li 17 s( 0.31%)p99.99( 99.69%) + 0.0000 0.0467 0.0140 0.0272 -0.0279 + -0.0658 -0.0071 0.0399 0.8285 0.0235 + 0.0794 -0.5447 -0.0168 + 366. (0.00139) RY*( 6)Li 17 s( 0.37%)p99.99( 99.63%) + 0.0000 0.0173 -0.0315 0.0486 -0.1255 + -0.4997 0.0210 0.0260 0.4342 0.0173 + -0.0682 0.7258 -0.0977 + 367. (0.00053) RY*( 7)Li 17 s( 92.78%)p 0.08( 7.22%) + 0.0000 -0.0011 0.9618 0.0517 -0.0033 + -0.0223 0.0975 0.0090 0.0113 -0.2203 + -0.0220 0.0304 0.1099 + 368. (0.00040) RY*( 8)Li 17 s( 88.93%)p 0.12( 11.07%) + 0.0000 -0.0032 -0.0993 0.9378 0.0080 + -0.0222 -0.1623 0.0057 -0.0486 -0.2817 + -0.0140 -0.0399 0.0157 + 369. (0.00032) RY*( 9)Li 17 s( 5.20%)p18.22( 94.80%) + 0.0000 -0.0007 -0.0304 0.2260 0.0245 + 0.0400 0.9261 -0.0107 -0.0236 0.2234 + 0.0129 -0.0269 -0.1916 + 370. (0.00030) RY*(10)Li 17 s( 1.17%)p84.15( 98.83%) + 0.0000 -0.0017 0.0941 -0.0538 0.0212 + 0.0235 -0.1484 -0.0008 -0.0548 -0.1663 + 0.0424 -0.0572 -0.9641 + 371. (0.00027) RY*(11)Li 17 s( 11.25%)p 7.89( 88.75%) + 0.0000 0.0046 0.2320 0.2421 -0.0193 + 0.0113 -0.2874 0.0218 -0.0445 0.8901 + 0.0183 -0.0002 -0.0970 + 372. (0.00851) RY*( 1) O 18 s( 0.43%)p99.99( 99.57%) + -0.0000 -0.0015 0.0657 -0.0001 -0.0114 + 0.6893 -0.0222 0.0099 -0.6033 0.0082 + -0.0190 0.3922 -0.0401 + 373. (0.00681) RY*( 2) O 18 s( 10.74%)p 8.31( 89.26%) + 0.0000 -0.0069 0.3273 0.0157 -0.0127 + 0.2504 0.0362 -0.0089 -0.2501 0.0087 + 0.0196 -0.8745 0.0222 + 374. (0.00450) RY*( 3) O 18 s( 0.25%)p99.99( 99.75%) + 0.0000 -0.0025 0.0487 0.0101 0.0221 + 0.6565 0.0127 0.0378 0.7507 0.0202 + 0.0130 -0.0084 -0.0179 + 375. (0.00307) RY*( 4) O 18 s( 87.97%)p 0.14( 12.03%) + 0.0000 0.0123 0.9370 -0.0385 -0.0115 + -0.1662 -0.0474 0.0041 0.0896 0.0182 + 0.0307 0.2774 0.0638 + 376. (0.00025) RY*( 5) O 18 s( 0.35%)p99.99( 99.65%) + -0.0000 -0.0037 0.0589 -0.0045 0.0009 + -0.0152 0.0425 -0.0004 0.0141 -0.7652 + -0.0019 -0.0085 -0.6392 + 377. (0.00020) RY*( 6) O 18 s( 3.45%)p27.98( 96.55%) + 0.0000 0.0032 -0.0045 0.1857 0.0029 + -0.0166 -0.8592 -0.0027 0.0098 0.2745 + 0.0032 -0.0485 -0.3862 + 378. (0.00011) RY*( 7) O 18 s( 7.17%)p12.95( 92.83%) + -0.0000 -0.0076 0.0530 0.2623 0.0012 + -0.0468 0.5049 -0.0025 -0.0034 0.5432 + -0.0017 0.0229 -0.6129 + 379. (0.00008) RY*( 8) O 18 s( 89.52%)p 0.12( 10.48%) + 380. (0.00930) RY*( 1) O 19 s( 0.34%)p99.99( 99.66%) + -0.0000 0.0016 0.0585 0.0014 0.0245 + -0.9258 0.0314 0.0089 -0.1709 0.0201 + -0.0072 0.3287 -0.0126 + 381. (0.00673) RY*( 2) O 19 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.0026 0.3815 0.0027 0.0018 + -0.0650 -0.0304 -0.0212 0.8949 -0.0087 + 0.0124 0.2182 -0.0111 + 382. (0.00479) RY*( 3) O 19 s( 4.79%)p19.89( 95.21%) + 0.0000 0.0011 0.2181 0.0177 -0.0108 + -0.3286 0.0156 -0.0163 0.1054 -0.0206 + -0.0438 -0.9107 -0.0266 + 383. (0.00312) RY*( 4) O 19 s( 79.44%)p 0.26( 20.56%) + 0.0000 0.0112 0.8902 -0.0422 0.0043 + 0.1679 0.0063 -0.0350 -0.3959 -0.0509 + 0.0054 0.1095 -0.0691 + 384. (0.00023) RY*( 5) O 19 s( 17.30%)p 4.78( 82.70%) + 0.0000 0.0024 0.0809 0.4080 -0.0021 + 0.0211 0.4976 -0.0023 -0.0057 0.3181 + 0.0011 0.0002 0.6912 + 385. (0.00016) RY*( 6) O 19 s( 0.91%)p99.99( 99.09%) + 0.0000 0.0041 -0.0495 0.0812 -0.0045 + 0.0227 0.8023 -0.0013 0.0353 -0.3867 + 0.0023 0.0210 -0.4422 + 386. (0.00014) RY*( 7) O 19 s( 2.29%)p42.69( 97.71%) + 0.0000 0.0072 -0.0084 0.1509 0.0030 + -0.0250 -0.1862 -0.0056 -0.0110 -0.8629 + -0.0018 0.0122 0.4437 + 387. (0.00005) RY*( 8) O 19 s( 80.21%)p 0.25( 19.79%) + 388. (0.00302) RY*( 1) C 20 s( 32.36%)p 2.09( 67.64%) + 0.0000 -0.0077 0.5688 0.0005 -0.0318 + 0.2752 0.0478 -0.0174 0.4755 -0.0790 + 0.0157 -0.5914 -0.1213 + 389. (0.00203) RY*( 2) C 20 s( 14.09%)p 6.10( 85.91%) + 0.0000 -0.0015 0.3723 -0.0470 -0.0057 + 0.6026 0.0755 -0.0133 0.0204 -0.0899 + 0.0194 0.6897 -0.0750 + 390. (0.00183) RY*( 3) C 20 s( 8.08%)p11.37( 91.92%) + -0.0000 0.0097 0.2590 -0.1169 -0.0021 + -0.6676 0.0592 0.0048 0.4992 0.0403 + 0.0012 0.3916 -0.2565 + 391. (0.00091) RY*( 4) C 20 s( 19.10%)p 4.24( 80.90%) + 0.0000 -0.0004 0.4303 -0.0764 -0.0052 + -0.2385 0.6799 -0.0011 -0.5207 -0.0231 + 0.0074 -0.0796 0.1084 + 392. (0.00066) RY*( 5) C 20 s( 3.92%)p24.51( 96.08%) + 0.0000 -0.0115 -0.0109 0.1973 -0.0002 + -0.0526 0.1424 0.0027 0.3469 -0.2167 + -0.0011 0.1059 0.8714 + 393. (0.00059) RY*( 6) C 20 s( 6.00%)p15.67( 94.00%) + 0.0000 0.0025 0.2064 0.1317 0.0008 + -0.1900 -0.3942 0.0047 -0.2556 -0.8229 + 0.0066 -0.0015 -0.0769 + 394. (0.00039) RY*( 7) C 20 s( 30.22%)p 2.31( 69.78%) + 0.0000 -0.0115 0.4380 -0.3320 -0.0051 + -0.1142 -0.5801 0.0082 -0.2372 0.4009 + 0.0054 0.0028 0.3622 + 395. (0.00025) RY*( 8) C 20 s( 86.13%)p 0.16( 13.87%) + 0.0000 -0.0016 0.2226 0.9010 -0.0076 + -0.0784 -0.1181 0.0020 -0.1047 0.3141 + 0.0045 0.0585 -0.0740 + 396. (0.00506) RY*( 1) C 21 s( 10.68%)p 8.36( 89.32%) + -0.0000 -0.0045 0.3243 -0.0406 0.0158 + -0.2314 0.0678 -0.0244 0.6185 0.0734 + 0.0282 -0.6579 0.1123 + 397. (0.00235) RY*( 2) C 21 s( 0.37%)p99.99( 99.63%) + -0.0000 0.0011 -0.0009 0.0610 -0.0109 + -0.7983 -0.1035 -0.0079 -0.5390 0.0205 + 0.0063 -0.2239 0.0836 + 398. (0.00149) RY*( 3) C 21 s( 65.60%)p 0.52( 34.40%) + 0.0000 -0.0032 0.8097 -0.0202 0.0109 + 0.3338 -0.0849 -0.0187 -0.4348 -0.0268 + 0.0017 -0.1546 -0.1056 + 399. (0.00122) RY*( 4) C 21 s( 11.69%)p 7.55( 88.31%) + 0.0000 -0.0018 0.3406 0.0305 0.0017 + -0.1921 -0.4374 -0.0108 0.2427 0.1532 + 0.0027 0.5270 0.5428 + 400. (0.00087) RY*( 5) C 21 s( 2.71%)p35.95( 97.29%) + 0.0000 -0.0174 -0.0751 0.1453 0.0062 + -0.0166 -0.7369 0.0011 0.1454 -0.4984 + -0.0006 -0.1009 -0.3871 + 401. (0.00066) RY*( 6) C 21 s( 14.24%)p 6.02( 85.76%) + -0.0000 0.0026 -0.1935 0.3239 0.0048 + 0.2970 -0.0123 0.0062 -0.1777 -0.3958 + -0.0028 -0.3140 0.6945 + 402. (0.00053) RY*( 7) C 21 s( 12.84%)p 6.79( 87.16%) + -0.0000 0.0100 -0.2200 0.2827 0.0021 + 0.2382 -0.4069 0.0082 -0.1051 0.7513 + 0.0022 -0.2707 -0.0234 + 403. (0.00032) RY*( 8) C 21 s( 81.77%)p 0.22( 18.23%) + 0.0000 -0.0028 0.1744 0.8873 0.0027 + -0.1231 0.2782 -0.0070 0.1214 -0.0171 + 0.0070 0.1812 -0.2044 + 404. (0.00287) RY*( 1) C 22 s( 31.69%)p 2.16( 68.31%) + 0.0000 -0.0021 0.5628 0.0117 -0.0024 + 0.2129 -0.1057 -0.0433 0.6042 0.1853 + -0.0289 0.4616 -0.1067 + 405. (0.00137) RY*( 2) C 22 s( 2.56%)p38.01( 97.44%) + 0.0000 -0.0087 -0.0515 0.1514 -0.0017 + -0.8563 -0.1656 -0.0031 0.4211 -0.1781 + -0.0236 -0.0620 0.0151 + 406. (0.00105) RY*( 3) C 22 s( 14.32%)p 5.98( 85.68%) + -0.0000 0.0025 0.3748 -0.0517 0.0035 + -0.3711 -0.2287 -0.0109 -0.6590 0.1180 + 0.0121 0.4619 -0.0701 + 407. (0.00079) RY*( 4) C 22 s( 8.50%)p10.77( 91.50%) + -0.0000 0.0050 0.2620 -0.1277 -0.0014 + -0.1776 0.5693 -0.0031 -0.0315 0.0989 + -0.0027 -0.2629 -0.6924 + 408. (0.00057) RY*( 5) C 22 s( 16.44%)p 5.08( 83.56%) + 0.0000 -0.0047 -0.1828 0.3619 0.0048 + -0.0181 0.6166 -0.0080 -0.0203 -0.3591 + 0.0023 0.5594 0.1129 + 409. (0.00043) RY*( 6) C 22 s( 40.17%)p 1.49( 59.83%) + 0.0000 -0.0132 0.6027 -0.1957 0.0018 + -0.0009 0.1883 -0.0028 -0.0581 -0.5019 + -0.0088 -0.3023 0.4649 + 410. (0.00032) RY*( 7) C 22 s( 1.96%)p49.97( 98.04%) + 0.0000 -0.0039 0.0005 0.1400 0.0009 + 0.2164 -0.4087 -0.0012 -0.0453 -0.7001 + -0.0024 0.0216 -0.5233 + 411. (0.00015) RY*( 8) C 22 s( 84.26%)p 0.19( 15.74%) + 0.0000 0.0005 0.2712 0.8769 -0.0020 + 0.0700 -0.0478 0.0021 -0.1219 0.1977 + -0.0065 -0.3083 0.0345 + 412. (0.00404) RY*( 1) C 23 s( 9.03%)p10.08( 90.97%) + 0.0000 -0.0006 0.2996 -0.0233 -0.0019 + -0.0393 0.1669 0.0352 -0.6683 0.1266 + 0.0419 -0.6432 -0.0302 + 413. (0.00143) RY*( 2) C 23 s( 38.47%)p 1.60( 61.53%) + -0.0000 0.0026 0.6056 -0.1343 -0.0146 + -0.5839 0.0363 -0.0088 -0.1395 -0.1286 + 0.0077 0.4593 -0.1603 + 414. (0.00120) RY*( 3) C 23 s( 23.64%)p 3.23( 76.36%) + 0.0000 0.0026 0.4388 -0.2094 0.0062 + 0.1408 -0.3032 0.0092 0.5243 0.2895 + 0.0056 -0.3425 -0.4192 + 415. (0.00090) RY*( 4) C 23 s( 10.95%)p 8.13( 89.05%) + 0.0000 -0.0041 0.2815 0.1740 0.0107 + 0.2434 0.8026 0.0109 0.3192 -0.2820 + 0.0048 -0.0666 -0.0317 + 416. (0.00067) RY*( 5) C 23 s( 12.29%)p 7.14( 87.71%) + 0.0000 -0.0168 0.3468 -0.0478 0.0026 + 0.1670 -0.3921 0.0116 0.0792 -0.5870 + 0.0040 -0.1721 0.5612 + 417. (0.00045) RY*( 6) C 23 s( 2.45%)p39.78( 97.55%) + 0.0000 -0.0028 0.0797 0.1348 0.0042 + 0.5672 -0.1996 0.0073 -0.3577 -0.3246 + 0.0068 0.2802 -0.5494 + 418. (0.00032) RY*( 7) C 23 s( 66.37%)p 0.51( 33.63%) + 0.0000 -0.0002 -0.0517 0.8130 -0.0020 + -0.3726 -0.1933 0.0073 0.1300 -0.1923 + 0.0054 -0.2428 -0.2172 + 419. (0.00020) RY*( 8) C 23 s( 36.73%)p 1.72( 63.27%) + 0.0000 -0.0012 0.3762 0.4751 0.0012 + 0.2991 -0.0614 0.0074 -0.0705 0.5631 + 0.0027 0.2914 0.3641 + 420. (0.00250) RY*( 1) H 24 s(100.00%) + -0.0078 1.0000 + 421. (0.00250) RY*( 1) H 25 s(100.00%) + -0.0085 1.0000 + 422. (0.00200) RY*( 1) H 26 s(100.00%) + -0.0070 1.0000 + 423. (0.00238) RY*( 1) H 27 s(100.00%) + -0.0075 1.0000 + 424. (0.00254) RY*( 1) H 28 s(100.00%) + -0.0040 1.0000 + 425. (0.00230) RY*( 1) H 29 s(100.00%) + -0.0066 1.0000 + 426. (0.00247) RY*( 1) H 30 s(100.00%) + -0.0069 1.0000 + 427. (0.00284) RY*( 1) H 31 s(100.00%) + -0.0054 1.0000 + 428. (0.00213) RY*( 1) H 32 s(100.00%) + -0.0065 1.0000 + 429. (0.00215) RY*( 1) H 33 s(100.00%) + -0.0059 1.0000 + 430. (0.00255) RY*( 1) C 34 s( 24.73%)p 3.04( 75.27%) + 0.0000 -0.0056 0.4960 -0.0348 0.0316 + -0.5547 0.0446 -0.0407 0.5501 -0.0890 + 0.0021 -0.1670 -0.3194 + 431. (0.00149) RY*( 2) C 34 s( 13.95%)p 6.17( 86.05%) + 0.0000 -0.0181 -0.1279 0.3505 -0.0003 + 0.3711 0.6139 -0.0098 0.5554 0.1007 + -0.0045 -0.0461 0.1585 + 432. (0.00102) RY*( 3) C 34 s( 17.33%)p 4.77( 82.67%) + -0.0000 0.0041 0.3956 0.1294 -0.0020 + 0.0982 0.0238 -0.0012 -0.0106 0.1540 + 0.0183 0.8855 -0.0911 + 433. (0.00047) RY*( 4) C 34 s( 6.28%)p14.93( 93.72%) + 0.0000 -0.0011 0.0564 0.2441 0.0050 + -0.4114 -0.0338 -0.0142 0.0073 -0.3132 + 0.0015 0.1233 0.8082 + 434. (0.00033) RY*( 5) C 34 s( 37.85%)p 1.64( 62.15%) + 0.0000 -0.0110 0.5032 -0.3538 0.0084 + 0.3391 -0.2252 -0.0034 0.1374 0.4360 + -0.0045 -0.2336 0.4383 + 435. (0.00022) RY*( 6) C 34 s( 28.03%)p 2.57( 71.97%) + -0.0000 0.0018 -0.3380 0.4075 -0.0031 + -0.2553 -0.4461 0.0045 0.2166 0.6388 + -0.0018 0.0227 -0.0059 + 436. (0.00020) RY*( 7) C 34 s( 1.38%)p71.53( 98.62%) + 0.0000 -0.0068 0.1145 -0.0250 -0.0064 + -0.3858 0.5941 -0.0009 -0.4691 0.5006 + -0.0014 -0.1090 0.0430 + 437. (0.00014) RY*( 8) C 34 s( 70.39%)p 0.42( 29.61%) + 0.0000 0.0000 0.4429 0.7125 0.0009 + 0.2145 -0.1285 -0.0075 -0.3192 -0.1056 + -0.0046 -0.3212 -0.1315 + 438. (0.00915) RY*( 1) O 35 s( 0.25%)p99.99( 99.75%) + 0.0000 0.0002 0.0500 0.0049 -0.0180 + 0.8024 -0.0476 -0.0170 0.5882 -0.0594 + -0.0010 -0.0312 -0.0164 + 439. (0.00828) RY*( 2) O 35 s( 32.78%)p 2.05( 67.22%) + 0.0000 0.0003 0.5721 0.0235 0.0127 + -0.4072 -0.0114 -0.0171 0.4749 -0.0184 + 0.0220 -0.5278 -0.0282 + 440. (0.00546) RY*( 3) O 35 s( 0.92%)p99.99( 99.08%) + 0.0000 -0.0002 0.0958 -0.0075 0.0264 + 0.3884 0.0256 -0.0267 -0.5745 -0.0002 + -0.0242 -0.7117 -0.0261 + 441. (0.00303) RY*( 4) O 35 s( 65.44%)p 0.53( 34.56%) + 0.0000 0.0125 0.8081 -0.0346 0.0085 + 0.1865 -0.0212 -0.0216 -0.3072 -0.0704 + 0.0236 0.4578 0.0186 + 442. (0.00018) RY*( 5) O 35 s( 5.00%)p18.98( 95.00%) + -0.0000 -0.0040 0.0213 0.2226 0.0001 + 0.0082 -0.8020 0.0045 -0.0306 0.5276 + -0.0027 0.0066 -0.1654 + 443. (0.00012) RY*( 6) O 35 s( 0.39%)p99.99( 99.61%) + -0.0000 -0.0052 0.0612 -0.0131 -0.0065 + 0.0493 0.5501 -0.0009 0.0328 0.7009 + -0.0012 0.0444 -0.4435 + 444. (0.00008) RY*( 7) O 35 s( 5.17%)p18.35( 94.83%) + 445. (0.00005) RY*( 8) O 35 s( 89.84%)p 0.11( 10.16%) + 446. (0.00260) RY*( 1) C 36 s( 37.45%)p 1.67( 62.55%) + 0.0000 -0.0066 0.6118 -0.0125 -0.0037 + -0.2739 -0.0025 -0.0053 0.0560 0.0188 + 0.0396 -0.7383 -0.0150 + 447. (0.00220) RY*( 2) C 36 s( 4.62%)p20.65( 95.38%) + 0.0000 -0.0061 0.2009 0.0762 0.0087 + 0.9092 -0.0044 0.0042 0.2228 0.2339 + 0.0155 -0.1479 -0.0233 + 448. (0.00126) RY*( 3) C 36 s( 24.78%)p 3.04( 75.22%) + 0.0000 0.0049 0.4825 -0.1223 0.0029 + 0.1517 -0.2128 -0.0076 -0.7596 -0.0747 + 0.0042 0.2897 -0.1314 + 449. (0.00074) RY*( 4) C 36 s( 23.10%)p 3.33( 76.90%) + 0.0000 0.0040 0.4596 -0.1406 0.0063 + -0.2255 -0.1970 -0.0042 0.5162 0.3442 + 0.0073 0.5191 -0.1575 + 450. (0.00053) RY*( 5) C 36 s( 10.52%)p 8.50( 89.48%) + 0.0000 -0.0116 0.2136 0.2439 -0.0030 + -0.0373 0.9071 -0.0119 -0.0739 0.0692 + -0.0013 0.1832 -0.1630 + 451. (0.00043) RY*( 6) C 36 s( 12.41%)p 7.06( 87.59%) + 0.0000 -0.0022 -0.0082 0.3522 -0.0053 + -0.1190 -0.0587 -0.0022 -0.2331 0.6487 + 0.0038 0.0181 0.6186 + 452. (0.00020) RY*( 7) C 36 s( 18.90%)p 4.29( 81.10%) + 0.0000 -0.0095 0.3050 0.3096 0.0091 + 0.0656 -0.0283 -0.0064 0.2093 -0.6276 + 0.0056 0.2119 0.5684 + 453. (0.00011) RY*( 8) C 36 s( 68.11%)p 0.47( 31.89%) + -0.0000 0.0094 -0.0337 0.8245 -0.0019 + -0.0669 -0.2975 -0.0006 -0.0015 -0.0356 + -0.0018 -0.0076 -0.4739 + 454. (0.00282) RY*( 1) C 37 s( 40.31%)p 1.48( 59.69%) + 0.0000 -0.0106 0.6348 0.0092 0.0343 + -0.5328 0.0974 0.0272 -0.5312 -0.1194 + 0.0041 -0.0503 0.0510 + 455. (0.00220) RY*( 2) C 37 s( 2.11%)p46.35( 97.89%) + 0.0000 -0.0111 -0.0876 0.1154 0.0023 + -0.3525 0.1077 0.0000 0.2030 -0.0253 + 0.0104 0.8885 0.1074 + 456. (0.00138) RY*( 3) C 37 s( 34.90%)p 1.87( 65.10%) + 0.0000 0.0070 0.5560 -0.1994 0.0004 + -0.0069 -0.0870 0.0110 0.7242 -0.3250 + 0.0027 -0.0757 -0.0863 + 457. (0.00104) RY*( 4) C 37 s( 8.46%)p10.81( 91.54%) + 0.0000 -0.0064 -0.1041 0.2716 -0.0020 + -0.5770 -0.1989 -0.0011 0.3489 0.5341 + -0.0112 -0.3337 0.1564 + 458. (0.00056) RY*( 5) C 37 s( 14.32%)p 5.98( 85.68%) + 0.0000 -0.0037 0.0583 0.3739 0.0020 + 0.1402 0.7652 0.0037 0.1517 -0.0767 + -0.0057 -0.1700 0.4402 + 459. (0.00041) RY*( 6) C 37 s( 23.88%)p 3.19( 76.12%) + 0.0000 -0.0130 0.4223 0.2454 -0.0025 + 0.4553 -0.4119 0.0110 -0.0729 0.3364 + -0.0020 0.2096 0.4710 + 460. (0.00017) RY*( 7) C 37 s( 27.05%)p 2.70( 72.95%) + 0.0000 0.0050 0.2561 0.4526 0.0026 + 0.1680 0.2008 0.0094 0.0274 0.3359 + 0.0024 0.1007 -0.7329 + 461. (0.00009) RY*( 8) C 37 s( 48.88%)p 1.05( 51.12%) + 462. (0.00794) RY*( 1) O 38 s( 5.28%)p17.94( 94.72%) + -0.0000 0.0081 0.2294 -0.0112 -0.0014 + 0.1633 -0.0062 0.0078 -0.1873 0.0381 + 0.0222 -0.9391 0.0392 + 463. (0.00654) RY*( 2) O 38 s( 35.54%)p 1.81( 64.46%) + -0.0000 -0.0007 0.5960 0.0139 0.0105 + -0.1240 0.0241 0.0333 -0.7378 0.0418 + -0.0146 0.2684 -0.0951 + 464. (0.00311) RY*( 3) O 38 s( 0.13%)p99.99( 99.87%) + -0.0000 -0.0008 0.0359 -0.0070 -0.0428 + -0.9730 0.0162 0.0152 0.1232 -0.0067 + -0.0069 -0.1845 0.0191 + 465. (0.00264) RY*( 4) O 38 s( 54.49%)p 0.84( 45.51%) + -0.0000 0.0149 0.7366 -0.0451 0.0047 + 0.0921 0.0473 0.0340 0.6334 0.1022 + -0.0052 0.0674 -0.1644 + 466. (0.00015) RY*( 5) O 38 s( 3.58%)p26.93( 96.42%) + 0.0000 -0.0013 -0.0097 0.1890 0.0009 + 0.0152 0.5894 -0.0054 0.0016 -0.6940 + 0.0036 -0.0495 -0.3638 + 467. (0.00008) RY*( 6) O 38 s( 6.33%)p14.79( 93.67%) + 468. (0.00008) RY*( 7) O 38 s( 28.84%)p 2.47( 71.16%) + 469. (0.00005) RY*( 8) O 38 s( 65.58%)p 0.52( 34.42%) + 470. (0.00261) RY*( 1) C 39 s( 31.20%)p 2.21( 68.80%) + 0.0000 -0.0082 0.5583 0.0138 -0.0278 + 0.3214 -0.2623 0.0472 -0.7109 -0.0658 + -0.0065 0.0568 -0.0053 + 471. (0.00141) RY*( 2) C 39 s( 13.20%)p 6.58( 86.80%) + 0.0000 -0.0165 -0.1931 0.3073 -0.0032 + 0.0095 -0.1191 0.0006 -0.0628 0.2483 + -0.0075 0.7596 0.4596 + 472. (0.00117) RY*( 3) C 39 s( 16.58%)p 5.03( 83.42%) + -0.0000 0.0047 0.4019 -0.0650 0.0211 + 0.5793 -0.0521 0.0067 0.6318 -0.2264 + 0.0049 0.2031 0.0601 + 473. (0.00048) RY*( 4) C 39 s( 11.63%)p 7.60( 88.37%) + 0.0000 -0.0024 -0.1842 0.2870 0.0051 + 0.5853 0.2356 0.0046 -0.0445 0.6086 + -0.0040 -0.3365 0.0008 + 474. (0.00036) RY*( 5) C 39 s( 19.09%)p 4.24( 80.91%) + 0.0000 -0.0106 0.4250 -0.1008 -0.0079 + -0.1875 0.8448 0.0055 -0.0624 0.1147 + 0.0002 0.1628 0.1287 + 475. (0.00016) RY*( 6) C 39 s( 33.86%)p 1.95( 66.14%) + -0.0000 0.0060 -0.2820 0.5090 0.0043 + 0.2142 0.3336 -0.0010 -0.1766 -0.6872 + -0.0009 -0.0252 0.0121 + 476. (0.00015) RY*( 7) C 39 s( 7.27%)p12.75( 92.73%) + 0.0000 -0.0081 0.2049 0.1752 -0.0008 + -0.1746 -0.1318 -0.0039 0.0950 -0.0654 + -0.0016 -0.4878 0.7926 + 477. (0.00009) RY*( 8) C 39 s( 67.09%)p 0.49( 32.91%) + 478. (0.00106) RY*( 1) H 40 s(100.00%) + -0.0019 1.0000 + 479. (0.00278) RY*( 1) H 41 s(100.00%) + -0.0085 1.0000 + 480. (0.00235) RY*( 1) H 42 s(100.00%) + -0.0070 1.0000 + 481. (0.00251) RY*( 1) H 43 s(100.00%) + -0.0081 1.0000 + 482. (0.00251) RY*( 1) H 44 s(100.00%) + -0.0083 1.0000 + 483. (0.00261) RY*( 1) H 45 s(100.00%) + -0.0086 1.0000 + 484. (0.00254) RY*( 1) H 46 s(100.00%) + -0.0081 1.0000 + 485. (0.00236) RY*( 1) H 47 s(100.00%) + -0.0070 1.0000 + 486. (0.00192) RY*( 1) H 48 s(100.00%) + -0.0049 1.0000 + 487. (0.00257) RY*( 1) H 49 s(100.00%) + -0.0071 1.0000 + 488. (0.00228) RY*( 1) C 50 s( 23.92%)p 3.18( 76.08%) + 0.0000 -0.0129 0.4685 0.1397 -0.0293 + 0.6163 0.1731 -0.0341 0.4536 -0.0723 + 0.0249 -0.3108 0.2020 + 489. (0.00138) RY*( 2) C 50 s( 18.76%)p 4.33( 81.24%) + -0.0000 0.0156 0.3774 -0.2119 -0.0101 + -0.4576 0.3660 0.0060 -0.1005 -0.3366 + -0.0003 -0.4998 -0.3095 + 490. (0.00101) RY*( 3) C 50 s( 7.81%)p11.81( 92.19%) + -0.0000 -0.0076 0.2705 -0.0698 -0.0073 + -0.5467 0.1656 0.0074 0.4633 0.2036 + -0.0024 0.3267 0.4824 + 491. (0.00042) RY*( 4) C 50 s( 24.09%)p 3.15( 75.91%) + 0.0000 -0.0042 0.3950 -0.2912 0.0049 + 0.2261 0.3545 -0.0046 -0.4513 0.5490 + 0.0067 0.2583 -0.1021 + 492. (0.00031) RY*( 5) C 50 s( 2.23%)p43.93( 97.77%) + 0.0000 -0.0055 0.1080 -0.1027 -0.0024 + -0.0977 -0.4199 -0.0036 -0.3661 0.2328 + -0.0029 -0.5288 0.5693 + 493. (0.00017) RY*( 6) C 50 s( 25.68%)p 2.89( 74.32%) + 0.0000 0.0011 0.4622 -0.2078 -0.0110 + -0.0465 -0.7071 -0.0101 0.2079 0.0611 + 0.0102 0.1380 -0.4179 + 494. (0.00011) RY*( 7) C 50 s( 38.10%)p 1.62( 61.90%) + -0.0000 0.0085 -0.0290 0.6165 -0.0025 + -0.2045 0.0392 0.0025 0.1387 0.6015 + -0.0065 -0.2992 -0.3241 + 495. (0.00006) RY*( 8) C 50 s( 59.34%)p 0.69( 40.66%) + 496. (0.00865) RY*( 1) O 51 s( 1.05%)p94.15( 98.95%) + 0.0000 -0.0016 0.1020 0.0101 -0.0064 + 0.1421 0.0167 -0.0205 0.6795 -0.0606 + -0.0183 0.7062 -0.0636 + 497. (0.00605) RY*( 2) O 51 s( 27.91%)p 2.58( 72.09%) + 0.0000 0.0010 0.5283 -0.0037 -0.0266 + 0.8198 -0.0033 -0.0031 -0.0301 -0.0248 + 0.0059 -0.2155 -0.0124 + 498. (0.00422) RY*( 3) O 51 s( 3.41%)p28.34( 96.59%) + 0.0000 0.0031 0.1843 0.0108 -0.0019 + 0.0280 -0.0098 -0.0350 -0.7225 -0.0328 + 0.0298 0.6626 0.0290 + 499. (0.00306) RY*( 4) O 51 s( 64.71%)p 0.55( 35.29%) + 0.0000 0.0123 0.8041 -0.0184 -0.0349 + -0.5493 -0.1023 -0.0047 0.0894 -0.1181 + -0.0055 -0.1067 -0.0784 + 500. (0.00014) RY*( 5) O 51 s( 3.82%)p25.21( 96.18%) + 0.0000 0.0073 -0.0377 0.1915 -0.0049 + 0.0362 -0.8894 -0.0033 0.0391 0.0608 + -0.0013 0.0204 0.4047 + 501. (0.00010) RY*( 6) O 51 s( 9.39%)p 9.65( 90.61%) + 502. (0.00006) RY*( 7) O 51 s( 0.38%)p99.99( 99.62%) + 503. (0.00004) RY*( 8) O 51 s( 89.14%)p 0.12( 10.86%) + 504. (0.00307) RY*( 1) C 52 s( 34.07%)p 1.94( 65.93%) + 0.0000 -0.0088 0.5767 -0.0896 -0.0347 + 0.7570 0.0178 0.0145 -0.2591 0.0143 + -0.0169 0.0827 -0.1002 + 505. (0.00218) RY*( 2) C 52 s( 10.18%)p 8.83( 89.82%) + 0.0000 -0.0111 0.2832 0.1464 -0.0118 + -0.3370 0.1013 0.0079 -0.1739 0.3695 + 0.0052 0.7708 0.1149 + 506. (0.00151) RY*( 3) C 52 s( 16.86%)p 4.93( 83.14%) + 0.0000 -0.0158 -0.1916 0.3628 -0.0014 + 0.4094 -0.3743 -0.0024 0.5515 0.1534 + -0.0046 0.2235 0.3821 + 507. (0.00089) RY*( 4) C 52 s( 46.83%)p 1.14( 53.17%) + 0.0000 -0.0034 0.6823 0.0535 -0.0140 + -0.3135 -0.0021 -0.0042 0.3676 -0.3690 + -0.0043 -0.1908 0.3541 + 508. (0.00082) RY*( 5) C 52 s( 12.45%)p 7.03( 87.55%) + 0.0000 -0.0060 -0.1359 0.3256 0.0012 + -0.0139 -0.3474 -0.0058 -0.5968 -0.5378 + -0.0062 0.1042 0.3133 + 509. (0.00040) RY*( 6) C 52 s( 13.05%)p 6.66( 86.95%) + -0.0000 0.0127 -0.0738 0.3534 -0.0039 + 0.0918 0.3738 0.0035 0.2766 -0.5366 + 0.0051 0.3435 -0.4888 + 510. (0.00030) RY*( 7) C 52 s( 22.74%)p 3.40( 77.26%) + 0.0000 0.0032 0.2435 0.4100 -0.0086 + -0.1881 -0.5717 -0.0081 -0.0138 0.2036 + -0.0028 -0.1891 -0.5769 + 511. (0.00014) RY*( 8) C 52 s( 43.73%)p 1.29( 56.27%) + 0.0000 0.0020 0.0204 0.6610 0.0009 + 0.0522 0.5117 -0.0049 -0.1743 0.2914 + -0.0096 -0.3842 0.1873 + 512. (0.00384) RY*( 1) C 53 s( 2.19%)p44.71( 97.81%) + 0.0000 -0.0166 0.0842 0.1204 -0.0126 + 0.4524 0.2390 -0.0077 0.1185 0.1929 + 0.0368 -0.8052 0.1233 + 513. (0.00260) RY*( 2) C 53 s( 4.96%)p19.16( 95.04%) + -0.0000 0.0000 0.1891 -0.1176 0.0207 + 0.4743 0.0702 0.0000 -0.8321 -0.0556 + 0.0167 0.1556 0.0087 + 514. (0.00190) RY*( 3) C 53 s( 44.95%)p 1.22( 55.05%) + 0.0000 0.0061 0.6586 -0.1249 -0.0134 + -0.5747 0.1253 0.0228 -0.1972 -0.2247 + 0.0094 -0.3297 -0.0758 + 515. (0.00077) RY*( 4) C 53 s( 11.99%)p 7.34( 88.01%) + -0.0000 0.0057 0.3179 -0.1371 -0.0012 + 0.4246 -0.3356 -0.0021 0.3608 -0.6721 + 0.0203 0.0517 0.0464 + 516. (0.00044) RY*( 5) C 53 s( 30.07%)p 2.33( 69.93%) + 0.0000 -0.0042 0.4436 0.3223 0.0063 + 0.1537 0.6068 0.0063 0.2713 0.1270 + 0.0056 0.4503 0.1220 + 517. (0.00042) RY*( 6) C 53 s( 41.77%)p 1.39( 58.23%) + 0.0000 -0.0111 0.3769 0.5249 0.0057 + 0.0626 -0.6079 0.0039 -0.0275 0.3848 + 0.0124 0.0243 -0.2433 + 518. (0.00024) RY*( 7) C 53 s( 1.80%)p54.55( 98.20%) + 0.0000 -0.0055 0.1158 -0.0676 -0.0005 + -0.1093 -0.2577 0.0076 -0.0420 0.1733 + 0.0018 0.0424 0.9328 + 519. (0.00017) RY*( 8) C 53 s( 62.22%)p 0.61( 37.78%) + -0.0000 0.0129 -0.2624 0.7438 -0.0008 + -0.1375 0.0743 -0.0016 -0.2193 -0.5126 + -0.0022 -0.0992 0.1808 + 520. (0.01095) RY*( 1) O 54 s( 0.22%)p99.99( 99.78%) + -0.0000 0.0034 0.0466 0.0041 0.0120 + -0.5235 0.0130 0.0203 -0.8276 0.0564 + 0.0051 0.1865 0.0087 + 521. (0.00725) RY*( 2) O 54 s( 23.05%)p 3.34( 76.95%) + -0.0000 -0.0018 0.4801 0.0026 -0.0225 + 0.6756 0.0201 0.0133 -0.4687 -0.0046 + 0.0112 -0.3036 0.0023 + 522. (0.00463) RY*( 3) O 54 s( 14.23%)p 6.03( 85.77%) + 0.0000 0.0046 0.3773 0.0005 -0.0321 + -0.4962 -0.0606 0.0120 0.1623 0.0027 + -0.0337 -0.7606 -0.0242 + 523. (0.00407) RY*( 4) O 54 s( 62.04%)p 0.61( 37.96%) + -0.0000 0.0109 0.7876 0.0037 -0.0166 + -0.1428 -0.0306 0.0067 0.2527 -0.0496 + 0.0234 0.5388 0.0284 + 524. (0.00015) RY*( 5) O 54 s( 1.32%)p74.87( 98.68%) + -0.0000 -0.0094 0.0365 0.1085 0.0043 + -0.0365 0.8909 -0.0025 0.0282 -0.0703 + -0.0016 -0.0097 -0.4312 + 525. (0.00011) RY*( 6) O 54 s( 0.33%)p99.99( 99.67%) + 0.0000 0.0006 0.0340 0.0461 -0.0023 + 0.0323 -0.1535 -0.0027 0.0420 0.8774 + 0.0015 0.0343 -0.4464 + 526. (0.00005) RY*( 7) O 54 s( 98.62%)p 0.01( 1.38%) + 527. (0.00005) RY*( 8) O 54 s( 0.05%)p99.99( 99.95%) + 528. (0.00232) RY*( 1) C 55 s( 23.70%)p 3.22( 76.30%) + 0.0000 -0.0041 0.4815 0.0722 -0.0414 + 0.6599 0.0884 0.0187 -0.4122 -0.1393 + -0.0217 0.2212 -0.2809 + 529. (0.00162) RY*( 2) C 55 s( 7.12%)p13.04( 92.88%) + -0.0000 0.0134 0.1999 -0.1764 0.0060 + -0.6225 -0.0672 0.0029 -0.4560 -0.4963 + 0.0132 0.2822 -0.0508 + 530. (0.00088) RY*( 3) C 55 s( 9.25%)p 9.81( 90.75%) + -0.0000 -0.0017 0.3018 0.0375 -0.0062 + -0.2006 0.2872 0.0046 0.5336 0.2128 + 0.0161 0.6264 -0.2493 + 531. (0.00044) RY*( 4) C 55 s( 13.33%)p 6.50( 86.67%) + -0.0000 -0.0043 -0.2114 0.2977 -0.0060 + -0.0574 -0.3177 -0.0026 -0.4313 0.5648 + 0.0039 0.4663 0.1999 + 532. (0.00038) RY*( 5) C 55 s( 7.12%)p13.04( 92.88%) + 0.0000 -0.0000 0.2667 0.0096 -0.0112 + 0.1753 -0.6813 0.0041 0.3682 -0.2956 + -0.0044 0.1921 0.4169 + 533. (0.00020) RY*( 6) C 55 s( 45.81%)p 1.18( 54.19%) + 0.0000 -0.0074 0.5926 -0.3269 -0.0044 + -0.1218 0.1952 0.0035 -0.1218 0.4103 + -0.0082 -0.2298 0.5029 + 534. (0.00010) RY*( 7) C 55 s( 45.92%)p 1.18( 54.08%) + -0.0000 0.0060 0.0226 0.6773 0.0046 + -0.0173 0.4541 -0.0046 -0.0023 -0.2997 + 0.0020 0.0348 0.4931 + 535. (0.00004) RY*( 8) C 55 s( 47.66%)p 1.10( 52.34%) + 536. (0.00131) RY*( 1) H 56 s(100.00%) + -0.0024 1.0000 + 537. (0.00251) RY*( 1) H 57 s(100.00%) + -0.0071 1.0000 + 538. (0.00247) RY*( 1) H 58 s(100.00%) + -0.0071 1.0000 + 539. (0.00226) RY*( 1) H 59 s(100.00%) + -0.0076 1.0000 + 540. (0.00302) RY*( 1) H 60 s(100.00%) + -0.0078 1.0000 + 541. (0.00142) RY*( 1) H 61 s(100.00%) + -0.0040 1.0000 + 542. (0.00217) RY*( 1) H 62 s(100.00%) + -0.0074 1.0000 + 543. (0.00205) RY*( 1) H 63 s(100.00%) + -0.0060 1.0000 + 544. (0.00227) RY*( 1) H 64 s(100.00%) + -0.0060 1.0000 + 545. (0.00233) RY*( 1) H 65 s(100.00%) + -0.0068 1.0000 + 546. (0.00291) RY*( 1) C 66 s( 20.58%)p 3.86( 79.42%) + 0.0000 -0.0036 0.4495 0.0609 -0.0027 + 0.2315 -0.1828 0.0340 -0.5939 0.0251 + -0.0404 0.5894 0.0610 + 547. (0.00153) RY*( 2) C 66 s( 38.78%)p 1.58( 61.22%) + -0.0000 0.0106 0.5686 -0.2538 0.0068 + 0.2774 0.1636 -0.0035 0.3395 0.2056 + -0.0055 -0.1905 0.5609 + 548. (0.00129) RY*( 3) C 66 s( 0.10%)p99.99( 99.90%) + 0.0000 -0.0044 0.0306 0.0025 -0.0195 + -0.8087 0.3040 0.0085 -0.0149 0.1190 + -0.0097 0.3297 0.3591 + 549. (0.00059) RY*( 4) C 66 s( 7.23%)p12.84( 92.77%) + -0.0000 0.0028 -0.1744 0.2046 0.0015 + 0.2315 -0.0573 0.0035 0.6506 -0.1074 + 0.0030 0.6591 0.0410 + 550. (0.00050) RY*( 5) C 66 s( 12.05%)p 7.30( 87.95%) + 0.0000 -0.0114 0.3357 0.0876 -0.0084 + -0.2692 -0.4253 0.0019 0.1300 -0.7601 + -0.0031 -0.1397 0.1093 + 551. (0.00038) RY*( 6) C 66 s( 5.86%)p16.07( 94.14%) + 0.0000 -0.0079 0.2412 0.0188 0.0041 + 0.1141 0.7897 0.0061 -0.0151 -0.4340 + -0.0040 0.0517 -0.3368 + 552. (0.00034) RY*( 7) C 66 s( 42.41%)p 1.36( 57.59%) + -0.0000 0.0069 -0.3299 0.5614 0.0038 + 0.2396 0.1963 -0.0008 -0.2544 -0.2070 + 0.0011 -0.1482 0.5920 + 553. (0.00017) RY*( 8) C 66 s( 72.93%)p 0.37( 27.07%) + 0.0000 -0.0025 0.4032 0.7528 -0.0010 + -0.1356 -0.0322 0.0081 0.1610 0.3498 + -0.0025 -0.1670 -0.2740 + 554. (0.00912) RY*( 1) O 67 s( 0.01%)p 1.00( 99.99%) + -0.0000 0.0031 0.0085 -0.0028 -0.0051 + 0.4517 -0.0232 -0.0201 0.7117 -0.0491 + -0.0160 0.5316 -0.0565 + 555. (0.00647) RY*( 2) O 67 s( 10.15%)p 8.85( 89.85%) + -0.0000 -0.0083 0.3178 0.0209 0.0152 + -0.4047 -0.0143 -0.0022 -0.3360 -0.0100 + -0.0154 0.7880 0.0107 + 556. (0.00417) RY*( 3) O 67 s( 16.14%)p 5.20( 83.86%) + 0.0000 0.0075 0.4015 0.0113 -0.0262 + -0.6501 -0.0036 0.0323 0.5888 0.0605 + -0.0280 -0.2434 -0.0616 + 557. (0.00298) RY*( 4) O 67 s( 73.03%)p 0.37( 26.97%) + 0.0000 0.0099 0.8527 -0.0557 0.0284 + 0.4534 0.0090 0.0005 -0.1596 0.0770 + -0.0156 -0.1773 0.0088 + 558. (0.00020) RY*( 5) O 67 s( 3.10%)p31.28( 96.90%) + 0.0000 0.0098 -0.0285 0.1734 0.0032 + 0.0173 0.8820 0.0000 -0.0080 0.3319 + -0.0031 0.0364 -0.2817 + 559. (0.00013) RY*( 6) O 67 s( 26.95%)p 2.71( 73.05%) + 0.0000 -0.0015 0.0897 0.5113 0.0020 + 0.0040 0.1867 0.0058 -0.0148 -0.8268 + 0.0008 -0.0599 -0.0908 + 560. (0.00010) RY*( 7) O 67 s( 0.04%)p99.99( 99.96%) + 561. (0.00007) RY*( 8) O 67 s( 70.47%)p 0.42( 29.53%) + 562. (0.00556) RY*( 1) C 68 s( 5.90%)p15.95( 94.10%) + 0.0000 -0.0084 0.2395 -0.0394 0.0376 + -0.8520 0.0571 -0.0140 0.2113 -0.0802 + -0.0059 0.3958 0.0491 + 563. (0.00272) RY*( 2) C 68 s( 1.12%)p88.42( 98.88%) + 0.0000 0.0020 0.0733 0.0762 0.0087 + -0.3228 -0.0166 0.0212 0.2720 -0.1143 + -0.0205 -0.8901 -0.0639 + 564. (0.00218) RY*( 3) C 68 s( 8.96%)p10.16( 91.04%) + 0.0000 0.0102 0.2979 -0.0277 -0.0166 + 0.3757 -0.0026 -0.0029 0.8605 -0.0484 + -0.0182 0.1515 0.0538 + 565. (0.00145) RY*( 4) C 68 s( 78.71%)p 0.27( 21.29%) + 0.0000 -0.0049 0.8581 -0.2252 0.0157 + 0.0987 -0.1658 -0.0094 -0.3268 0.1803 + -0.0062 -0.1151 0.1509 + 566. (0.00108) RY*( 5) C 68 s( 8.25%)p11.12( 91.75%) + 0.0000 -0.0202 0.1122 0.2637 0.0091 + 0.0326 -0.6634 -0.0079 -0.0662 -0.5114 + 0.0057 0.1095 -0.4453 + 567. (0.00056) RY*( 6) C 68 s( 6.14%)p15.28( 93.86%) + 0.0000 -0.0020 0.1809 -0.1695 -0.0051 + 0.0455 0.5171 -0.0001 -0.0387 0.0050 + -0.0021 0.0204 -0.8168 + 568. (0.00050) RY*( 7) C 68 s( 21.29%)p 3.70( 78.71%) + -0.0000 0.0034 0.2119 0.4099 -0.0015 + 0.1153 0.5105 -0.0107 -0.1651 -0.6310 + -0.0034 0.0105 0.2957 + 569. (0.00033) RY*( 8) C 68 s( 69.58%)p 0.44( 30.42%) + -0.0000 -0.0001 0.1451 0.8214 0.0167 + -0.0292 0.0238 -0.0042 0.0201 0.5346 + -0.0021 0.0387 -0.1217 + 570. (0.00545) RY*( 1) C 69 s( 12.94%)p 6.73( 87.06%) + -0.0000 -0.0116 0.3553 -0.0555 0.0061 + -0.4319 0.0469 0.0062 -0.0973 0.1793 + -0.0337 0.7976 0.0529 + 571. (0.00366) RY*( 2) C 69 s( 2.63%)p37.01( 97.37%) + -0.0000 0.0097 0.1615 0.0113 0.0158 + 0.6461 -0.1383 -0.0187 -0.6901 0.1831 + 0.0081 0.1629 -0.0128 + 572. (0.00262) RY*( 3) C 69 s( 20.22%)p 3.95( 79.78%) + 0.0000 0.0018 0.4416 -0.0844 0.0073 + -0.4814 0.0302 0.0148 -0.4697 0.0701 + 0.0110 -0.5505 0.1904 + 573. (0.00180) RY*( 4) C 69 s( 47.73%)p 1.10( 52.27%) + -0.0000 -0.0097 0.6788 -0.1282 -0.0002 + 0.3845 0.0360 0.0031 0.5120 0.1113 + -0.0211 -0.0888 0.3013 + 574. (0.00133) RY*( 5) C 69 s( 15.18%)p 5.59( 84.82%) + 0.0000 0.0095 0.3768 -0.0985 0.0129 + 0.0494 0.1769 -0.0039 -0.0473 -0.6101 + 0.0099 0.0176 -0.6629 + 575. (0.00100) RY*( 6) C 69 s( 8.32%)p11.02( 91.68%) + -0.0000 -0.0087 -0.0688 0.2799 0.0070 + 0.1008 0.7373 -0.0093 -0.1448 -0.3506 + -0.0174 0.0912 0.4587 + 576. (0.00089) RY*( 7) C 69 s( 0.34%)p99.99( 99.66%) + 0.0000 -0.0001 -0.0007 0.0582 -0.0004 + 0.0268 0.5919 0.0027 0.0584 0.6488 + 0.0080 -0.1243 -0.4535 + 577. (0.00041) RY*( 8) C 69 s( 92.59%)p 0.08( 7.41%) + 0.0000 -0.0025 0.2110 0.9388 0.0077 + -0.0504 -0.2261 0.0104 0.0646 0.0301 + -0.0165 -0.0347 -0.1171 + 578. (0.00995) RY*( 1) O 70 s( 0.22%)p99.99( 99.78%) + 0.0000 0.0012 0.0453 0.0109 0.0255 + -0.6531 0.0653 0.0139 -0.7268 0.0234 + 0.0025 -0.1933 0.0084 + 579. (0.00681) RY*( 2) O 70 s( 7.99%)p11.51( 92.01%) + 0.0000 -0.0072 0.2826 -0.0012 0.0157 + -0.6932 0.0200 -0.0022 0.5444 0.0374 + -0.0123 0.3751 0.0154 + 580. (0.00485) RY*( 3) O 70 s( 6.22%)p15.07( 93.78%) + 0.0000 0.0001 0.2471 0.0345 0.0203 + 0.2289 0.0218 -0.0329 -0.4130 -0.0639 + 0.0366 0.8408 0.0227 + 581. (0.00293) RY*( 4) O 70 s( 85.46%)p 0.17( 14.54%) + 0.0000 0.0113 0.9235 -0.0405 0.0225 + 0.1806 -0.0075 -0.0115 -0.0192 -0.0388 + -0.0188 -0.3305 -0.0257 + 582. (0.00021) RY*( 5) O 70 s( 2.83%)p34.30( 97.17%) + 0.0000 0.0089 -0.0333 0.1648 0.0045 + -0.0520 0.0418 0.0012 0.0225 -0.6999 + -0.0013 -0.0074 -0.6905 + 583. (0.00012) RY*( 6) O 70 s( 0.57%)p99.99( 99.43%) + 0.0000 0.0021 -0.0039 0.0752 0.0003 + 0.0545 0.9916 -0.0049 0.0474 0.0030 + -0.0030 -0.0210 0.0728 + 584. (0.00010) RY*( 7) O 70 s( 19.67%)p 4.08( 80.33%) + 585. (0.00006) RY*( 8) O 70 s( 76.91%)p 0.30( 23.09%) + 586. (0.00269) RY*( 1) C 71 s( 16.84%)p 4.94( 83.16%) + 0.0000 -0.0093 0.3987 0.0965 0.0321 + -0.6011 -0.0624 -0.0385 0.6658 -0.0320 + 0.0156 0.1386 -0.0127 + 587. (0.00186) RY*( 2) C 71 s( 18.78%)p 4.33( 81.22%) + -0.0000 0.0020 0.4325 -0.0265 0.0079 + 0.0131 0.0165 -0.0080 -0.0534 0.0456 + -0.0129 -0.8808 0.1755 + 588. (0.00143) RY*( 3) C 71 s( 6.28%)p14.93( 93.72%) + 0.0000 -0.0040 0.2498 -0.0194 0.0024 + 0.0452 -0.0135 -0.0092 -0.1032 0.9312 + 0.0069 0.2032 0.1256 + 589. (0.00090) RY*( 4) C 71 s( 40.50%)p 1.47( 59.50%) + 0.0000 0.0005 0.5305 -0.3516 0.0052 + -0.0444 -0.4596 -0.0021 -0.4089 -0.1942 + 0.0028 0.2032 -0.3682 + 590. (0.00057) RY*( 5) C 71 s( 0.69%)p99.99( 99.31%) + 0.0000 0.0014 0.0745 0.0371 0.0055 + 0.6230 -0.5689 0.0003 0.4492 -0.0569 + 0.0027 0.0577 0.2700 + 591. (0.00050) RY*( 6) C 71 s( 26.56%)p 2.76( 73.44%) + -0.0000 0.0026 -0.3433 0.3844 -0.0071 + -0.4331 -0.6486 0.0025 -0.2637 0.0922 + 0.0020 -0.1454 0.1639 + 592. (0.00041) RY*( 7) C 71 s( 15.60%)p 5.41( 84.40%) + 0.0000 0.0025 -0.0683 0.3890 0.0071 + 0.1871 -0.0681 -0.0052 0.1838 0.1944 + -0.0066 -0.2100 -0.8298 + 593. (0.00012) RY*( 8) C 71 s( 74.65%)p 0.34( 25.35%) + 0.0000 -0.0029 0.4254 0.7520 0.0021 + 0.1522 0.1883 -0.0022 -0.2639 -0.2060 + 0.0052 0.2314 0.1711 + 594. (0.00138) RY*( 1) H 72 s(100.00%) + -0.0029 1.0000 + 595. (0.00235) RY*( 1) H 73 s(100.00%) + -0.0068 1.0000 + 596. (0.00248) RY*( 1) H 74 s(100.00%) + -0.0065 1.0000 + 597. (0.00187) RY*( 1) H 75 s(100.00%) + -0.0072 1.0000 + 598. (0.00167) RY*( 1) H 76 s(100.00%) + -0.0039 1.0000 + 599. (0.00182) RY*( 1) H 77 s(100.00%) + -0.0053 1.0000 + 600. (0.00281) RY*( 1) H 78 s(100.00%) + -0.0075 1.0000 + 601. (0.00252) RY*( 1) H 79 s(100.00%) + -0.0068 1.0000 + 602. (0.00151) RY*( 1) H 80 s(100.00%) + -0.0024 1.0000 + 603. (0.00219) RY*( 1) H 81 s(100.00%) + -0.0065 1.0000 + 604. (0.00263) RY*( 1) C 82 s( 40.68%)p 1.46( 59.32%) + 0.0000 -0.0078 0.6358 -0.0503 0.0320 + -0.3843 0.1035 -0.0201 0.2009 -0.2709 + 0.0395 -0.5299 -0.1930 + 605. (0.00171) RY*( 2) C 82 s( 10.40%)p 8.61( 89.60%) + 0.0000 -0.0162 -0.0809 0.3118 -0.0027 + 0.1585 0.6184 -0.0063 0.5986 0.3527 + 0.0078 -0.0749 0.0045 + 606. (0.00124) RY*( 3) C 82 s( 3.85%)p24.96( 96.15%) + -0.0000 0.0148 0.1905 -0.0450 -0.0165 + -0.3267 0.0433 0.0175 0.2966 -0.1754 + 0.0062 0.7950 -0.3186 + 607. (0.00056) RY*( 4) C 82 s( 22.75%)p 3.40( 77.25%) + 0.0000 -0.0039 0.4509 0.1556 0.0050 + 0.0678 -0.4465 -0.0049 0.2952 0.2404 + 0.0145 0.1498 0.6331 + 608. (0.00029) RY*( 5) C 82 s( 29.61%)p 2.38( 70.39%) + 0.0000 -0.0055 0.4853 -0.2462 0.0028 + 0.7488 0.0655 0.0006 -0.1110 0.0925 + -0.0070 0.1049 -0.3271 + 609. (0.00021) RY*( 6) C 82 s( 0.68%)p99.99( 99.32%) + 0.0000 -0.0044 0.0708 -0.0424 0.0024 + -0.3239 -0.2103 -0.0001 -0.1528 0.8201 + 0.0009 -0.0556 -0.3808 + 610. (0.00014) RY*( 7) C 82 s( 27.89%)p 2.59( 72.11%) + -0.0000 0.0076 -0.1787 0.4969 -0.0021 + 0.2189 -0.5547 0.0008 0.3213 -0.1768 + -0.0034 -0.1508 -0.4563 + 611. (0.00011) RY*( 8) C 82 s( 64.03%)p 0.56( 35.97%) + 0.0000 -0.0006 0.2751 0.7514 -0.0013 + -0.0427 0.2216 -0.0077 -0.5358 -0.0313 + 0.0026 0.1433 0.0080 + 612. (0.00755) RY*( 1) O 83 s( 1.03%)p96.09( 98.97%) + -0.0000 0.0051 0.1002 -0.0155 0.0191 + -0.7245 0.0630 0.0168 -0.6470 0.0361 + -0.0041 0.2008 -0.0002 + 613. (0.00501) RY*( 2) O 83 s( 42.28%)p 1.37( 57.72%) + -0.0000 0.0009 0.6502 0.0044 -0.0007 + -0.0772 -0.0216 0.0008 -0.0496 -0.0752 + 0.0347 -0.7415 0.1080 + 614. (0.00363) RY*( 3) O 83 s( 0.05%)p99.99( 99.95%) + -0.0000 -0.0004 0.0086 0.0203 -0.0309 + -0.6578 -0.0266 0.0331 0.7468 0.0224 + -0.0020 0.0347 0.0688 + 615. (0.00249) RY*( 4) O 83 s( 51.94%)p 0.93( 48.06%) + 0.0000 0.0145 0.7191 -0.0455 0.0032 + 0.1736 -0.0642 -0.0004 0.1045 -0.0939 + 0.0312 0.6380 0.1364 + 616. (0.00012) RY*( 5) O 83 s( 0.04%)p99.99( 99.96%) + -0.0000 -0.0071 0.0195 -0.0006 0.0013 + -0.0676 -0.4735 0.0045 0.0008 -0.5872 + -0.0062 0.0021 -0.6527 + 617. (0.00007) RY*( 6) O 83 s( 3.84%)p25.05( 96.16%) + 618. (0.00008) RY*( 7) O 83 s( 7.87%)p11.70( 92.13%) + 619. (0.00004) RY*( 8) O 83 s( 92.76%)p 0.08( 7.24%) + 620. (0.00303) RY*( 1) C 84 s( 28.32%)p 2.53( 71.68%) + 0.0000 -0.0135 0.5320 0.0025 -0.0145 + 0.4567 -0.0184 0.0271 -0.3958 0.1100 + 0.0309 -0.5742 -0.0869 + 621. (0.00194) RY*( 2) C 84 s( 10.94%)p 8.14( 89.06%) + 0.0000 0.0057 0.2906 -0.1578 -0.0070 + -0.8002 -0.0206 -0.0017 -0.4181 -0.2240 + 0.0111 -0.1339 0.0823 + 622. (0.00141) RY*( 3) C 84 s( 34.67%)p 1.88( 65.33%) + -0.0000 0.0095 0.5637 -0.1701 0.0036 + 0.1020 -0.2092 0.0056 0.0004 -0.0363 + 0.0118 0.6629 -0.3977 + 623. (0.00096) RY*( 4) C 84 s( 2.88%)p33.73( 97.12%) + 0.0000 0.0009 0.1519 -0.0757 0.0052 + -0.2697 -0.2561 0.0118 0.6664 0.0987 + 0.0022 -0.4408 -0.4295 + 624. (0.00057) RY*( 5) C 84 s( 48.80%)p 1.05( 51.20%) + 0.0000 -0.0128 0.3655 0.5952 -0.0006 + -0.2207 0.3149 -0.0060 0.1496 0.5342 + 0.0137 0.1252 0.2013 + 625. (0.00042) RY*( 6) C 84 s( 13.14%)p 6.61( 86.86%) + 0.0000 -0.0048 0.3625 -0.0011 0.0080 + 0.1309 0.3587 0.0040 0.4136 -0.6481 + 0.0090 -0.0348 0.3610 + 626. (0.00015) RY*( 7) C 84 s( 11.53%)p 7.67( 88.47%) + -0.0000 0.0074 0.0838 0.3290 -0.0006 + 0.0403 -0.8129 0.0047 0.0433 -0.1154 + 0.0039 0.0167 0.4547 + 627. (0.00010) RY*( 8) C 84 s( 49.60%)p 1.02( 50.40%) + -0.0000 0.0104 -0.1344 0.6912 -0.0043 + -0.0177 0.0321 -0.0040 -0.1695 -0.4558 + 0.0004 -0.0295 -0.5150 + 628. (0.00312) RY*( 1) C 85 s( 35.94%)p 1.78( 64.06%) + 0.0000 -0.0113 0.5983 -0.0357 0.0319 + -0.5900 0.1214 0.0188 -0.2226 0.0138 + -0.0266 0.4646 0.1009 + 629. (0.00238) RY*( 2) C 85 s( 0.67%)p99.99( 99.33%) + 0.0000 -0.0025 0.0345 0.0744 -0.0044 + -0.1890 0.1192 0.0096 0.9078 0.0565 + 0.0028 0.0503 0.3367 + 630. (0.00119) RY*( 3) C 85 s( 0.22%)p99.99( 99.78%) + -0.0000 0.0043 0.0372 0.0282 -0.0033 + -0.6162 -0.1635 -0.0024 0.0469 -0.1387 + -0.0004 -0.6938 -0.2976 + 631. (0.00107) RY*( 4) C 85 s( 46.49%)p 1.15( 53.51%) + 0.0000 0.0071 0.6771 -0.0805 0.0030 + 0.4140 0.0662 0.0067 -0.0241 -0.2277 + -0.0147 -0.4467 0.3272 + 632. (0.00053) RY*( 5) C 85 s( 50.08%)p 1.00( 49.92%) + 0.0000 -0.0126 0.2109 0.6754 -0.0040 + 0.0776 -0.1649 -0.0040 -0.0496 0.6701 + -0.0107 -0.1156 -0.0304 + 633. (0.00042) RY*( 6) C 85 s( 7.10%)p13.09( 92.90%) + 0.0000 -0.0016 0.2664 0.0009 -0.0044 + 0.1628 -0.7474 0.0078 0.2619 -0.2382 + -0.0030 0.2737 -0.3789 + 634. (0.00019) RY*( 7) C 85 s( 36.02%)p 1.78( 63.98%) + -0.0000 0.0067 0.0538 0.5977 0.0026 + 0.0923 0.4594 0.0048 0.0740 -0.5101 + -0.0015 0.1063 -0.3785 + 635. (0.00013) RY*( 8) C 85 s( 23.36%)p 3.28( 76.64%) + -0.0000 0.0108 -0.2471 0.4153 -0.0001 + -0.1541 -0.3782 -0.0067 -0.2161 -0.3989 + 0.0034 0.0260 0.6269 + 636. (0.00670) RY*( 1) O 86 s( 0.60%)p99.99( 99.40%) + 0.0000 -0.0067 0.0766 0.0111 -0.0036 + -0.0441 -0.0128 -0.0154 0.6268 -0.0725 + -0.0230 0.7683 -0.0519 + 637. (0.00441) RY*( 2) O 86 s( 34.89%)p 1.87( 65.11%) + 0.0000 0.0016 0.5906 -0.0100 0.0051 + 0.0666 -0.0012 0.0173 -0.6456 0.0307 + -0.0227 0.4679 -0.0959 + 638. (0.00271) RY*( 3) O 86 s( 0.85%)p99.99( 99.15%) + -0.0000 0.0037 0.0916 0.0097 0.0435 + 0.9789 0.0063 -0.0035 0.1385 -0.0460 + 0.0013 -0.0746 -0.0664 + 639. (0.00217) RY*( 4) O 86 s( 58.32%)p 0.71( 41.68%) + 0.0000 0.0136 0.7632 -0.0220 -0.0096 + -0.1756 0.0080 0.0187 0.3981 -0.0496 + -0.0277 -0.4291 -0.1990 + 640. (0.00013) RY*( 5) O 86 s( 5.60%)p16.87( 94.40%) + 0.0000 0.0077 -0.0619 0.2282 -0.0001 + 0.0100 0.0720 0.0003 0.0544 0.8764 + -0.0060 0.0152 -0.4091 + 641. (0.00007) RY*( 6) O 86 s( 0.69%)p99.99( 99.31%) + 642. (0.00007) RY*( 7) O 86 s( 17.90%)p 4.59( 82.10%) + 643. (0.00005) RY*( 8) O 86 s( 80.98%)p 0.23( 19.02%) + 644. (0.00274) RY*( 1) C 87 s( 33.02%)p 2.03( 66.98%) + 0.0000 -0.0098 0.5745 -0.0026 -0.0363 + 0.3792 -0.2690 0.0262 -0.3524 -0.0560 + -0.0356 0.5494 0.1456 + 645. (0.00148) RY*( 2) C 87 s( 9.13%)p 9.95( 90.87%) + 0.0000 -0.0156 -0.1795 0.2427 -0.0055 + -0.0732 -0.0311 -0.0060 0.5358 0.5071 + -0.0019 0.5762 0.1614 + 646. (0.00116) RY*( 3) C 87 s( 9.69%)p 9.32( 90.31%) + -0.0000 0.0037 0.3096 -0.0328 0.0212 + 0.5160 -0.0876 0.0079 0.5984 -0.0522 + -0.0055 -0.4227 0.2985 + 647. (0.00056) RY*( 4) C 87 s( 9.24%)p 9.82( 90.76%) + 0.0000 -0.0097 0.1787 0.2458 -0.0043 + 0.3877 0.4892 0.0038 -0.1485 0.4919 + -0.0098 -0.1311 -0.4864 + 648. (0.00043) RY*( 5) C 87 s( 30.23%)p 2.31( 69.77%) + 0.0000 -0.0014 0.4826 -0.2633 -0.0074 + -0.3635 0.5945 0.0045 0.3005 -0.2642 + 0.0019 0.2185 -0.0654 + 649. (0.00022) RY*( 6) C 87 s( 13.99%)p 6.15( 86.01%) + -0.0000 -0.0090 0.3008 -0.2221 -0.0017 + -0.3593 -0.0099 -0.0012 -0.2467 0.6045 + 0.0054 -0.2929 0.4677 + 650. (0.00014) RY*( 7) C 87 s( 28.74%)p 2.48( 71.26%) + -0.0000 0.0022 -0.1528 0.5138 0.0022 + 0.0964 0.4859 -0.0025 -0.2210 -0.2252 + 0.0004 0.0084 0.6063 + 651. (0.00008) RY*( 8) C 87 s( 65.86%)p 0.52( 34.14%) + 652. (0.00251) RY*( 1) H 88 s(100.00%) + -0.0045 1.0000 + 653. (0.00315) RY*( 1) H 89 s(100.00%) + -0.0098 1.0000 + 654. (0.00253) RY*( 1) H 90 s(100.00%) + -0.0072 1.0000 + 655. (0.00272) RY*( 1) H 91 s(100.00%) + -0.0084 1.0000 + 656. (0.00294) RY*( 1) H 92 s(100.00%) + -0.0092 1.0000 + 657. (0.00267) RY*( 1) H 93 s(100.00%) + -0.0084 1.0000 + 658. (0.00259) RY*( 1) H 94 s(100.00%) + -0.0082 1.0000 + 659. (0.00263) RY*( 1) H 95 s(100.00%) + -0.0074 1.0000 + 660. (0.00254) RY*( 1) H 96 s(100.00%) + -0.0060 1.0000 + 661. (0.00246) RY*( 1) H 97 s(100.00%) + -0.0070 1.0000 + 662. (0.00252) RY*( 1) C 98 s( 26.04%)p 2.84( 73.96%) + 0.0000 -0.0147 0.4998 0.1019 -0.0161 + 0.2613 -0.0417 0.0360 -0.4302 0.2167 + -0.0378 0.6474 0.1242 + 663. (0.00139) RY*( 2) C 98 s( 11.42%)p 7.75( 88.58%) + -0.0000 0.0157 0.2530 -0.2236 -0.0043 + 0.6004 0.5930 0.0042 -0.0903 -0.0839 + -0.0035 -0.3665 -0.1554 + 664. (0.00108) RY*( 3) C 98 s( 11.41%)p 7.76( 88.59%) + -0.0000 0.0063 0.3260 -0.0884 -0.0074 + -0.4818 0.0110 -0.0161 -0.5154 0.2762 + -0.0091 -0.5173 0.2093 + 665. (0.00029) RY*( 4) C 98 s( 18.80%)p 4.32( 81.20%) + 0.0000 -0.0009 0.3595 -0.2423 -0.0030 + -0.2060 0.2654 0.0049 0.5099 -0.1545 + 0.0035 0.1301 0.6311 + 666. (0.00025) RY*( 5) C 98 s( 4.86%)p19.58( 95.14%) + -0.0000 0.0067 -0.1257 0.1809 -0.0017 + -0.4906 0.7061 0.0008 -0.1176 -0.0734 + -0.0024 0.3168 -0.3043 + 667. (0.00015) RY*( 6) C 98 s( 22.44%)p 3.46( 77.56%) + 0.0000 -0.0028 0.4307 -0.1973 -0.0079 + -0.1912 -0.2677 0.0097 -0.0791 -0.7153 + -0.0083 0.0182 -0.3859 + 668. (0.00011) RY*( 7) C 98 s( 43.93%)p 1.28( 56.07%) + -0.0000 0.0086 -0.1041 0.6545 0.0028 + 0.1340 0.0658 -0.0087 -0.2508 -0.5142 + 0.0004 -0.1496 0.4343 + 669. (0.00005) RY*( 8) C 98 s( 61.01%)p 0.64( 38.99%) + 670. (0.00660) RY*( 1) O 99 s( 0.75%)p99.99( 99.25%) + 0.0000 -0.0065 0.0834 0.0229 0.0176 + -0.7872 0.0903 0.0038 0.0086 0.0056 + -0.0189 0.6017 -0.0424 + 671. (0.00452) RY*( 2) O 99 s( 37.94%)p 1.64( 62.06%) + 0.0000 -0.0007 0.6159 -0.0097 -0.0130 + 0.5142 0.0013 -0.0013 -0.0843 0.0049 + -0.0300 0.5811 -0.1013 + 672. (0.00288) RY*( 3) O 99 s( 0.93%)p99.99( 99.07%) + 0.0000 -0.0006 0.0946 0.0188 -0.0033 + 0.0308 -0.0333 0.0459 0.9930 0.0132 + -0.0082 0.0170 0.0035 + 673. (0.00237) RY*( 4) O 99 s( 54.34%)p 0.84( 45.66%) + 0.0000 0.0177 0.7363 -0.0313 -0.0117 + -0.3208 0.0575 0.0020 -0.0481 0.0141 + -0.0276 -0.5448 -0.2239 + 674. (0.00015) RY*( 5) O 99 s( 4.90%)p19.39( 95.10%) + 0.0000 0.0074 -0.0914 0.2016 0.0008 + -0.0361 -0.7767 0.0005 -0.0218 0.2296 + -0.0031 0.0345 -0.5404 + 675. (0.00007) RY*( 6) O 99 s( 26.79%)p 2.73( 73.21%) + 676. (0.00008) RY*( 7) O 99 s( 17.78%)p 4.63( 82.22%) + 677. (0.00004) RY*( 8) O 99 s( 56.39%)p 0.77( 43.61%) + 678. (0.00340) RY*( 1) C100 s( 40.65%)p 1.46( 59.35%) + 0.0000 -0.0132 0.6315 -0.0865 -0.0156 + 0.2367 -0.0065 -0.0273 0.5069 -0.1105 + -0.0314 0.5035 0.1132 + 679. (0.00224) RY*( 2) C100 s( 6.54%)p14.30( 93.46%) + 0.0000 -0.0094 -0.0555 0.2494 -0.0085 + -0.8394 -0.1080 0.0004 0.4348 -0.1094 + 0.0032 0.0143 0.1306 + 680. (0.00154) RY*( 3) C100 s( 26.01%)p 2.84( 73.99%) + -0.0000 0.0107 0.4844 -0.1591 -0.0037 + -0.0516 0.2640 0.0029 0.1267 0.2152 + -0.0062 -0.7409 0.2368 + 681. (0.00109) RY*( 4) C100 s( 8.85%)p10.30( 91.15%) + -0.0000 0.0014 0.2276 -0.1916 -0.0113 + -0.2860 0.2138 0.0008 -0.6034 -0.3474 + 0.0008 0.2392 0.4918 + 682. (0.00075) RY*( 5) C100 s( 34.21%)p 1.92( 65.79%) + 0.0000 -0.0167 0.4353 0.3904 0.0010 + -0.1079 -0.5410 0.0040 -0.3827 0.4466 + -0.0164 0.0604 -0.0603 + 683. (0.00066) RY*( 6) C100 s( 10.93%)p 8.15( 89.07%) + 0.0000 -0.0005 0.0975 0.3158 0.0094 + 0.2374 -0.3974 0.0001 0.0032 -0.7375 + -0.0080 -0.3607 0.0473 + 684. (0.00031) RY*( 7) C100 s( 12.60%)p 6.94( 87.40%) + 0.0000 0.0078 0.3244 0.1439 -0.0072 + -0.2046 0.4128 -0.0035 -0.1639 -0.2349 + -0.0104 0.0031 -0.7613 + 685. (0.00017) RY*( 8) C100 s( 60.11%)p 0.66( 39.89%) + 0.0000 0.0097 -0.0757 0.7716 0.0047 + 0.2115 0.5013 -0.0045 0.0154 0.1009 + -0.0045 0.0749 0.2945 + 686. (0.00312) RY*( 1) C101 s( 35.47%)p 1.82( 64.53%) + 0.0000 -0.0083 0.5948 -0.0285 -0.0334 + 0.5670 -0.0681 0.0099 -0.1555 0.0869 + 0.0279 -0.5322 -0.0471 + 687. (0.00233) RY*( 2) C101 s( 0.33%)p99.99( 99.67%) + 0.0000 0.0003 0.0250 0.0519 -0.0050 + -0.4140 -0.0889 -0.0078 -0.8439 -0.0108 + -0.0012 -0.1336 -0.2952 + 688. (0.00134) RY*( 3) C101 s( 4.42%)p21.64( 95.58%) + 0.0000 -0.0018 0.1729 0.1194 0.0010 + 0.3698 0.2778 -0.0026 -0.4316 0.0312 + 0.0021 0.6434 0.3751 + 689. (0.00097) RY*( 4) C101 s( 46.42%)p 1.15( 53.58%) + 0.0000 0.0081 0.6801 -0.0397 -0.0044 + -0.3461 0.1423 -0.0028 0.2561 0.1678 + 0.0149 0.3651 -0.4105 + 690. (0.00064) RY*( 5) C101 s( 21.38%)p 3.68( 78.62%) + 0.0000 -0.0120 0.1522 0.4365 0.0078 + 0.0614 -0.2055 0.0003 0.0653 -0.8421 + 0.0091 0.0938 -0.1332 + 691. (0.00040) RY*( 6) C101 s( 10.04%)p 8.96( 89.96%) + 0.0000 -0.0069 0.2244 0.2237 -0.0034 + -0.4265 0.5220 -0.0103 0.0438 -0.1250 + -0.0003 -0.3635 0.5434 + 692. (0.00018) RY*( 7) C101 s( 20.29%)p 3.93( 79.71%) + 0.0000 -0.0061 0.1716 0.4164 -0.0054 + -0.1894 -0.6907 -0.0016 0.0436 0.3502 + 0.0060 0.0663 0.3938 + 693. (0.00011) RY*( 8) C101 s( 61.54%)p 0.62( 38.46%) + -0.0000 0.0129 -0.2205 0.7528 0.0020 + 0.1690 0.3131 0.0054 0.0592 0.3397 + -0.0054 -0.0768 -0.3648 + 694. (0.00998) RY*( 1) O102 s( 1.32%)p74.50( 98.68%) + 0.0000 0.0020 0.1150 -0.0033 -0.0231 + 0.5436 -0.0437 -0.0115 0.7099 -0.0206 + -0.0120 0.4258 -0.0536 + 695. (0.00763) RY*( 2) O102 s( 27.06%)p 2.70( 72.94%) + 0.0000 0.0005 0.5202 -0.0013 -0.0136 + 0.0403 0.0257 0.0004 0.3537 0.0258 + 0.0280 -0.7745 0.0252 + 696. (0.00508) RY*( 3) O102 s( 6.69%)p13.95( 93.31%) + -0.0000 0.0040 0.2586 0.0028 0.0228 + 0.7605 0.0145 -0.0387 -0.5892 -0.0423 + 0.0115 -0.0561 0.0186 + 697. (0.00288) RY*( 4) O102 s( 63.83%)p 0.57( 36.17%) + 0.0000 0.0120 0.7987 -0.0160 -0.0150 + -0.3440 0.0559 -0.0109 -0.1346 0.0206 + 0.0323 0.4635 0.0742 + 698. (0.00016) RY*( 5) O102 s( 0.35%)p99.99( 99.65%) + -0.0000 -0.0069 0.0218 0.0547 0.0022 + 0.0147 0.3005 0.0010 -0.0340 0.6638 + -0.0054 0.0095 -0.6812 + 699. (0.00006) RY*( 6) O102 s( 17.52%)p 4.71( 82.48%) + 700. (0.00007) RY*( 7) O102 s( 0.56%)p99.99( 99.44%) + 701. (0.00004) RY*( 8) O102 s( 82.43%)p 0.21( 17.57%) + 702. (0.00253) RY*( 1) C103 s( 25.19%)p 2.97( 74.81%) + 0.0000 -0.0062 0.4989 0.0541 0.0106 + -0.0542 0.2280 -0.0383 0.5167 -0.1400 + 0.0329 -0.6133 -0.1665 + 703. (0.00156) RY*( 2) C103 s( 5.20%)p18.22( 94.80%) + -0.0000 0.0108 0.1860 -0.1316 -0.0043 + 0.3058 0.3473 -0.0043 0.4818 0.4618 + -0.0000 0.4737 0.2531 + 704. (0.00098) RY*( 3) C103 s( 17.14%)p 4.83( 82.86%) + -0.0000 0.0038 0.4130 -0.0280 -0.0181 + -0.7267 0.0186 0.0052 -0.0137 -0.0297 + 0.0087 0.4737 -0.2724 + 705. (0.00068) RY*( 4) C103 s( 33.87%)p 1.95( 66.13%) + 0.0000 -0.0034 0.5760 -0.0827 0.0042 + 0.1378 -0.2827 -0.0092 -0.4813 0.5268 + 0.0005 -0.2080 0.0994 + 706. (0.00036) RY*( 5) C103 s( 10.03%)p 8.97( 89.97%) + 0.0000 -0.0087 -0.0169 0.3161 0.0009 + -0.3303 -0.4840 -0.0064 0.3195 0.0374 + 0.0080 -0.0571 0.6705 + 707. (0.00032) RY*( 6) C103 s( 2.30%)p42.40( 97.70%) + 0.0000 -0.0060 0.1465 0.0392 0.0032 + 0.3904 -0.6746 0.0000 0.3140 -0.1505 + 0.0000 0.2529 -0.4293 + 708. (0.00015) RY*( 7) C103 s( 53.40%)p 0.87( 46.60%) + -0.0000 0.0091 -0.2486 0.6871 -0.0011 + -0.0907 0.0639 0.0080 0.0606 0.5378 + -0.0056 -0.0755 -0.3938 + 709. (0.00007) RY*( 8) C103 s( 52.78%)p 0.89( 47.22%) + 710. (0.00118) RY*( 1) H104 s(100.00%) + -0.0022 1.0000 + 711. (0.00260) RY*( 1) H105 s(100.00%) + -0.0075 1.0000 + 712. (0.00275) RY*( 1) H106 s(100.00%) + -0.0074 1.0000 + 713. (0.00410) RY*( 1) H107 s(100.00%) + -0.0110 0.9999 + 714. (0.00241) RY*( 1) H108 s(100.00%) + -0.0077 1.0000 + 715. (0.00235) RY*( 1) H109 s(100.00%) + -0.0078 1.0000 + 716. (0.00262) RY*( 1) H110 s(100.00%) + -0.0086 1.0000 + 717. (0.00270) RY*( 1) H111 s(100.00%) + -0.0076 1.0000 + 718. (0.00150) RY*( 1) H112 s(100.00%) + -0.0027 1.0000 + 719. (0.00250) RY*( 1) H113 s(100.00%) + -0.0073 1.0000 + 720. (0.00314) RY*( 1) C114 s( 16.87%)p 4.93( 83.13%) + 0.0000 -0.0056 0.4106 0.0083 -0.0380 + 0.5174 -0.1949 -0.0308 0.5956 -0.0317 + -0.0226 0.3674 0.1789 + 721. (0.00165) RY*( 2) C114 s( 22.96%)p 3.36( 77.04%) + -0.0000 0.0108 0.4123 -0.2440 -0.0107 + 0.3514 0.4232 -0.0002 -0.5623 -0.3614 + -0.0072 0.1055 0.0985 + 722. (0.00109) RY*( 3) C114 s( 11.49%)p 7.70( 88.51%) + -0.0000 0.0045 0.3380 -0.0256 0.0127 + 0.1845 0.0590 0.0081 0.1768 0.1230 + -0.0185 -0.8943 0.0279 + 723. (0.00059) RY*( 4) C114 s( 13.39%)p 6.47( 86.61%) + -0.0000 0.0037 0.2205 0.2920 0.0013 + -0.1746 -0.4607 -0.0018 -0.3460 0.0675 + -0.0005 -0.0285 0.7059 + 724. (0.00044) RY*( 5) C114 s( 36.35%)p 1.75( 63.65%) + 0.0000 -0.0047 0.4590 -0.3909 -0.0035 + -0.6654 0.2695 0.0044 0.2375 0.1639 + 0.0017 0.1388 0.1360 + 725. (0.00029) RY*( 6) C114 s( 70.57%)p 0.42( 29.43%) + 0.0000 -0.0093 0.4124 0.7318 -0.0100 + -0.0822 0.2188 -0.0104 -0.1074 0.2551 + -0.0004 0.1340 -0.3807 + 726. (0.00018) RY*( 7) C114 s( 15.92%)p 5.28( 84.08%) + -0.0000 0.0112 -0.0999 0.3861 -0.0031 + -0.2309 0.2777 0.0004 0.3181 -0.7412 + -0.0006 -0.1104 0.2179 + 727. (0.00014) RY*( 8) C114 s( 12.37%)p 7.08( 87.63%) + 0.0000 -0.0081 0.3267 -0.1300 -0.0075 + -0.2015 -0.6077 -0.0076 -0.0916 -0.4551 + -0.0041 -0.0508 -0.4982 + 728. (0.00928) RY*( 1) O115 s( 4.46%)p21.42( 95.54%) + -0.0000 0.0034 0.2111 -0.0048 -0.0149 + 0.6883 -0.0274 0.0201 -0.6700 0.0511 + -0.0139 0.1688 -0.0058 + 729. (0.00737) RY*( 2) O115 s( 32.55%)p 2.07( 67.45%) + 0.0000 0.0021 0.5705 0.0092 -0.0018 + 0.1247 0.0202 -0.0135 0.4696 -0.0471 + -0.0286 0.6593 0.0072 + 730. (0.00458) RY*( 3) O115 s( 3.27%)p29.60( 96.73%) + 0.0000 0.0014 0.1798 -0.0190 -0.0384 + -0.7033 -0.0285 -0.0258 -0.5685 -0.0056 + 0.0036 0.3827 -0.0025 + 731. (0.00289) RY*( 4) O115 s( 58.73%)p 0.70( 41.27%) + 0.0000 0.0117 0.7654 -0.0378 -0.0043 + -0.1120 0.0535 -0.0099 -0.0383 -0.0831 + -0.0331 -0.6223 -0.0206 + 732. (0.00013) RY*( 5) O115 s( 0.07%)p99.99( 99.93%) + -0.0000 -0.0065 0.0184 0.0171 0.0021 + -0.0163 0.5678 0.0030 -0.0118 0.3866 + 0.0058 -0.0021 0.7260 + 733. (0.00008) RY*( 6) O115 s( 3.15%)p30.77( 96.85%) + 734. (0.00005) RY*( 7) O115 s( 96.91%)p 0.03( 3.09%) + 735. (0.00004) RY*( 8) O115 s( 0.63%)p99.99( 99.37%) + 736. (0.00295) RY*( 1) C116 s( 35.62%)p 1.81( 64.38%) + 0.0000 -0.0084 0.5965 -0.0159 0.0137 + -0.0914 0.0715 0.0060 -0.1650 0.0808 + -0.0407 0.7709 0.0231 + 737. (0.00239) RY*( 2) C116 s( 1.16%)p85.01( 98.84%) + 0.0000 -0.0054 -0.0357 0.1016 0.0004 + -0.7947 0.0257 0.0099 0.5588 0.1963 + -0.0047 0.0297 0.0669 + 738. (0.00120) RY*( 3) C116 s( 21.86%)p 3.58( 78.14%) + -0.0000 0.0023 0.4659 0.0386 -0.0037 + -0.4421 0.0219 -0.0068 -0.5419 -0.1313 + -0.0089 -0.5189 0.0723 + 739. (0.00100) RY*( 4) C116 s( 28.01%)p 2.57( 71.99%) + -0.0000 0.0068 0.5009 -0.1707 -0.0045 + 0.3471 0.3348 0.0035 0.4665 0.1224 + -0.0131 -0.3066 0.4006 + 740. (0.00054) RY*( 5) C116 s( 22.83%)p 3.38( 77.17%) + 0.0000 -0.0102 0.2165 0.4258 -0.0018 + 0.1785 -0.6367 -0.0115 0.0314 0.5620 + -0.0045 -0.1304 -0.0198 + 741. (0.00029) RY*( 6) C116 s( 11.13%)p 7.98( 88.87%) + -0.0000 -0.0066 0.2585 0.2109 -0.0090 + 0.0493 -0.4134 0.0029 0.3473 -0.7650 + -0.0035 0.0058 -0.0970 + 742. (0.00018) RY*( 7) C116 s( 63.87%)p 0.57( 36.13%) + 0.0000 0.0041 0.0111 0.7991 0.0028 + 0.0961 0.5468 0.0018 0.0070 -0.0336 + -0.0038 -0.0199 -0.2269 + 743. (0.00014) RY*( 8) C116 s( 15.41%)p 5.49( 84.59%) + -0.0000 0.0124 -0.2439 0.3074 0.0049 + -0.0248 -0.0774 -0.0014 -0.1659 -0.1429 + 0.0089 0.1531 0.8762 + 744. (0.00292) RY*( 1) C117 s( 27.92%)p 2.58( 72.08%) + 0.0000 -0.0172 0.5255 0.0524 -0.0232 + 0.5027 -0.0846 0.0337 -0.5023 0.0481 + 0.0132 -0.4343 -0.1258 + 745. (0.00223) RY*( 2) C117 s( 7.80%)p11.83( 92.20%) + -0.0000 0.0095 0.2472 -0.1295 -0.0034 + -0.3711 0.2496 0.0031 -0.6459 -0.0496 + 0.0115 0.4602 0.3008 + 746. (0.00171) RY*( 3) C117 s( 35.84%)p 1.79( 64.16%) + 0.0000 0.0070 0.5368 -0.2648 -0.0002 + 0.2591 -0.1361 0.0109 0.3754 -0.3316 + 0.0041 0.5242 -0.1736 + 747. (0.00085) RY*( 4) C117 s( 9.30%)p 9.75( 90.70%) + -0.0000 0.0012 0.2458 -0.1804 -0.0027 + -0.5798 -0.0855 0.0125 0.0765 -0.5451 + -0.0090 -0.5042 -0.0779 + 748. (0.00075) RY*( 5) C117 s( 19.77%)p 4.06( 80.23%) + 0.0000 -0.0074 0.1879 0.4029 0.0011 + -0.3927 -0.5666 0.0018 -0.0866 0.3295 + 0.0102 0.1901 -0.4180 + 749. (0.00048) RY*( 6) C117 s( 26.63%)p 2.75( 73.37%) + 0.0000 -0.0065 0.5139 0.0472 0.0063 + -0.1926 0.2543 0.0114 0.4105 0.5406 + 0.0064 -0.1684 0.3775 + 750. (0.00019) RY*( 7) C117 s( 16.15%)p 5.19( 83.85%) + -0.0000 0.0147 0.0160 0.4012 -0.0033 + 0.1209 -0.4847 0.0049 0.0370 -0.2943 + 0.0017 0.0221 0.7074 + 751. (0.00010) RY*( 8) C117 s( 56.51%)p 0.77( 43.49%) + 0.0000 0.0008 0.1136 0.7431 0.0020 + 0.0113 0.5330 0.0020 0.0763 -0.3168 + 0.0078 0.0708 -0.1988 + 752. (0.00672) RY*( 1) O118 s( 0.43%)p99.99( 99.57%) + -0.0000 0.0076 0.0629 -0.0163 0.0018 + -0.4086 0.0344 0.0132 -0.4861 0.0626 + -0.0197 0.7648 -0.0429 + 753. (0.00471) RY*( 2) O118 s( 41.15%)p 1.43( 58.85%) + 0.0000 -0.0026 0.6414 0.0087 -0.0033 + -0.2271 0.0059 0.0237 -0.5176 0.0345 + 0.0240 -0.4980 0.1367 + 754. (0.00277) RY*( 3) O118 s( 34.39%)p 1.91( 65.61%) + 0.0000 0.0166 0.5861 -0.0096 -0.0156 + -0.2942 -0.0047 0.0205 0.6852 0.0533 + 0.0133 0.2369 0.2004 + 755. (0.00240) RY*( 4) O118 s( 17.65%)p 4.66( 82.35%) + 0.0000 0.0088 0.4174 -0.0469 0.0393 + 0.8311 -0.0107 0.0026 -0.1374 0.0257 + 0.0199 0.3243 0.0771 + 756. (0.00013) RY*( 5) O118 s( 0.86%)p99.99( 99.14%) + -0.0000 -0.0047 0.0772 -0.0509 -0.0015 + -0.0382 -0.6882 0.0009 -0.0157 -0.7085 + -0.0047 0.0447 -0.1105 + 757. (0.00008) RY*( 6) O118 s( 10.51%)p 8.52( 89.49%) + 758. (0.00009) RY*( 7) O118 s( 22.03%)p 3.54( 77.97%) + 759. (0.00004) RY*( 8) O118 s( 72.84%)p 0.37( 27.16%) + 760. (0.00277) RY*( 1) C119 s( 25.83%)p 2.87( 74.17%) + 0.0000 -0.0117 0.5038 -0.0661 0.0405 + -0.4388 0.1896 0.0154 -0.4141 -0.0093 + 0.0293 -0.5691 0.1224 + 761. (0.00172) RY*( 2) C119 s( 3.68%)p26.14( 96.32%) + 0.0000 -0.0147 -0.1177 0.1509 -0.0052 + -0.1172 0.3273 -0.0011 0.4428 0.6602 + 0.0070 -0.3247 -0.3238 + 762. (0.00143) RY*( 3) C119 s( 27.90%)p 2.58( 72.10%) + -0.0000 0.0079 0.5184 -0.1008 -0.0083 + -0.4280 -0.0195 0.0160 0.5953 -0.2332 + 0.0086 0.3423 -0.1052 + 763. (0.00090) RY*( 4) C119 s( 20.51%)p 3.88( 79.49%) + 0.0000 -0.0048 0.4519 -0.0284 0.0043 + 0.4863 -0.4891 -0.0005 0.2506 0.2884 + 0.0025 -0.2494 0.3331 + 764. (0.00048) RY*( 5) C119 s( 43.80%)p 1.28( 56.20%) + -0.0000 0.0113 -0.1939 0.6327 -0.0015 + -0.2053 0.1018 0.0035 0.2370 -0.1457 + 0.0074 -0.0827 0.6520 + 765. (0.00041) RY*( 6) C119 s( 2.01%)p48.83( 97.99%) + -0.0000 0.0013 0.1388 0.0282 -0.0065 + -0.2378 -0.0180 0.0005 -0.3292 0.6291 + 0.0025 0.5853 0.2762 + 766. (0.00041) RY*( 7) C119 s( 15.10%)p 5.62( 84.90%) + 0.0000 -0.0089 -0.1262 0.3674 0.0073 + -0.3796 -0.7414 0.0042 -0.1131 0.0418 + 0.0117 -0.1032 -0.3604 + 767. (0.00016) RY*( 8) C119 s( 61.11%)p 0.64( 38.89%) + 0.0000 -0.0058 0.4306 0.6524 0.0110 + 0.3611 0.2388 -0.0050 -0.1931 -0.0866 + 0.0063 0.1730 -0.3557 + 768. (0.00168) RY*( 1) H120 s(100.00%) + -0.0033 1.0000 + 769. (0.00220) RY*( 1) H121 s(100.00%) + -0.0066 1.0000 + 770. (0.00239) RY*( 1) H122 s(100.00%) + -0.0071 1.0000 + 771. (0.00263) RY*( 1) H123 s(100.00%) + -0.0084 1.0000 + 772. (0.00245) RY*( 1) H124 s(100.00%) + -0.0083 1.0000 + 773. (0.00248) RY*( 1) H125 s(100.00%) + -0.0077 1.0000 + 774. (0.00268) RY*( 1) H126 s(100.00%) + -0.0081 1.0000 + 775. (0.00260) RY*( 1) H127 s(100.00%) + -0.0074 1.0000 + 776. (0.00310) RY*( 1) H128 s(100.00%) + -0.0059 1.0000 + 777. (0.00279) RY*( 1) H129 s(100.00%) + -0.0072 1.0000 + 778. (0.00251) RY*( 1) C130 s( 27.95%)p 2.58( 72.05%) + 0.0000 -0.0043 0.5163 0.1137 -0.0086 + 0.0827 -0.1670 -0.0055 -0.0754 -0.2218 + -0.0499 0.7911 0.0492 + 779. (0.00142) RY*( 2) C130 s( 0.26%)p99.99( 99.74%) + -0.0000 0.0003 -0.0133 0.0492 0.0010 + 0.5742 0.4604 0.0055 -0.3156 -0.5769 + 0.0057 -0.1525 -0.0033 + 780. (0.00106) RY*( 3) C130 s( 13.82%)p 6.24( 86.18%) + -0.0000 0.0092 0.3659 -0.0652 0.0123 + 0.2901 -0.2682 0.0142 0.7067 -0.2401 + 0.0002 -0.3286 0.2008 + 781. (0.00050) RY*( 4) C130 s( 13.75%)p 6.27( 86.25%) + 0.0000 -0.0034 0.2936 -0.2265 0.0050 + 0.6006 -0.0771 0.0007 -0.2098 0.6436 + -0.0102 -0.0670 -0.1813 + 782. (0.00023) RY*( 5) C130 s( 15.35%)p 5.52( 84.65%) + -0.0000 0.0040 0.3131 -0.2355 -0.0023 + -0.2251 -0.2646 -0.0056 -0.5332 -0.0909 + 0.0050 -0.3148 0.5780 + 783. (0.00018) RY*( 6) C130 s( 33.20%)p 2.01( 66.80%) + 0.0000 -0.0072 0.4929 -0.2983 -0.0030 + -0.3454 0.7109 -0.0005 0.1617 0.1101 + -0.0133 -0.0438 -0.0549 + 784. (0.00011) RY*( 7) C130 s( 51.38%)p 0.95( 48.62%) + -0.0000 0.0059 0.0540 0.7148 0.0001 + 0.0921 0.2795 0.0011 0.0634 0.3418 + 0.0059 -0.0192 0.5275 + 785. (0.00004) RY*( 8) C130 s( 44.19%)p 1.26( 55.81%) + 786. (0.01040) RY*( 1) O131 s( 0.22%)p99.99( 99.78%) + 0.0000 0.0002 0.0454 0.0106 -0.0152 + 0.6752 -0.0374 0.0153 -0.7336 0.0287 + -0.0058 -0.0317 0.0061 + 787. (0.00888) RY*( 2) O131 s( 28.79%)p 2.47( 71.21%) + 0.0000 -0.0001 0.5365 0.0106 0.0093 + -0.3997 -0.0024 0.0109 -0.3623 -0.0024 + -0.0330 0.6477 -0.0129 + 788. (0.00642) RY*( 3) O131 s( 0.75%)p99.99( 99.25%) + -0.0000 0.0011 0.0851 0.0144 -0.0225 + -0.5519 -0.0324 -0.0221 -0.4729 -0.0329 + -0.0310 -0.6776 -0.0343 + 789. (0.00373) RY*( 4) O131 s( 69.95%)p 0.43( 30.05%) + 0.0000 0.0130 0.8362 -0.0097 0.0116 + 0.2759 -0.0143 0.0188 0.3222 0.0240 + -0.0246 -0.3440 -0.0208 + 790. (0.00012) RY*( 5) O131 s( 0.14%)p99.99( 99.86%) + -0.0000 0.0011 -0.0243 0.0288 0.0022 + -0.0407 -0.6599 -0.0035 0.0239 0.7487 + 0.0000 0.0085 0.0155 + 791. (0.00011) RY*( 6) O131 s( 0.26%)p99.99( 99.74%) + -0.0000 0.0073 -0.0251 0.0434 0.0015 + 0.0130 0.2563 0.0019 -0.0007 0.2434 + -0.0030 0.0108 -0.9339 + 792. (0.00008) RY*( 7) O131 s( 34.68%)p 1.88( 65.32%) + 793. (0.00005) RY*( 8) O131 s( 65.01%)p 0.54( 34.99%) + 794. (0.00276) RY*( 1) C132 s( 35.95%)p 1.78( 64.05%) + 0.0000 -0.0051 0.5991 -0.0252 0.0284 + -0.3870 0.1109 0.0309 -0.5928 0.0439 + -0.0090 0.2987 0.1842 + 795. (0.00156) RY*( 2) C132 s( 1.99%)p49.16( 98.01%) + -0.0000 0.0062 0.1223 -0.0703 -0.0021 + -0.6580 -0.2318 0.0091 0.5098 0.2153 + 0.0009 -0.2539 0.3501 + 796. (0.00139) RY*( 3) C132 s( 12.79%)p 6.82( 87.21%) + -0.0000 -0.0039 0.2795 0.2232 -0.0010 + 0.0263 0.2005 0.0035 -0.1521 -0.3686 + -0.0051 -0.8197 -0.0169 + 797. (0.00093) RY*( 4) C132 s( 11.50%)p 7.70( 88.50%) + 0.0000 -0.0129 -0.0499 0.3352 0.0019 + -0.2867 -0.4563 -0.0021 -0.2119 0.2590 + -0.0003 -0.1095 -0.6860 + 798. (0.00078) RY*( 5) C132 s( 49.20%)p 1.03( 50.80%) + 0.0000 -0.0024 0.6856 0.1480 0.0057 + 0.3464 -0.3021 0.0016 0.4478 -0.1689 + -0.0089 0.2074 -0.1565 + 799. (0.00049) RY*( 6) C132 s( 12.11%)p 7.26( 87.89%) + -0.0000 -0.0047 -0.1292 0.3230 -0.0100 + -0.4353 0.4070 0.0081 0.2613 -0.5328 + 0.0026 0.3259 -0.2554 + 800. (0.00024) RY*( 7) C132 s( 4.78%)p19.92( 95.22%) + 0.0000 -0.0086 0.2138 0.0452 0.0019 + 0.0612 0.6541 0.0045 0.2227 0.6244 + -0.0097 -0.0692 -0.2760 + 801. (0.00017) RY*( 8) C132 s( 71.59%)p 0.40( 28.41%) + -0.0000 0.0093 -0.1088 0.8390 -0.0004 + 0.1439 -0.0258 -0.0025 -0.0416 0.2153 + 0.0032 0.0912 0.4542 + 802. (0.00409) RY*( 1) C133 s( 12.23%)p 7.18( 87.77%) + -0.0000 -0.0102 0.3282 -0.1202 -0.0323 + 0.6002 -0.2229 0.0159 -0.5021 -0.1251 + -0.0213 0.4431 0.0447 + 803. (0.00293) RY*( 2) C133 s( 9.71%)p 9.30( 90.29%) + 0.0000 0.0016 0.3116 -0.0027 0.0130 + 0.5208 0.2061 0.0291 0.7592 -0.0398 + -0.0062 0.0251 -0.0972 + 804. (0.00226) RY*( 3) C133 s( 21.10%)p 3.74( 78.90%) + 0.0000 0.0051 0.4591 -0.0162 -0.0044 + 0.1043 0.1435 0.0112 -0.2891 -0.2032 + 0.0153 -0.7940 -0.0433 + 805. (0.00100) RY*( 4) C133 s( 37.09%)p 1.70( 62.91%) + -0.0000 0.0066 0.5366 -0.2880 -0.0056 + -0.5440 -0.0463 0.0045 0.1599 -0.4289 + 0.0004 0.2764 0.2122 + 806. (0.00083) RY*( 5) C133 s( 20.81%)p 3.81( 79.19%) + 0.0000 -0.0172 0.3374 0.3065 -0.0132 + -0.2273 0.2596 -0.0045 -0.1431 0.2140 + 0.0002 0.2435 -0.7397 + 807. (0.00063) RY*( 6) C133 s( 0.05%)p99.99( 99.95%) + 0.0000 -0.0143 -0.0012 0.0174 -0.0111 + 0.0239 0.8568 -0.0016 -0.1929 0.1162 + -0.0061 0.1738 0.4287 + 808. (0.00051) RY*( 7) C133 s( 16.69%)p 4.99( 83.31%) + 0.0000 -0.0058 0.4059 -0.0461 -0.0000 + -0.0906 -0.2412 0.0043 0.0459 0.8132 + 0.0113 -0.0616 0.3154 + 809. (0.00025) RY*( 8) C133 s( 82.28%)p 0.22( 17.72%) + -0.0000 0.0034 0.1306 0.8976 -0.0166 + -0.0182 -0.1592 0.0065 0.0366 -0.1917 + 0.0055 0.0439 0.3334 + 810. (0.00842) RY*( 1) O134 s( 9.43%)p 9.60( 90.57%) + 0.0000 0.0013 0.3069 0.0122 -0.0015 + 0.1066 -0.0254 0.0226 -0.5608 0.0424 + 0.0126 -0.7582 0.0432 + 811. (0.00614) RY*( 2) O134 s( 18.23%)p 4.49( 81.77%) + 0.0000 -0.0077 0.4268 -0.0074 0.0052 + 0.0842 -0.0252 0.0227 -0.6242 0.0081 + -0.0203 0.6440 -0.0674 + 812. (0.00389) RY*( 3) O134 s( 63.67%)p 0.57( 36.33%) + 0.0000 0.0170 0.7978 0.0003 0.0168 + 0.1972 -0.0429 0.0343 0.5407 0.1488 + -0.0064 -0.0425 -0.0692 + 813. (0.00244) RY*( 4) O134 s( 6.18%)p15.19( 93.82%) + -0.0000 0.0054 0.2326 -0.0874 -0.0438 + -0.9653 -0.0486 -0.0010 -0.0050 0.0263 + -0.0056 -0.0367 -0.0082 + 814. (0.00013) RY*( 5) O134 s( 4.60%)p20.76( 95.40%) + -0.0000 0.0005 -0.0017 0.2144 -0.0016 + -0.0171 -0.0907 0.0006 0.0070 -0.4425 + 0.0049 -0.0756 -0.8625 + 815. (0.00011) RY*( 6) O134 s( 3.42%)p28.28( 96.58%) + -0.0000 -0.0118 0.1656 -0.0811 0.0009 + 0.0146 0.0946 -0.0006 0.0546 -0.8809 + -0.0007 -0.0010 0.4217 + 816. (0.00008) RY*( 7) O134 s( 7.03%)p13.23( 92.97%) + 817. (0.00005) RY*( 8) O134 s( 87.28%)p 0.15( 12.72%) + 818. (0.00243) RY*( 1) C135 s( 23.33%)p 3.29( 76.67%) + 0.0000 -0.0146 0.4281 0.2232 0.0300 + -0.3294 0.2329 0.0377 -0.7607 -0.1278 + -0.0108 0.0539 -0.0604 + 819. (0.00164) RY*( 2) C135 s( 2.40%)p40.64( 97.60%) + 0.0000 -0.0037 -0.0494 0.1468 0.0101 + -0.0079 -0.1732 0.0049 -0.0630 0.2591 + -0.0002 0.7791 0.5174 + 820. (0.00105) RY*( 3) C135 s( 17.40%)p 4.75( 82.60%) + -0.0000 0.0037 0.3825 -0.1664 -0.0093 + -0.4848 0.3773 0.0128 0.4943 -0.2101 + -0.0069 -0.0207 0.3993 + 821. (0.00030) RY*( 4) C135 s( 41.81%)p 1.39( 58.19%) + -0.0000 0.0119 -0.3323 0.5546 -0.0159 + -0.5689 -0.1045 -0.0011 0.1014 0.3900 + -0.0020 -0.2901 0.0216 + 822. (0.00017) RY*( 5) C135 s( 26.99%)p 2.70( 73.01%) + 0.0000 0.0040 0.3839 -0.3500 0.0160 + -0.2982 -0.2785 0.0143 0.1356 0.4750 + -0.0035 0.2228 -0.5191 + 823. (0.00012) RY*( 6) C135 s( 20.47%)p 3.89( 79.53%) + -0.0000 0.0004 -0.0779 0.4457 -0.0102 + -0.0360 0.1940 -0.0040 0.3044 -0.4039 + 0.0021 0.4662 -0.5320 + 824. (0.00005) RY*( 7) C135 s( 53.70%)p 0.86( 46.30%) + 825. (0.00002) RY*( 8) C135 s( 13.80%)p 6.25( 86.20%) + 826. (0.00126) RY*( 1) H136 s(100.00%) + -0.0027 1.0000 + 827. (0.00246) RY*( 1) H137 s(100.00%) + -0.0072 1.0000 + 828. (0.00234) RY*( 1) H138 s(100.00%) + -0.0072 1.0000 + 829. (0.00245) RY*( 1) H139 s(100.00%) + -0.0082 1.0000 + 830. (0.00228) RY*( 1) H140 s(100.00%) + -0.0078 1.0000 + 831. (0.00142) RY*( 1) H141 s(100.00%) + -0.0038 1.0000 + 832. (0.00254) RY*( 1) H142 s(100.00%) + -0.0084 1.0000 + 833. (0.00255) RY*( 1) H143 s(100.00%) + -0.0072 1.0000 + 834. (0.00091) RY*( 1) H144 s(100.00%) + -0.0019 1.0000 + 835. (0.00267) RY*( 1) H145 s(100.00%) + -0.0075 1.0000 + 836. (0.00233) RY*( 1) C146 s( 22.10%)p 3.52( 77.90%) + 0.0000 -0.0166 0.4262 0.1978 -0.0310 + 0.3915 -0.1621 -0.0396 0.7014 0.1126 + 0.0020 -0.1984 -0.2300 + 837. (0.00185) RY*( 2) C146 s( 5.93%)p15.86( 94.07%) + -0.0000 0.0052 0.1964 -0.1439 0.0151 + 0.5806 -0.1760 -0.0046 -0.5973 0.0694 + 0.0039 0.0254 -0.4584 + 838. (0.00105) RY*( 3) C146 s( 3.67%)p26.26( 96.33%) + -0.0000 0.0057 0.1914 0.0054 -0.0003 + 0.2581 -0.2906 -0.0093 0.0109 0.2153 + 0.0044 0.6606 0.5738 + 839. (0.00039) RY*( 4) C146 s( 59.54%)p 0.68( 40.46%) + -0.0000 0.0101 -0.5371 0.5539 0.0145 + 0.3886 0.3132 0.0080 0.0903 -0.1493 + 0.0015 0.3179 -0.1541 + 840. (0.00022) RY*( 5) C146 s( 23.62%)p 3.23( 76.38%) + 0.0000 0.0012 0.3608 -0.3255 -0.0147 + -0.1191 0.4127 -0.0098 0.1557 -0.4420 + -0.0004 0.5226 -0.2937 + 841. (0.00017) RY*( 6) C146 s( 6.37%)p14.70( 93.63%) + -0.0000 -0.0066 0.0269 0.2508 0.0067 + -0.4700 -0.1373 0.0103 -0.0093 0.5752 + 0.0046 0.3527 -0.4910 + 842. (0.00013) RY*( 7) C146 s( 73.83%)p 0.35( 26.17%) + -0.0000 0.0050 0.5635 0.6487 -0.0017 + -0.1413 0.2366 -0.0068 -0.3419 -0.1425 + -0.0015 -0.1185 0.1856 + 843. (0.00008) RY*( 8) C146 s( 4.84%)p19.66( 95.16%) + 844. (0.00770) RY*( 1) O147 s( 6.87%)p13.55( 93.13%) + 0.0000 -0.0051 0.2619 0.0102 -0.0050 + 0.3001 -0.0061 -0.0138 0.1988 0.0180 + 0.0238 -0.8902 0.0905 + 845. (0.00642) RY*( 2) O147 s( 13.37%)p 6.48( 86.63%) + 0.0000 -0.0082 0.3655 -0.0097 -0.0025 + -0.2112 0.0233 -0.0243 0.8758 -0.0130 + -0.0039 0.2280 -0.0365 + 846. (0.00416) RY*( 3) O147 s( 73.33%)p 0.36( 26.67%) + 0.0000 0.0168 0.8561 -0.0049 -0.0173 + -0.1930 0.0008 -0.0329 -0.4287 -0.1612 + 0.0069 0.0980 0.0932 + 847. (0.00255) RY*( 4) O147 s( 3.84%)p25.02( 96.16%) + -0.0000 0.0063 0.1856 -0.0629 0.0446 + 0.9049 0.0103 0.0058 0.0447 0.0177 + 0.0113 0.3711 0.0198 + 848. (0.00014) RY*( 5) O147 s( 8.87%)p10.28( 91.13%) + 0.0000 -0.0006 0.0614 0.2913 -0.0015 + 0.0318 0.7397 -0.0011 -0.0475 0.0378 + 0.0048 -0.0434 -0.5980 + 849. (0.00012) RY*( 6) O147 s( 3.43%)p28.13( 96.57%) + -0.0000 -0.0116 0.1499 0.1083 -0.0017 + -0.0426 -0.2154 0.0018 -0.0638 0.9455 + 0.0007 0.0235 -0.1374 + 850. (0.00008) RY*( 7) O147 s( 27.59%)p 2.62( 72.41%) + 851. (0.00005) RY*( 8) O147 s( 62.56%)p 0.60( 37.44%) + 852. (0.00477) RY*( 1) C148 s( 0.69%)p99.99( 99.31%) + 0.0000 -0.0151 0.0806 0.0111 0.0416 + -0.3832 0.0809 -0.0086 0.9134 0.0261 + -0.0038 -0.0480 -0.0246 + 853. (0.00357) RY*( 2) C148 s( 25.15%)p 2.98( 74.85%) + -0.0000 0.0010 0.4963 -0.0724 -0.0021 + -0.7473 0.0609 -0.0281 -0.3747 0.1285 + 0.0105 -0.1685 -0.0087 + 854. (0.00176) RY*( 3) C148 s( 20.17%)p 3.96( 79.83%) + 0.0000 -0.0046 0.4483 -0.0266 0.0071 + 0.4193 -0.0631 0.0132 0.0975 -0.0015 + 0.0191 -0.7608 -0.1719 + 855. (0.00128) RY*( 4) C148 s( 36.04%)p 1.77( 63.96%) + 0.0000 -0.0085 0.5106 -0.3157 0.0033 + 0.1454 -0.4378 -0.0038 0.0821 -0.2055 + 0.0030 0.5150 -0.3353 + 856. (0.00104) RY*( 5) C148 s( 11.30%)p 7.85( 88.70%) + -0.0000 0.0001 -0.1979 0.2717 -0.0075 + -0.1772 0.1766 -0.0005 -0.0812 -0.6070 + -0.0046 -0.0980 -0.6631 + 857. (0.00075) RY*( 6) C148 s( 1.61%)p61.22( 98.39%) + -0.0000 0.0067 0.1266 -0.0011 -0.0057 + -0.0472 -0.1041 0.0020 0.0128 -0.7448 + 0.0027 -0.0841 0.6394 + 858. (0.00055) RY*( 7) C148 s( 13.28%)p 6.53( 86.72%) + -0.0000 0.0102 0.3556 -0.0792 -0.0044 + 0.2374 0.8574 0.0031 0.0104 -0.0647 + -0.0013 0.2632 0.0454 + 859. (0.00032) RY*( 8) C148 s( 91.71%)p 0.09( 8.29%) + 0.0000 -0.0061 0.3212 0.9022 0.0153 + 0.0822 -0.1290 -0.0049 0.0152 0.1140 + 0.0173 0.1975 0.0817 + 860. (0.00302) RY*( 1) C149 s( 41.56%)p 1.41( 58.44%) + -0.0000 -0.0048 0.6414 -0.0647 0.0093 + -0.1903 -0.1574 0.0372 -0.5039 0.2626 + -0.0220 0.4148 0.1628 + 861. (0.00195) RY*( 2) C149 s( 20.40%)p 3.90( 79.60%) + 0.0000 -0.0055 0.4055 0.1989 0.0048 + 0.1697 -0.2163 -0.0002 -0.2948 -0.4719 + -0.0074 -0.6385 -0.0548 + 862. (0.00147) RY*( 3) C149 s( 14.91%)p 5.71( 85.09%) + -0.0000 0.0141 0.2814 -0.2640 0.0048 + 0.7439 0.0375 -0.0027 0.3134 0.0894 + 0.0017 0.0333 0.4345 + 863. (0.00133) RY*( 4) C149 s( 18.27%)p 4.47( 81.73%) + -0.0000 0.0009 0.3218 -0.2813 -0.0057 + -0.5412 -0.2929 -0.0054 0.6096 -0.0200 + -0.0080 -0.2076 0.1529 + 864. (0.00071) RY*( 5) C149 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.0087 0.3331 0.1860 0.0059 + 0.0180 0.3149 0.0023 0.2977 -0.5854 + -0.0043 0.4880 -0.2922 + 865. (0.00041) RY*( 6) C149 s( 5.41%)p17.50( 94.59%) + 0.0000 -0.0128 0.2085 0.1021 0.0122 + 0.2600 -0.2945 0.0006 0.2143 0.4491 + -0.0026 -0.0343 -0.7367 + 866. (0.00030) RY*( 7) C149 s( 29.15%)p 2.43( 70.85%) + -0.0000 0.0028 0.2698 0.4676 -0.0022 + -0.1365 0.6386 0.0043 0.1363 0.3942 + -0.0098 -0.3011 0.1316 + 867. (0.00026) RY*( 8) C149 s( 55.67%)p 0.80( 44.33%) + -0.0000 0.0071 -0.1139 0.7373 0.0048 + 0.0434 -0.4974 0.0002 0.1890 0.0101 + 0.0036 0.2138 0.3354 + 868. (0.00693) RY*( 1) O150 s( 0.67%)p99.99( 99.33%) + 0.0000 0.0007 0.0805 -0.0133 -0.0188 + 0.8619 -0.0577 -0.0017 -0.0107 -0.0026 + -0.0135 0.4941 -0.0481 + 869. (0.00439) RY*( 2) O150 s( 36.48%)p 1.74( 63.52%) + 0.0000 -0.0027 0.6040 0.0033 0.0204 + -0.4119 0.0731 -0.0023 -0.2699 0.0384 + -0.0309 0.6177 -0.0543 + 870. (0.00283) RY*( 3) O150 s( 54.68%)p 0.83( 45.32%) + 0.0000 0.0169 0.7393 -0.0073 0.0170 + 0.2694 0.1405 -0.0057 -0.0239 0.0566 + -0.0289 -0.5857 -0.1136 + 871. (0.00252) RY*( 4) O150 s( 4.68%)p20.38( 95.32%) + 0.0000 0.0070 0.1790 -0.1211 -0.0016 + -0.1019 0.0361 0.0438 0.9529 0.0063 + 0.0062 0.1638 -0.0685 + 872. (0.00017) RY*( 5) O150 s( 4.44%)p21.53( 95.56%) + -0.0000 -0.0085 0.2016 0.0605 0.0031 + 0.0048 -0.6095 0.0034 0.0537 0.0506 + 0.0004 -0.0352 0.7599 + 873. (0.00010) RY*( 6) O150 s( 2.27%)p43.01( 97.73%) + 874. (0.00006) RY*( 7) O150 s( 5.32%)p17.79( 94.68%) + 875. (0.00004) RY*( 8) O150 s( 91.28%)p 0.10( 8.72%) + 876. (0.00263) RY*( 1) C151 s( 26.92%)p 2.72( 73.08%) + 0.0000 -0.0164 0.4798 0.1968 0.0218 + -0.4217 -0.0825 -0.0239 0.2421 -0.2634 + -0.0410 0.6419 0.0590 + 877. (0.00179) RY*( 2) C151 s( 2.26%)p43.20( 97.74%) + -0.0000 0.0053 0.1415 -0.0507 0.0024 + 0.6613 0.5692 0.0012 0.1510 -0.0797 + -0.0055 0.2987 0.3125 + 878. (0.00118) RY*( 3) C151 s( 19.04%)p 4.25( 80.96%) + -0.0000 0.0053 0.3689 -0.2330 0.0025 + 0.0723 -0.1575 0.0148 0.5272 -0.4232 + -0.0093 -0.5588 0.1000 + 879. (0.00021) RY*( 4) C151 s( 31.59%)p 2.17( 68.41%) + -0.0000 0.0028 -0.3834 0.4110 -0.0008 + -0.3931 0.5979 0.0128 0.2774 -0.2207 + 0.0042 -0.2150 -0.0015 + 880. (0.00013) RY*( 5) C151 s( 40.90%)p 1.44( 59.10%) + -0.0000 0.0035 -0.3769 0.5167 -0.0038 + 0.4274 -0.4812 0.0166 0.3077 -0.2084 + 0.0086 0.1532 -0.1218 + 881. (0.00014) RY*( 6) C151 s( 6.54%)p14.29( 93.46%) + -0.0000 -0.0019 -0.0122 0.2554 -0.0065 + -0.0560 -0.1682 0.0088 -0.4635 -0.3040 + 0.0121 -0.1459 0.7579 + 882. (0.00006) RY*( 7) C151 s( 25.57%)p 2.91( 74.43%) + 883. (0.00003) RY*( 8) C151 s( 47.07%)p 1.12( 52.93%) + 884. (0.00099) RY*( 1) H152 s(100.00%) + -0.0020 1.0000 + 885. (0.00294) RY*( 1) H153 s(100.00%) + -0.0078 1.0000 + 886. (0.00264) RY*( 1) H154 s(100.00%) + -0.0068 1.0000 + 887. (0.00273) RY*( 1) H155 s(100.00%) + -0.0093 1.0000 + 888. (0.00211) RY*( 1) H156 s(100.00%) + -0.0049 1.0000 + 889. (0.00291) RY*( 1) H157 s(100.00%) + -0.0076 1.0000 + 890. (0.00248) RY*( 1) H158 s(100.00%) + -0.0083 1.0000 + 891. (0.00276) RY*( 1) H159 s(100.00%) + -0.0076 1.0000 + 892. (0.00096) RY*( 1) H160 s(100.00%) + -0.0019 1.0000 + 893. (0.00306) RY*( 1) H161 s(100.00%) + -0.0081 1.0000 + 894. (0.00256) RY*( 1) C162 s( 25.83%)p 2.87( 74.17%) + 0.0000 -0.0157 0.4797 0.1673 0.0326 + -0.4857 0.1839 -0.0377 0.5014 0.0291 + -0.0117 0.3595 0.2964 + 895. (0.00178) RY*( 2) C162 s( 1.84%)p53.20( 98.16%) + 0.0000 -0.0053 -0.0170 0.1347 0.0159 + 0.2403 0.0466 -0.0053 0.7169 0.1775 + 0.0025 -0.3289 -0.5174 + 896. (0.00108) RY*( 3) C162 s( 11.07%)p 8.03( 88.93%) + -0.0000 0.0067 0.3170 -0.1008 -0.0115 + -0.3596 0.3760 -0.0108 -0.2820 0.3182 + -0.0091 -0.6607 -0.0318 + 897. (0.00024) RY*( 4) C162 s( 37.63%)p 1.66( 62.37%) + -0.0000 0.0106 -0.3430 0.5085 -0.0122 + -0.6104 -0.1416 -0.0005 -0.1005 -0.3062 + -0.0027 -0.0779 -0.3478 + 898. (0.00015) RY*( 5) C162 s( 42.58%)p 1.35( 57.42%) + -0.0000 -0.0021 -0.3564 0.5466 -0.0165 + 0.1983 0.1609 0.0118 0.1058 0.1542 + -0.0005 -0.2719 0.6322 + 899. (0.00012) RY*( 6) C162 s( 8.49%)p10.78( 91.51%) + -0.0000 -0.0005 -0.1342 0.2586 -0.0090 + 0.0395 0.3140 0.0087 -0.2419 0.6546 + -0.0003 0.4865 -0.3018 + 900. (0.00005) RY*( 7) C162 s( 43.67%)p 1.29( 56.33%) + 901. (0.00002) RY*( 8) C162 s( 28.79%)p 2.47( 71.21%) + 902. (0.00653) RY*( 1) O163 s( 0.04%)p99.99( 99.96%) + -0.0000 -0.0041 -0.0119 0.0151 0.0038 + -0.3278 0.0242 0.0088 -0.4339 0.0505 + -0.0219 0.8327 -0.0825 + 903. (0.00449) RY*( 2) O163 s( 34.62%)p 1.89( 65.38%) + 0.0000 -0.0037 0.5882 -0.0149 0.0134 + 0.1419 -0.0066 -0.0263 0.6710 -0.0842 + -0.0176 0.4119 -0.0745 + 904. (0.00315) RY*( 3) O163 s( 57.56%)p 0.74( 42.44%) + 0.0000 0.0178 0.7585 0.0054 0.0074 + 0.0600 0.0099 -0.0264 -0.5530 -0.1346 + -0.0093 -0.2622 -0.1650 + 905. (0.00159) RY*( 4) O163 s( 2.78%)p34.96( 97.22%) + -0.0000 0.0027 0.1368 -0.0954 -0.0438 + -0.9239 0.0634 0.0046 0.2209 -0.0223 + -0.0117 -0.2490 -0.0350 + 906. (0.00015) RY*( 5) O163 s( 7.96%)p11.56( 92.04%) + 0.0000 0.0078 -0.0741 0.2721 -0.0050 + -0.0837 -0.8010 -0.0017 0.0036 -0.5205 + -0.0027 0.0156 -0.0217 + 907. (0.00010) RY*( 6) O163 s( 9.15%)p 9.92( 90.85%) + 908. (0.00007) RY*( 7) O163 s( 1.53%)p64.25( 98.47%) + 909. (0.00005) RY*( 8) O163 s( 86.23%)p 0.16( 13.77%) + 910. (0.00535) RY*( 1) C164 s( 7.13%)p13.03( 92.87%) + 0.0000 -0.0151 0.2603 -0.0573 -0.0379 + 0.6411 -0.1852 -0.0253 0.6000 0.0554 + -0.0128 0.3435 0.0109 + 911. (0.00277) RY*( 2) C164 s( 1.56%)p62.93( 98.44%) + -0.0000 0.0010 0.1206 0.0330 0.0194 + 0.7056 0.0959 -0.0244 -0.5119 -0.1172 + -0.0004 -0.4401 0.0825 + 912. (0.00186) RY*( 3) C164 s( 49.40%)p 1.02( 50.60%) + -0.0000 0.0023 0.6982 -0.0807 0.0025 + -0.1324 0.1046 -0.0040 -0.4391 0.0846 + -0.0213 0.5093 0.1326 + 913. (0.00135) RY*( 4) C164 s( 28.39%)p 2.52( 71.61%) + 0.0000 -0.0074 -0.3472 0.4040 0.0043 + 0.1221 0.3351 0.0066 -0.0612 -0.5399 + 0.0021 0.4695 0.2706 + 914. (0.00082) RY*( 5) C164 s( 6.76%)p13.79( 93.24%) + 0.0000 -0.0078 0.1999 -0.1662 -0.0060 + -0.0049 0.8010 0.0015 0.2388 -0.1174 + -0.0000 -0.1228 -0.4525 + 915. (0.00068) RY*( 6) C164 s( 36.60%)p 1.73( 63.40%) + 0.0000 -0.0069 0.5104 0.3246 -0.0115 + -0.2355 -0.1590 0.0052 0.2854 -0.5103 + -0.0060 -0.4036 0.2201 + 916. (0.00043) RY*( 7) C164 s( 1.59%)p61.87( 98.41%) + -0.0000 0.0010 0.0222 0.1242 0.0029 + 0.0327 -0.3919 0.0054 -0.2021 -0.3787 + -0.0034 0.1711 -0.7848 + 917. (0.00019) RY*( 8) C164 s( 68.49%)p 0.46( 31.51%) + 0.0000 0.0000 0.0875 0.8229 -0.0128 + 0.0304 0.1127 0.0023 0.0150 0.5165 + -0.0152 -0.0308 -0.1821 + 918. (0.00333) RY*( 1) C165 s( 24.60%)p 3.06( 75.40%) + 0.0000 -0.0051 0.4910 -0.0705 0.0385 + -0.5160 0.2370 0.0048 0.1713 0.1387 + 0.0264 -0.6101 -0.0923 + 919. (0.00200) RY*( 2) C165 s( 4.00%)p24.02( 96.00%) + 0.0000 -0.0009 0.1613 0.1181 0.0015 + 0.1614 -0.0290 -0.0062 -0.8818 -0.1767 + 0.0011 -0.2886 -0.2025 + 920. (0.00182) RY*( 3) C165 s( 18.92%)p 4.29( 81.08%) + 0.0000 -0.0060 0.2669 0.3434 -0.0029 + -0.6335 -0.3435 -0.0012 -0.1562 -0.1545 + 0.0071 0.4868 0.0784 + 921. (0.00131) RY*( 4) C165 s( 56.60%)p 0.77( 43.40%) + 0.0000 0.0003 0.7516 -0.0340 0.0037 + 0.4974 -0.2530 -0.0068 0.2209 -0.0080 + 0.0149 0.1812 -0.2014 + 922. (0.00070) RY*( 5) C165 s( 8.99%)p10.12( 91.01%) + 0.0000 -0.0094 -0.0611 0.2934 -0.0031 + 0.1154 -0.3354 0.0005 0.2542 -0.6429 + -0.0021 -0.4372 0.3394 + 923. (0.00067) RY*( 6) C165 s( 0.78%)p99.99( 99.22%) + -0.0000 -0.0015 0.0361 0.0808 0.0064 + 0.0891 -0.4494 -0.0096 -0.1404 0.6530 + -0.0063 -0.2031 0.5428 + 924. (0.00033) RY*( 7) C165 s( 60.91%)p 0.64( 39.09%) + 0.0000 -0.0001 0.1048 0.7734 0.0036 + 0.1915 0.5469 -0.0029 0.0506 0.1488 + 0.0049 0.0698 0.1594 + 925. (0.00019) RY*( 8) C165 s( 25.06%)p 2.99( 74.94%) + -0.0000 0.0122 -0.2816 0.4137 -0.0072 + -0.0247 -0.3837 0.0031 0.1814 0.2520 + -0.0091 -0.1917 -0.6843 + 926. (0.00835) RY*( 1) O166 s( 1.69%)p58.12( 98.31%) + 0.0000 0.0038 0.1299 -0.0037 0.0111 + -0.4236 0.0331 -0.0222 0.7828 -0.0575 + -0.0126 0.4291 -0.0403 + 927. (0.00645) RY*( 2) O166 s( 39.76%)p 1.52( 60.24%) + 0.0000 0.0048 0.6305 -0.0082 0.0017 + -0.1393 -0.0230 -0.0126 0.2240 0.0282 + 0.0361 -0.7255 0.0603 + 928. (0.00374) RY*( 3) O166 s( 0.94%)p99.99( 99.06%) + 0.0000 -0.0008 0.0902 0.0362 -0.0397 + -0.8452 0.0009 -0.0261 -0.5169 -0.0019 + 0.0071 0.0817 0.0049 + 929. (0.00245) RY*( 4) O166 s( 56.45%)p 0.77( 43.55%) + 0.0000 0.0108 0.7497 -0.0488 0.0112 + 0.2847 -0.0429 -0.0158 -0.2535 0.0265 + 0.0304 0.5297 0.0758 + 930. (0.00009) RY*( 5) O166 s( 39.32%)p 1.54( 60.68%) + 931. (0.00010) RY*( 6) O166 s( 1.51%)p65.15( 98.49%) + 932. (0.00004) RY*( 7) O166 s( 42.55%)p 1.35( 57.45%) + 933. (0.00003) RY*( 8) O166 s( 17.51%)p 4.71( 82.49%) + 934. (0.00267) RY*( 1) C167 s( 25.45%)p 2.93( 74.55%) + 0.0000 -0.0106 0.4774 0.1626 -0.0231 + 0.2047 -0.2160 -0.0317 0.4283 -0.1566 + 0.0309 -0.6453 -0.1736 + 935. (0.00198) RY*( 2) C167 s( 1.17%)p84.68( 98.83%) + 0.0000 0.0012 0.1044 -0.0277 -0.0012 + -0.2380 -0.2872 -0.0090 0.6679 0.4260 + 0.0023 0.3454 0.3198 + 936. (0.00103) RY*( 3) C167 s( 18.44%)p 4.42( 81.56%) + -0.0000 0.0085 0.3977 -0.1616 0.0162 + 0.5652 -0.3355 0.0006 -0.1519 0.0250 + 0.0100 0.5188 -0.3008 + 937. (0.00018) RY*( 4) C167 s( 9.30%)p 9.75( 90.70%) + 0.0000 -0.0021 0.2572 -0.1638 -0.0062 + 0.2660 0.5866 -0.0116 0.2606 -0.4323 + 0.0146 0.1967 0.4453 + 938. (0.00014) RY*( 5) C167 s( 50.64%)p 0.97( 49.36%) + 0.0000 -0.0001 0.5064 -0.5000 -0.0093 + -0.2378 0.3099 -0.0085 -0.2432 0.4902 + 0.0022 -0.2003 -0.0364 + 939. (0.00012) RY*( 6) C167 s( 10.28%)p 8.73( 89.72%) + -0.0000 0.0040 -0.0493 0.3167 0.0044 + 0.5173 -0.0174 -0.0037 -0.2516 0.4643 + 0.0018 -0.2148 0.5517 + 940. (0.00006) RY*( 7) C167 s( 38.44%)p 1.60( 61.56%) + 941. (0.00002) RY*( 8) C167 s( 46.18%)p 1.17( 53.82%) + 942. (0.00096) RY*( 1) H168 s(100.00%) + -0.0019 1.0000 + 943. (0.00264) RY*( 1) H169 s(100.00%) + -0.0073 1.0000 + 944. (0.00242) RY*( 1) H170 s(100.00%) + -0.0066 1.0000 + 945. (0.00247) RY*( 1) H171 s(100.00%) + -0.0079 1.0000 + 946. (0.00305) RY*( 1) H172 s(100.00%) + -0.0067 1.0000 + 947. (0.00252) RY*( 1) H173 s(100.00%) + -0.0081 1.0000 + 948. (0.00224) RY*( 1) H174 s(100.00%) + -0.0077 1.0000 + 949. (0.00251) RY*( 1) H175 s(100.00%) + -0.0072 1.0000 + 950. (0.00108) RY*( 1) H176 s(100.00%) + -0.0022 1.0000 + 951. (0.00255) RY*( 1) H177 s(100.00%) + -0.0074 1.0000 + 952. (0.00350) RY*( 1) C178 s( 12.05%)p 7.30( 87.95%) + 0.0000 -0.0118 0.3425 -0.0553 0.0239 + -0.3104 0.1531 0.0444 -0.8315 0.0486 + -0.0158 0.1783 0.1771 + 953. (0.00159) RY*( 2) C178 s( 36.78%)p 1.72( 63.22%) + 0.0000 0.0134 0.5594 -0.2339 0.0053 + -0.2976 -0.3686 -0.0007 0.2830 0.0503 + -0.0137 -0.4231 0.3821 + 954. (0.00125) RY*( 3) C178 s( 1.19%)p83.10( 98.81%) + -0.0000 0.0025 0.0463 0.0987 -0.0097 + 0.3221 0.3952 -0.0132 -0.2331 -0.1270 + -0.0128 -0.8068 -0.0796 + 955. (0.00084) RY*( 4) C178 s( 25.40%)p 2.94( 74.60%) + 0.0000 -0.0156 0.4006 0.3054 0.0037 + 0.3916 0.4450 0.0095 0.2526 0.0363 + 0.0012 0.3079 0.4844 + 956. (0.00032) RY*( 5) C178 s( 31.94%)p 2.13( 68.06%) + 0.0000 0.0004 0.1928 0.5313 -0.0005 + -0.5916 0.3056 0.0134 0.2343 0.1606 + -0.0050 -0.0651 -0.3899 + 957. (0.00027) RY*( 6) C178 s( 28.37%)p 2.53( 71.63%) + 0.0000 -0.0074 0.5280 -0.0692 0.0075 + 0.2057 -0.1320 0.0070 0.0154 -0.5982 + 0.0017 0.1797 -0.5159 + 958. (0.00015) RY*( 7) C178 s( 53.35%)p 0.87( 46.65%) + -0.0000 0.0064 -0.1311 0.7185 -0.0028 + 0.0190 -0.4956 -0.0010 -0.1802 -0.3368 + -0.0041 -0.0754 0.2626 + 959. (0.00011) RY*( 8) C178 s( 10.86%)p 8.21( 89.14%) + 0.0000 0.0054 0.2697 0.1892 0.0059 + 0.4061 -0.3603 0.0117 -0.1463 0.6931 + -0.0027 -0.0125 -0.3074 + 960. (0.00688) RY*( 1) O179 s( 5.16%)p18.37( 94.84%) + 0.0000 0.0074 0.2267 -0.0134 0.0159 + -0.8878 0.0330 -0.0151 0.3926 -0.0129 + -0.0096 -0.0554 -0.0344 + 961. (0.00539) RY*( 2) O179 s( 44.73%)p 1.24( 55.27%) + 0.0000 -0.0006 0.6688 0.0084 -0.0005 + -0.0871 -0.0653 0.0185 -0.5083 0.1158 + -0.0349 0.5114 -0.0766 + 962. (0.00273) RY*( 3) O179 s( 43.65%)p 1.29( 56.35%) + 0.0000 0.0165 0.6585 -0.0507 0.0126 + 0.3950 -0.1035 0.0239 0.4574 0.1209 + -0.0159 -0.3982 -0.1155 + 963. (0.00268) RY*( 4) O179 s( 0.43%)p99.99( 99.57%) + -0.0000 0.0038 0.0649 0.0099 -0.0194 + -0.2076 -0.0534 -0.0290 -0.6088 0.0829 + -0.0223 -0.7550 -0.0223 + 964. (0.00016) RY*( 5) O179 s( 1.50%)p65.59( 98.50%) + 0.0000 0.0069 -0.0367 0.1167 -0.0000 + 0.0292 0.7924 0.0048 -0.0037 0.3843 + -0.0027 -0.0071 -0.4565 + 965. (0.00008) RY*( 6) O179 s( 19.02%)p 4.26( 80.98%) + 966. (0.00006) RY*( 7) O179 s( 83.56%)p 0.20( 16.44%) + 967. (0.00006) RY*( 8) O179 s( 1.75%)p56.26( 98.25%) + 968. (0.00314) RY*( 1) C180 s( 39.04%)p 1.56( 60.96%) + 0.0000 -0.0111 0.6239 -0.0311 -0.0028 + 0.0907 -0.0269 -0.0067 0.0896 -0.1351 + -0.0449 0.7565 0.0063 + 969. (0.00233) RY*( 2) C180 s( 2.47%)p39.45( 97.53%) + 0.0000 -0.0049 -0.0369 0.1527 0.0086 + 0.9280 0.0507 -0.0040 -0.0817 -0.2899 + -0.0002 -0.1156 0.0859 + 970. (0.00129) RY*( 3) C180 s( 42.94%)p 1.33( 57.06%) + -0.0000 0.0101 0.6319 -0.1733 0.0059 + -0.0605 -0.2598 0.0043 0.1982 -0.1405 + -0.0122 -0.5820 0.3185 + 971. (0.00102) RY*( 4) C180 s( 1.21%)p81.51( 98.79%) + 0.0000 -0.0021 0.0961 -0.0536 0.0039 + -0.1877 -0.0018 -0.0028 -0.9047 -0.3429 + -0.0040 -0.0145 0.1278 + 972. (0.00059) RY*( 5) C180 s( 40.74%)p 1.45( 59.26%) + 0.0000 -0.0140 0.2981 0.5642 -0.0032 + -0.1628 0.5992 0.0129 0.0568 -0.1881 + -0.0074 -0.2198 -0.3464 + 973. (0.00040) RY*( 6) C180 s( 10.20%)p 8.80( 89.80%) + 0.0000 -0.0077 0.2822 -0.1494 0.0083 + 0.2205 0.3534 0.0037 -0.2948 0.7907 + -0.0048 -0.0777 0.0793 + 974. (0.00019) RY*( 7) C180 s( 29.73%)p 2.36( 70.27%) + -0.0000 0.0045 0.1396 0.5270 0.0045 + 0.0579 -0.6667 0.0013 -0.1886 0.2930 + -0.0066 -0.0467 -0.3623 + 975. (0.00015) RY*( 8) C180 s( 33.55%)p 1.98( 66.45%) + -0.0000 0.0101 -0.1054 0.5695 -0.0049 + -0.1143 0.0216 0.0031 0.0428 0.1179 + 0.0018 0.1345 0.7856 + 976. (0.00330) RY*( 1) C181 s( 38.11%)p 1.62( 61.89%) + 0.0000 -0.0094 0.6154 -0.0484 0.0370 + -0.5908 0.1158 -0.0223 0.4318 0.0691 + 0.0173 -0.2461 -0.0492 + 977. (0.00248) RY*( 2) C181 s( 1.65%)p59.47( 98.35%) + 0.0000 -0.0016 0.0547 0.1164 0.0020 + -0.0946 0.0153 -0.0077 -0.6446 0.1583 + -0.0048 -0.6893 -0.2418 + 978. (0.00141) RY*( 3) C181 s( 5.91%)p15.92( 94.09%) + 0.0000 -0.0013 0.1424 0.1970 -0.0042 + -0.5359 -0.2438 -0.0027 -0.5215 -0.2116 + 0.0031 0.4649 0.2479 + 979. (0.00102) RY*( 4) C181 s( 41.95%)p 1.38( 58.05%) + 0.0000 0.0096 0.6448 -0.0604 0.0037 + 0.4369 -0.0816 -0.0132 -0.2114 0.4742 + 0.0071 0.3210 -0.1002 + 980. (0.00065) RY*( 5) C181 s( 32.36%)p 2.09( 67.64%) + 0.0000 -0.0121 0.2299 0.5202 -0.0056 + 0.2187 -0.2173 -0.0054 0.1231 -0.5472 + 0.0090 0.0115 -0.5163 + 981. (0.00032) RY*( 6) C181 s( 2.33%)p42.00( 97.67%) + 0.0000 -0.0019 0.1378 -0.0653 -0.0019 + 0.1895 -0.7318 -0.0056 0.1220 -0.0945 + -0.0077 -0.3553 0.5051 + 982. (0.00020) RY*( 7) C181 s( 46.63%)p 1.14( 53.37%) + -0.0000 0.0003 0.1005 0.6754 0.0054 + 0.1716 0.4308 -0.0042 0.0414 0.0717 + -0.0012 -0.1065 0.5481 + 983. (0.00010) RY*( 8) C181 s( 30.94%)p 2.23( 69.06%) + -0.0000 0.0143 -0.3140 0.4589 -0.0028 + -0.2243 -0.3896 0.0109 0.2220 0.6218 + -0.0002 0.0845 -0.2131 + 984. (0.00793) RY*( 1) O182 s( 2.99%)p32.42( 97.01%) + 0.0000 0.0067 0.1724 -0.0119 0.0116 + -0.1701 0.0268 -0.0112 0.3624 -0.0347 + -0.0219 0.8970 -0.0498 + 985. (0.00592) RY*( 2) O182 s( 41.67%)p 1.40( 58.33%) + 0.0000 0.0016 0.6455 -0.0056 0.0072 + -0.1170 -0.0021 -0.0306 0.6307 -0.0464 + 0.0224 -0.3971 0.1021 + 986. (0.00343) RY*( 3) O182 s( 1.35%)p73.28( 98.65%) + 0.0000 0.0004 0.1141 0.0211 -0.0423 + -0.9329 -0.0108 -0.0232 -0.3304 -0.0098 + -0.0017 -0.0656 -0.0119 + 987. (0.00242) RY*( 4) O182 s( 49.91%)p 1.00( 50.09%) + 0.0000 0.0142 0.7058 -0.0288 0.0089 + 0.2840 -0.0216 -0.0292 -0.5974 -0.0317 + 0.0123 0.1683 0.1801 + 988. (0.00009) RY*( 5) O182 s( 1.10%)p89.85( 98.90%) + 989. (0.00006) RY*( 6) O182 s( 2.05%)p47.72( 97.95%) + 990. (0.00004) RY*( 7) O182 s( 99.36%)p 0.01( 0.64%) + 991. (0.00004) RY*( 8) O182 s( 1.34%)p73.81( 98.66%) + 992. (0.00270) RY*( 1) C183 s( 23.36%)p 3.28( 76.64%) + 0.0000 -0.0119 0.4666 0.1252 -0.0231 + 0.1721 -0.2934 -0.0426 0.6612 -0.0256 + 0.0131 -0.3804 -0.2563 + 993. (0.00166) RY*( 2) C183 s( 9.57%)p 9.45( 90.43%) + -0.0000 0.0099 0.2834 -0.1235 -0.0051 + 0.0040 -0.0974 -0.0125 0.3721 0.2069 + -0.0006 0.6896 0.4877 + 994. (0.00099) RY*( 3) C183 s( 14.82%)p 5.75( 85.18%) + -0.0000 0.0077 0.3798 -0.0626 0.0186 + 0.6782 -0.2477 -0.0076 -0.5208 0.1775 + 0.0036 0.1091 -0.1239 + 995. (0.00034) RY*( 4) C183 s( 17.75%)p 4.63( 82.25%) + 0.0000 -0.0079 0.3949 -0.1466 -0.0074 + 0.2090 0.8132 -0.0156 0.0327 -0.2632 + 0.0009 -0.1340 0.1701 + 996. (0.00028) RY*( 5) C183 s( 39.34%)p 1.54( 60.66%) + -0.0000 -0.0015 -0.3595 0.5139 0.0039 + 0.4823 0.0315 -0.0001 0.1910 -0.4931 + 0.0043 0.3045 -0.0256 + 997. (0.00020) RY*( 6) C183 s( 7.59%)p12.18( 92.41%) + 0.0000 -0.0053 0.1962 -0.1933 -0.0002 + -0.2500 0.0937 0.0020 -0.0051 -0.2392 + 0.0014 0.4976 -0.7403 + 998. (0.00007) RY*( 7) C183 s( 34.18%)p 1.93( 65.82%) + 999. (0.00004) RY*( 8) C183 s( 53.30%)p 0.88( 46.70%) +1000. (0.00119) RY*( 1) H184 s(100.00%) + -0.0024 1.0000 +1001. (0.00354) RY*( 1) H185 s(100.00%) + -0.0084 1.0000 +1002. (0.00251) RY*( 1) H186 s(100.00%) + -0.0070 1.0000 +1003. (0.00266) RY*( 1) H187 s(100.00%) + -0.0084 1.0000 +1004. (0.00275) RY*( 1) H188 s(100.00%) + -0.0088 1.0000 +1005. (0.00257) RY*( 1) H189 s(100.00%) + -0.0085 1.0000 +1006. (0.00244) RY*( 1) H190 s(100.00%) + -0.0079 1.0000 +1007. (0.00256) RY*( 1) H191 s(100.00%) + -0.0074 1.0000 +1008. (0.00142) RY*( 1) H192 s(100.00%) + -0.0024 1.0000 +1009. (0.00304) RY*( 1) H193 s(100.00%) + -0.0080 1.0000 +1010. (0.01496) BD*( 1) C 1- O 2 + ( 67.99%) 0.8245* C 1 s( 20.29%)p 3.93( 79.71%) + 0.0001 0.4494 -0.0276 0.0150 0.6164 + 0.0244 0.0147 0.1840 -0.0163 -0.0006 + -0.6174 -0.0248 -0.0216 + ( 32.01%) -0.5658* O 2 s( 28.05%)p 2.57( 71.95%) + -0.0001 0.5291 -0.0222 -0.0010 -0.5729 + 0.0168 0.0028 -0.1285 0.0232 -0.0073 + 0.6110 -0.0242 -0.0036 +1011. (0.01827) BD*( 1) C 1- H 7 + ( 37.32%) 0.6109* C 1 s( 26.28%)p 2.81( 73.72%) + 0.0001 0.5126 -0.0025 -0.0022 -0.0518 + -0.0037 0.0001 -0.8544 0.0137 0.0048 + 0.0663 -0.0041 0.0030 + ( 62.68%) -0.7917* H 7 s(100.00%) + 1.0000 0.0051 +1012. (0.02843) BD*( 1) C 1- H 8 + ( 39.24%) 0.6264* C 1 s( 26.64%)p 2.75( 73.36%) + -0.0002 -0.5161 -0.0067 0.0030 0.7421 + 0.0108 -0.0053 -0.3337 0.0110 0.0000 + 0.2665 -0.0110 0.0022 + ( 60.76%) -0.7795* H 8 s(100.00%) + -1.0000 -0.0071 +1013. (0.02936) BD*( 1) C 1- H 9 + ( 39.55%) 0.6289* C 1 s( 26.88%)p 2.72( 73.12%) + -0.0002 -0.5184 -0.0097 0.0025 -0.2550 + 0.0081 0.0025 -0.3525 0.0046 0.0065 + -0.7360 -0.0060 -0.0007 + ( 60.45%) -0.7775* H 9 s(100.00%) + -1.0000 -0.0071 +1014. (0.02687) BD*( 1) O 2- C 3 + ( 32.13%) 0.5668* O 2 s( 28.60%)p 2.50( 71.40%) + 0.0000 -0.5345 0.0157 -0.0004 -0.1520 + 0.0160 -0.0030 -0.8174 0.0257 0.0049 + 0.1472 -0.0146 0.0039 + ( 67.87%) -0.8238* C 3 s( 19.81%)p 4.05( 80.19%) + -0.0001 -0.4442 -0.0237 -0.0133 0.1853 + -0.0043 0.0111 0.8518 0.0280 0.0290 + -0.1995 0.0210 0.0007 +1015. (0.03333) BD*( 1) C 3- C 4 + ( 50.72%) 0.7122* C 3 s( 28.09%)p 2.56( 71.91%) + 0.0003 0.5299 0.0059 0.0034 0.5643 + 0.0130 0.0008 0.2854 0.0121 0.0032 + 0.5647 0.0082 -0.0030 + ( 49.28%) -0.7020* C 4 s( 27.29%)p 2.66( 72.71%) + 0.0002 0.5222 0.0109 0.0038 -0.5863 + -0.0034 0.0013 -0.3012 -0.0027 0.0023 + -0.5410 -0.0036 0.0035 +1016. (0.03405) BD*( 1) C 3- H 10 + ( 37.43%) 0.6118* C 3 s( 26.61%)p 2.76( 73.39%) + -0.0001 -0.5157 0.0127 0.0052 0.7361 + -0.0118 -0.0001 -0.4365 -0.0054 0.0064 + -0.0312 0.0187 0.0052 + ( 62.57%) -0.7910* H 10 s(100.00%) + -1.0000 -0.0073 +1017. (0.02417) BD*( 1) C 3- H 11 + ( 37.64%) 0.6135* C 3 s( 25.55%)p 2.91( 74.45%) + -0.0001 -0.5054 0.0036 0.0040 -0.3231 + 0.0220 0.0057 -0.0058 0.0047 0.0023 + 0.7996 -0.0087 -0.0065 + ( 62.36%) -0.7897* H 11 s(100.00%) + -1.0000 -0.0061 +1018. (0.02735) BD*( 1) C 4- O 5 + ( 67.49%) 0.8215* C 4 s( 19.77%)p 4.06( 80.23%) + -0.0001 -0.4437 -0.0257 -0.0129 -0.7703 + -0.0039 -0.0283 0.4225 0.0166 0.0138 + 0.1706 0.0090 0.0074 + ( 32.51%) -0.5701* O 5 s( 27.02%)p 2.70( 72.98%) + 0.0000 -0.5194 0.0196 -0.0004 0.7124 + -0.0337 0.0001 -0.4237 0.0066 0.0055 + -0.2038 0.0013 0.0040 +1019. (0.03433) BD*( 1) C 4- H 12 + ( 38.29%) 0.6188* C 4 s( 26.53%)p 2.77( 73.47%) + -0.0002 -0.5150 0.0100 0.0044 0.2074 + 0.0027 -0.0052 0.1670 -0.0096 -0.0053 + -0.8146 0.0039 0.0037 + ( 61.71%) -0.7855* H 12 s(100.00%) + -1.0000 -0.0078 +1020. (0.03378) BD*( 1) C 4- H 13 + ( 37.76%) 0.6145* C 4 s( 26.49%)p 2.78( 73.51%) + -0.0001 -0.5145 0.0113 0.0049 -0.1373 + 0.0145 -0.0011 -0.8377 0.0021 0.0043 + 0.1187 -0.0067 -0.0070 + ( 62.24%) -0.7889* H 13 s(100.00%) + -1.0000 -0.0077 +1021. (0.01081) BD*( 1) O 5- C 6 + ( 31.68%) 0.5629* O 5 s( 28.42%)p 2.52( 71.58%) + 0.0001 -0.5325 0.0260 0.0017 -0.6818 + 0.0322 -0.0021 -0.3040 -0.0058 0.0073 + -0.3967 0.0077 0.0047 + ( 68.32%) -0.8265* C 6 s( 20.19%)p 3.95( 79.81%) + -0.0001 -0.4482 -0.0242 -0.0196 0.7381 + 0.0104 0.0203 0.3096 0.0229 0.0141 + 0.3940 0.0217 0.0212 +1022. (0.03068) BD*( 1) C 6- H 14 + ( 38.84%) 0.6233* C 6 s( 26.95%)p 2.71( 73.05%) + -0.0002 -0.5190 0.0075 0.0031 -0.1580 + -0.0130 -0.0003 -0.7775 0.0009 0.0045 + 0.3176 -0.0050 0.0010 + ( 61.16%) -0.7820* H 14 s(100.00%) + -1.0000 -0.0085 +1023. (0.01733) BD*( 1) C 6- H 15 + ( 38.14%) 0.6176* C 6 s( 25.66%)p 2.90( 74.34%) + -0.0002 -0.5065 -0.0046 0.0025 -0.6389 + 0.0078 0.0002 0.5462 -0.0052 -0.0048 + 0.1918 -0.0061 0.0010 + ( 61.86%) -0.7865* H 15 s(100.00%) + -1.0000 -0.0041 +1024. (0.02961) BD*( 1) C 6- H 16 + ( 38.94%) 0.6240* C 6 s( 27.28%)p 2.67( 72.72%) + -0.0002 -0.5222 0.0085 0.0037 0.1417 + -0.0168 -0.0020 -0.0231 0.0007 0.0009 + -0.8404 -0.0034 0.0063 + ( 61.06%) -0.7814* H 16 s(100.00%) + -1.0000 -0.0072 +1025. (0.02316) BD*( 1) O 18- C 20 + ( 32.80%) 0.5727* O 18 s( 26.29%)p 2.80( 73.71%) + 0.0000 -0.5124 0.0186 -0.0013 0.6311 + -0.0232 -0.0043 0.5451 -0.0251 0.0003 + -0.2010 -0.0078 0.0053 + ( 67.20%) -0.8197* C 20 s( 20.13%)p 3.97( 79.87%) + -0.0001 -0.4476 -0.0300 -0.0029 -0.6301 + -0.0218 -0.0050 -0.6082 -0.0127 -0.0007 + 0.1759 0.0129 -0.0008 +1026. (0.01612) BD*( 1) O 18- C 23 + ( 31.61%) 0.5622* O 18 s( 27.92%)p 2.58( 72.08%) + 0.0001 -0.5278 0.0251 0.0013 -0.0633 + 0.0127 -0.0057 -0.6300 0.0292 -0.0001 + -0.5647 0.0035 0.0075 + ( 68.39%) -0.8270* C 23 s( 20.17%)p 3.96( 79.83%) + -0.0002 -0.4481 -0.0287 -0.0103 0.1149 + -0.0134 -0.0046 0.6755 0.0244 0.0059 + 0.5715 0.0367 -0.0003 +1027. (0.02814) BD*( 1) O 19- C 21 + ( 32.47%) 0.5699* O 19 s( 26.91%)p 2.72( 73.09%) + 0.0000 -0.5183 0.0204 -0.0004 -0.3084 + 0.0121 0.0019 0.3501 0.0017 -0.0058 + -0.7156 0.0320 0.0020 + ( 67.53%) -0.8217* C 21 s( 19.89%)p 4.03( 80.11%) + -0.0001 -0.4452 -0.0269 -0.0061 0.3124 + 0.0121 0.0038 -0.3185 -0.0208 0.0031 + 0.7753 0.0198 0.0011 +1028. (0.00860) BD*( 1) O 19- C 22 + ( 32.11%) 0.5667* O 19 s( 27.53%)p 2.63( 72.47%) + 0.0001 -0.5239 0.0290 0.0010 0.0559 + -0.0082 0.0018 0.5667 -0.0021 -0.0088 + 0.6319 -0.0320 0.0020 + ( 67.89%) -0.8239* C 22 s( 20.53%)p 3.87( 79.47%) + -0.0002 -0.4519 -0.0316 -0.0063 -0.0901 + 0.0072 0.0032 -0.5610 -0.0376 0.0064 + -0.6857 -0.0151 0.0005 +1029. (0.01900) BD*( 1) C 20- C 21 + ( 49.94%) 0.7067* C 20 s( 27.38%)p 2.65( 72.62%) + -0.0003 -0.5230 -0.0141 -0.0016 -0.0730 + 0.0000 0.0069 0.6268 0.0035 -0.0007 + 0.5726 -0.0005 -0.0106 + ( 50.06%) -0.7075* C 21 s( 27.27%)p 2.67( 72.73%) + -0.0004 -0.5220 -0.0161 0.0014 0.0834 + 0.0011 0.0053 -0.6138 -0.0006 0.0112 + -0.5860 -0.0033 0.0038 +1030. (0.03180) BD*( 1) C 20- H 24 + ( 38.52%) 0.6207* C 20 s( 26.60%)p 2.76( 73.40%) + -0.0001 -0.5156 0.0116 0.0030 0.7596 + -0.0052 0.0002 -0.3922 0.0056 0.0008 + 0.0553 -0.0064 -0.0074 + ( 61.48%) -0.7841* H 24 s(100.00%) + -1.0000 -0.0078 +1031. (0.03435) BD*( 1) C 20- H 25 + ( 37.99%) 0.6164* C 20 s( 26.00%)p 2.85( 74.00%) + -0.0001 -0.5097 0.0147 0.0001 -0.1395 + 0.0090 0.0050 0.2878 0.0011 -0.0065 + -0.7984 0.0073 -0.0117 + ( 62.01%) -0.7874* H 25 s(100.00%) + -1.0000 -0.0085 +1032. (0.03123) BD*( 1) C 21- H 26 + ( 38.72%) 0.6223* C 21 s( 25.83%)p 2.87( 74.17%) + 0.0001 0.5080 -0.0144 0.0006 -0.4771 + 0.0142 -0.0072 -0.6881 0.0004 -0.0097 + 0.2005 0.0048 -0.0053 + ( 61.28%) -0.7828* H 26 s(100.00%) + 1.0000 0.0070 +1033. (0.03079) BD*( 1) C 21- H 27 + ( 37.99%) 0.6164* C 21 s( 27.10%)p 2.69( 72.90%) + -0.0001 -0.5205 0.0125 0.0023 -0.8169 + 0.0085 0.0010 0.2169 0.0058 0.0049 + 0.1201 -0.0090 0.0052 + ( 62.01%) -0.7875* H 27 s(100.00%) + -1.0000 -0.0075 +1034. (0.01448) BD*( 1) C 22- H 28 + ( 37.19%) 0.6098* C 22 s( 26.20%)p 2.82( 73.80%) + 0.0002 0.5119 0.0031 -0.0044 -0.2579 + 0.0047 0.0026 0.4589 -0.0120 -0.0033 + -0.6786 0.0139 0.0025 + ( 62.81%) -0.7925* H 28 s(100.00%) + 1.0000 0.0040 +1035. (0.02537) BD*( 1) C 22- H 29 + ( 39.25%) 0.6265* C 22 s( 26.63%)p 2.76( 73.37%) + -0.0002 -0.5159 0.0104 -0.0017 0.5868 + 0.0054 -0.0008 0.5849 0.0040 0.0117 + -0.2164 0.0147 -0.0086 + ( 60.75%) -0.7794* H 29 s(100.00%) + -1.0000 -0.0066 +1036. (0.02688) BD*( 1) C 22- H 30 + ( 39.97%) 0.6322* C 22 s( 26.74%)p 2.74( 73.26%) + -0.0002 -0.5170 0.0097 0.0003 -0.7622 + 0.0016 0.0008 0.3613 0.0058 0.0048 + 0.1442 0.0134 -0.0052 + ( 60.03%) -0.7748* H 30 s(100.00%) + -1.0000 -0.0069 +1037. (0.01866) BD*( 1) C 23- H 31 + ( 37.13%) 0.6093* C 23 s( 26.22%)p 2.81( 73.78%) + -0.0002 -0.5120 -0.0015 0.0038 -0.6927 + 0.0137 0.0048 -0.4380 0.0057 0.0043 + 0.2562 -0.0101 -0.0038 + ( 62.87%) -0.7929* H 31 s(100.00%) + -1.0000 -0.0054 +1038. (0.02586) BD*( 1) C 23- H 32 + ( 39.45%) 0.6281* C 23 s( 26.60%)p 2.76( 73.40%) + -0.0002 -0.5156 0.0090 -0.0010 -0.1201 + -0.0067 0.0051 0.3377 -0.0143 0.0066 + -0.7779 -0.0087 -0.0101 + ( 60.55%) -0.7782* H 32 s(100.00%) + -1.0000 -0.0065 +1039. (0.02496) BD*( 1) C 23- H 33 + ( 39.26%) 0.6265* C 23 s( 27.09%)p 2.69( 72.91%) + -0.0002 -0.5204 0.0075 0.0025 0.7015 + -0.0083 0.0003 -0.4858 -0.0127 0.0064 + 0.0264 -0.0079 -0.0045 + ( 60.74%) -0.7794* H 33 s(100.00%) + -1.0000 -0.0059 +1040. (0.00907) BD*( 1) C 34- O 35 + ( 67.44%) 0.8212* C 34 s( 20.69%)p 3.83( 79.31%) + 0.0002 0.4538 0.0312 0.0044 -0.5163 + -0.0194 0.0103 0.7049 0.0331 -0.0058 + 0.1666 -0.0168 0.0029 + ( 32.56%) -0.5706* O 35 s( 26.44%)p 2.78( 73.56%) + -0.0001 0.5133 -0.0310 0.0002 0.5072 + -0.0131 -0.0020 -0.6829 0.0174 0.0058 + -0.1046 0.0226 -0.0074 +1041. (0.00983) BD*( 1) C 34- H 40 + ( 38.57%) 0.6211* C 34 s( 25.19%)p 2.97( 74.81%) + 0.0002 0.5019 0.0040 -0.0009 0.0695 + 0.0019 0.0058 -0.0691 0.0021 0.0034 + -0.8592 0.0130 0.0011 + ( 61.43%) -0.7838* H 40 s(100.00%) + 1.0000 0.0019 +1042. (0.03257) BD*( 1) C 34- H 41 + ( 38.01%) 0.6166* C 34 s( 27.64%)p 2.62( 72.36%) + 0.0002 0.5256 -0.0096 -0.0059 -0.3723 + 0.0128 0.0004 -0.6887 -0.0034 0.0081 + 0.3322 -0.0084 0.0037 + ( 61.99%) -0.7873* H 41 s(100.00%) + 1.0000 0.0085 +1043. (0.02618) BD*( 1) C 34- H 42 + ( 39.42%) 0.6278* C 34 s( 26.55%)p 2.77( 73.45%) + -0.0002 -0.5151 0.0103 -0.0050 -0.7674 + -0.0107 -0.0111 -0.1482 0.0062 -0.0080 + -0.3511 0.0060 -0.0071 + ( 60.58%) -0.7784* H 42 s(100.00%) + -1.0000 -0.0070 +1044. (0.02166) BD*( 1) O 35- C 36 + ( 33.06%) 0.5749* O 35 s( 25.55%)p 2.91( 74.45%) + 0.0001 -0.5050 0.0231 -0.0008 0.1655 + -0.0126 0.0007 -0.1283 0.0164 -0.0039 + -0.8364 0.0223 0.0060 + ( 66.94%) -0.8182* C 36 s( 20.24%)p 3.94( 79.76%) + -0.0001 -0.4490 -0.0283 -0.0001 -0.2081 + -0.0030 -0.0029 0.1972 -0.0070 -0.0049 + 0.8453 0.0262 -0.0074 +1045. (0.01907) BD*( 1) C 36- C 37 + ( 50.05%) 0.7074* C 36 s( 27.40%)p 2.65( 72.60%) + 0.0004 0.5232 0.0153 0.0024 -0.4616 + 0.0028 0.0115 0.7160 0.0019 -0.0053 + -0.0022 0.0038 0.0070 + ( 49.95%) -0.7068* C 37 s( 27.45%)p 2.64( 72.55%) + 0.0004 0.5237 0.0151 0.0032 0.4757 + 0.0003 -0.0006 -0.7057 0.0002 0.0094 + 0.0313 0.0054 0.0085 +1046. (0.03099) BD*( 1) C 36- H 43 + ( 38.75%) 0.6225* C 36 s( 25.78%)p 2.88( 74.22%) + -0.0001 -0.5076 0.0143 -0.0019 -0.7407 + 0.0062 -0.0128 -0.1080 0.0058 0.0000 + -0.4261 -0.0037 -0.0024 + ( 61.25%) -0.7827* H 43 s(100.00%) + -1.0000 -0.0081 +1047. (0.03172) BD*( 1) C 36- H 44 + ( 38.08%) 0.6171* C 36 s( 26.67%)p 2.75( 73.33%) + -0.0002 -0.5163 0.0130 0.0036 0.4413 + -0.0093 -0.0018 0.6606 -0.0055 0.0045 + -0.3192 -0.0055 -0.0041 + ( 61.92%) -0.7869* H 44 s(100.00%) + -1.0000 -0.0083 +1048. (0.02177) BD*( 1) C 37- O 38 + ( 66.70%) 0.8167* C 37 s( 20.31%)p 3.92( 79.69%) + 0.0002 0.4496 0.0299 0.0012 -0.8520 + -0.0205 0.0079 -0.2445 -0.0199 0.0010 + -0.1013 0.0066 0.0058 + ( 33.30%) -0.5771* O 38 s( 25.35%)p 2.94( 74.65%) + -0.0000 0.5029 -0.0258 0.0005 0.8052 + -0.0313 -0.0053 0.2978 0.0043 -0.0074 + 0.0915 -0.0051 0.0024 +1049. (0.03583) BD*( 1) C 37- H 45 + ( 38.70%) 0.6221* C 37 s( 26.77%)p 2.74( 73.23%) + -0.0003 -0.5172 0.0136 0.0064 -0.2094 + -0.0032 0.0010 -0.4954 -0.0020 -0.0038 + 0.6654 -0.0138 -0.0040 + ( 61.30%) -0.7829* H 45 s(100.00%) + -1.0000 -0.0086 +1050. (0.03105) BD*( 1) C 37- H 46 + ( 38.68%) 0.6219* C 37 s( 25.57%)p 2.91( 74.43%) + -0.0000 -0.5055 0.0147 -0.0035 -0.0514 + -0.0007 0.0026 -0.4424 -0.0026 -0.0093 + -0.7387 0.0055 -0.0118 + ( 61.32%) -0.7831* H 46 s(100.00%) + -1.0000 -0.0081 +1051. (0.00878) BD*( 1) O 38- C 39 + ( 32.68%) 0.5717* O 38 s( 26.34%)p 2.80( 73.66%) + 0.0001 -0.5121 0.0333 0.0004 0.5458 + -0.0314 0.0024 -0.6496 0.0075 0.0107 + 0.1249 -0.0063 -0.0035 + ( 67.32%) -0.8205* C 39 s( 20.70%)p 3.83( 79.30%) + -0.0002 -0.4537 -0.0326 -0.0071 -0.6114 + -0.0042 0.0060 0.6299 0.0426 -0.0094 + -0.1427 -0.0096 -0.0042 +1052. (0.02649) BD*( 1) C 39- H 47 + ( 39.41%) 0.6278* C 39 s( 26.45%)p 2.78( 73.55%) + -0.0002 -0.5141 0.0125 -0.0053 -0.0242 + 0.0125 -0.0039 -0.5431 -0.0056 -0.0087 + -0.6629 -0.0035 -0.0115 + ( 60.59%) -0.7784* H 47 s(100.00%) + -1.0000 -0.0070 +1053. (0.01950) BD*( 1) C 39- H 48 + ( 37.20%) 0.6099* C 39 s( 26.09%)p 2.83( 73.91%) + -0.0001 -0.5107 -0.0029 0.0027 0.7657 + -0.0157 -0.0017 0.3871 -0.0078 -0.0008 + 0.0510 -0.0050 -0.0082 + ( 62.80%) -0.7925* H 48 s(100.00%) + -1.0000 -0.0049 +1054. (0.02726) BD*( 1) C 39- H 49 + ( 39.17%) 0.6259* C 39 s( 26.85%)p 2.72( 73.15%) + -0.0002 -0.5180 0.0078 0.0061 -0.1946 + 0.0111 -0.0054 -0.3950 -0.0059 -0.0026 + 0.7330 -0.0009 -0.0079 + ( 60.83%) -0.7799* H 49 s(100.00%) + -1.0000 -0.0071 +1055. (0.00922) BD*( 1) C 50- O 51 + ( 67.13%) 0.8193* C 50 s( 20.99%)p 3.76( 79.01%) + 0.0002 0.4569 0.0333 0.0012 0.3649 + 0.0362 -0.0046 0.6216 0.0196 -0.0021 + -0.5183 -0.0068 0.0112 + ( 32.87%) -0.5734* O 51 s( 26.10%)p 2.83( 73.90%) + -0.0001 0.5099 -0.0318 -0.0005 -0.4022 + -0.0040 0.0102 -0.5884 0.0221 0.0020 + 0.4795 -0.0229 0.0015 +1056. (0.01051) BD*( 1) C 50- H 56 + ( 38.59%) 0.6212* C 50 s( 25.27%)p 2.96( 74.73%) + -0.0002 -0.5026 -0.0022 -0.0014 -0.6453 + 0.0087 -0.0005 0.4551 -0.0069 0.0000 + -0.3516 0.0006 -0.0091 + ( 61.41%) -0.7836* H 56 s(100.00%) + -1.0000 -0.0024 +1057. (0.02696) BD*( 1) C 50- H 57 + ( 38.99%) 0.6244* C 50 s( 27.03%)p 2.70( 72.97%) + -0.0002 -0.5198 0.0099 0.0054 0.4914 + 0.0014 -0.0012 0.4997 0.0072 -0.0031 + 0.4881 -0.0134 -0.0054 + ( 61.01%) -0.7811* H 57 s(100.00%) + -1.0000 -0.0071 +1058. (0.02540) BD*( 1) C 50- H 58 + ( 38.94%) 0.6240* C 50 s( 26.79%)p 2.73( 73.21%) + 0.0002 0.5175 -0.0101 0.0036 -0.4559 + 0.0027 -0.0033 0.3941 -0.0092 0.0042 + 0.6072 0.0087 0.0098 + ( 61.06%) -0.7814* H 58 s(100.00%) + 1.0000 0.0071 +1059. (0.02143) BD*( 1) O 51- C 52 + ( 33.07%) 0.5751* O 51 s( 25.59%)p 2.91( 74.41%) + 0.0001 -0.5054 0.0226 -0.0007 0.5717 + -0.0053 -0.0080 -0.4593 0.0229 -0.0008 + 0.4529 -0.0218 -0.0018 + ( 66.93%) -0.8181* C 52 s( 20.17%)p 3.96( 79.83%) + -0.0001 -0.4481 -0.0305 -0.0020 -0.5387 + -0.0252 0.0036 0.5113 0.0066 -0.0048 + -0.4957 -0.0116 -0.0069 +1060. (0.03278) BD*( 1) C 52- C 53 + ( 49.52%) 0.7037* C 52 s( 27.39%)p 2.65( 72.61%) + -0.0003 -0.5232 -0.0118 -0.0061 -0.4519 + -0.0009 0.0108 -0.6669 -0.0015 -0.0023 + 0.2772 -0.0039 -0.0075 + ( 50.48%) -0.7105* C 53 s( 28.54%)p 2.50( 71.46%) + -0.0005 -0.5342 -0.0081 0.0005 0.4847 + 0.0061 0.0011 0.6455 0.0070 -0.0130 + -0.2502 -0.0136 -0.0023 +1061. (0.03047) BD*( 1) C 52- H 59 + ( 38.80%) 0.6229* C 52 s( 25.94%)p 2.86( 74.06%) + -0.0000 -0.5090 0.0152 -0.0042 0.6495 + 0.0026 0.0072 -0.2509 0.0008 -0.0034 + -0.5055 0.0081 -0.0150 + ( 61.20%) -0.7823* H 59 s(100.00%) + -1.0000 -0.0076 +1062. (0.03184) BD*( 1) C 52- H 60 + ( 37.98%) 0.6163* C 52 s( 26.59%)p 2.76( 73.41%) + -0.0003 -0.5154 0.0102 0.0091 0.2865 + 0.0055 -0.0005 0.4800 -0.0033 -0.0051 + 0.6492 -0.0129 -0.0051 + ( 62.02%) -0.7875* H 60 s(100.00%) + -1.0000 -0.0078 +1063. (0.02180) BD*( 1) C 53- O 54 + ( 67.01%) 0.8186* C 53 s( 20.34%)p 3.92( 79.66%) + 0.0001 0.4501 0.0272 0.0046 0.0848 + 0.0296 -0.0007 -0.0353 0.0010 0.0067 + -0.8868 -0.0284 0.0049 + ( 32.99%) -0.5744* O 54 s( 27.09%)p 2.69( 72.91%) + -0.0001 0.5201 -0.0207 0.0009 -0.1421 + -0.0119 0.0060 0.0805 0.0073 -0.0005 + 0.8375 -0.0281 -0.0031 +1064. (0.01787) BD*( 1) C 53- H 61 + ( 37.15%) 0.6095* C 53 s( 25.32%)p 2.95( 74.68%) + -0.0002 -0.5032 0.0041 0.0032 -0.7952 + 0.0153 -0.0014 0.0516 -0.0146 -0.0085 + -0.3334 0.0118 -0.0016 + ( 62.85%) -0.7928* H 61 s(100.00%) + -1.0000 -0.0040 +1065. (0.02983) BD*( 1) C 53- H 62 + ( 38.75%) 0.6225* C 53 s( 25.85%)p 2.87( 74.15%) + -0.0000 -0.5081 0.0174 -0.0012 0.3531 + -0.0173 0.0024 -0.7608 -0.0011 -0.0129 + -0.1937 -0.0068 0.0028 + ( 61.25%) -0.7826* H 62 s(100.00%) + -1.0000 -0.0074 +1066. (0.01069) BD*( 1) O 54- C 55 + ( 32.71%) 0.5719* O 54 s( 26.57%)p 2.76( 73.43%) + 0.0001 -0.5147 0.0280 0.0001 0.6627 + -0.0120 -0.0087 -0.2881 0.0051 0.0014 + 0.4592 -0.0326 0.0041 + ( 67.29%) -0.8203* C 55 s( 20.74%)p 3.82( 79.26%) + -0.0002 -0.4544 -0.0304 -0.0023 -0.6507 + -0.0390 0.0078 0.2834 0.0113 -0.0081 + -0.5357 -0.0013 0.0075 +1067. (0.02618) BD*( 1) C 55- H 63 + ( 39.78%) 0.6307* C 55 s( 26.81%)p 2.73( 73.19%) + -0.0003 -0.5177 0.0076 0.0032 0.7268 + 0.0080 -0.0015 0.3790 -0.0048 -0.0052 + -0.2444 0.0133 -0.0031 + ( 60.22%) -0.7760* H 63 s(100.00%) + -1.0000 -0.0060 +1068. (0.02022) BD*( 1) C 55- H 64 + ( 37.21%) 0.6100* C 55 s( 26.05%)p 2.84( 73.95%) + 0.0002 0.5104 0.0009 -0.0021 0.2089 + -0.0061 0.0017 -0.2221 0.0056 0.0057 + -0.8038 0.0146 -0.0034 + ( 62.79%) -0.7924* H 64 s(100.00%) + 1.0000 0.0060 +1069. (0.02540) BD*( 1) C 55- H 65 + ( 39.30%) 0.6269* C 55 s( 26.48%)p 2.78( 73.52%) + -0.0002 -0.5144 0.0096 -0.0042 0.0514 + 0.0045 0.0012 -0.8522 -0.0050 -0.0102 + -0.0778 0.0098 -0.0044 + ( 60.70%) -0.7791* H 65 s(100.00%) + -1.0000 -0.0068 +1070. (0.01290) BD*( 1) C 66- O 67 + ( 67.65%) 0.8225* C 66 s( 20.40%)p 3.90( 79.60%) + -0.0002 -0.4506 -0.0293 -0.0080 -0.2671 + 0.0097 0.0029 0.6096 0.0272 0.0054 + -0.5925 -0.0324 0.0008 + ( 32.35%) -0.5688* O 67 s( 27.49%)p 2.64( 72.51%) + 0.0001 -0.5237 0.0251 0.0012 0.2146 + -0.0251 0.0055 -0.5853 0.0250 0.0037 + 0.5788 -0.0121 -0.0063 +1071. (0.01224) BD*( 1) C 66- H 72 + ( 38.42%) 0.6198* C 66 s( 25.70%)p 2.89( 74.30%) + 0.0002 0.5070 0.0025 -0.0017 -0.8042 + 0.0120 0.0019 0.2270 -0.0007 -0.0036 + 0.2109 -0.0049 -0.0061 + ( 61.58%) -0.7847* H 72 s(100.00%) + 1.0000 0.0029 +1072. (0.02614) BD*( 1) C 66- H 73 + ( 39.60%) 0.6293* C 66 s( 26.33%)p 2.80( 73.67%) + 0.0002 0.5130 -0.0102 0.0027 0.0163 + -0.0068 0.0006 -0.3681 0.0094 -0.0063 + -0.7750 -0.0074 -0.0109 + ( 60.40%) -0.7772* H 73 s(100.00%) + 1.0000 0.0068 +1073. (0.02799) BD*( 1) C 66- H 74 + ( 38.30%) 0.6188* C 66 s( 27.65%)p 2.62( 72.35%) + -0.0002 -0.5257 0.0076 0.0050 -0.5302 + 0.0165 0.0017 -0.6633 -0.0070 0.0068 + -0.0446 0.0098 0.0027 + ( 61.70%) -0.7855* H 74 s(100.00%) + -1.0000 -0.0065 +1074. (0.03156) BD*( 1) O 67- C 68 + ( 32.45%) 0.5696* O 67 s( 27.96%)p 2.58( 72.04%) + 0.0000 -0.5285 0.0184 -0.0005 -0.8032 + 0.0264 0.0060 0.2591 -0.0190 0.0040 + 0.0828 0.0106 -0.0036 + ( 67.55%) -0.8219* C 68 s( 19.99%)p 4.00( 80.01%) + -0.0001 -0.4463 -0.0245 -0.0133 0.8352 + 0.0386 0.0143 -0.3139 0.0128 0.0011 + -0.0435 -0.0132 0.0036 +1075. (0.04397) BD*( 1) C 68- C 69 + ( 49.84%) 0.7060* C 68 s( 28.57%)p 2.50( 71.43%) + -0.0003 -0.5345 -0.0058 0.0018 -0.5114 + -0.0130 0.0006 -0.5477 -0.0040 0.0097 + -0.3903 -0.0086 0.0036 + ( 50.16%) -0.7082* C 69 s( 28.17%)p 2.55( 71.83%) + -0.0003 -0.5307 -0.0075 -0.0022 0.5252 + 0.0106 -0.0005 0.5436 0.0042 -0.0023 + 0.3829 0.0100 0.0039 +1076. (0.03416) BD*( 1) C 68- H 75 + ( 38.27%) 0.6186* C 68 s( 26.27%)p 2.81( 73.73%) + 0.0000 0.5123 -0.0148 -0.0023 0.1961 + 0.0065 -0.0101 -0.0914 -0.0197 -0.0035 + -0.8305 0.0114 -0.0080 + ( 61.73%) -0.7857* H 75 s(100.00%) + 1.0000 0.0072 +1077. (0.02035) BD*( 1) C 68- H 76 + ( 38.11%) 0.6173* C 68 s( 25.21%)p 2.97( 74.79%) + 0.0002 0.5020 -0.0030 -0.0027 -0.0007 + -0.0051 -0.0049 -0.7695 0.0073 0.0005 + 0.3939 -0.0222 -0.0066 + ( 61.89%) -0.7867* H 76 s(100.00%) + 1.0000 0.0039 +1078. (0.02919) BD*( 1) C 69- O 70 + ( 67.84%) 0.8236* C 69 s( 19.69%)p 4.08( 80.31%) + 0.0001 0.4429 0.0206 0.0180 -0.0460 + -0.0113 0.0074 -0.1448 0.0202 0.0037 + 0.8819 0.0306 0.0255 + ( 32.16%) -0.5671* O 70 s( 28.49%)p 2.51( 71.51%) + -0.0000 0.5336 -0.0147 0.0008 0.0692 + 0.0096 -0.0029 0.0849 -0.0161 0.0032 + -0.8376 0.0320 0.0049 +1079. (0.02270) BD*( 1) C 69- H 77 + ( 37.21%) 0.6100* C 69 s( 25.44%)p 2.93( 74.56%) + -0.0002 -0.5044 0.0043 0.0030 0.2418 + -0.0170 -0.0074 -0.8181 0.0083 0.0051 + 0.1314 -0.0077 -0.0024 + ( 62.79%) -0.7924* H 77 s(100.00%) + -1.0000 -0.0053 +1080. (0.03357) BD*( 1) C 69- H 78 + ( 37.50%) 0.6123* C 69 s( 26.75%)p 2.74( 73.25%) + -0.0001 -0.5170 0.0123 0.0072 -0.8142 + 0.0084 0.0017 0.1157 -0.0158 -0.0074 + 0.2361 0.0074 -0.0053 + ( 62.50%) -0.7906* H 78 s(100.00%) + -1.0000 -0.0075 +1081. (0.01131) BD*( 1) O 70- C 71 + ( 32.31%) 0.5684* O 70 s( 27.77%)p 2.60( 72.23%) + 0.0001 -0.5263 0.0276 0.0010 -0.4825 + 0.0087 0.0050 0.6257 -0.0204 -0.0044 + -0.3107 0.0289 -0.0062 + ( 67.69%) -0.8227* C 71 s( 20.53%)p 3.87( 79.47%) + -0.0002 -0.4520 -0.0314 -0.0064 0.5110 + 0.0243 0.0027 -0.6252 -0.0323 -0.0070 + 0.3755 -0.0090 0.0023 +1082. (0.02731) BD*( 1) C 71- H 79 + ( 39.95%) 0.6320* C 71 s( 26.65%)p 2.75( 73.35%) + 0.0002 0.5162 -0.0073 -0.0018 -0.2620 + 0.0074 0.0007 -0.7614 -0.0077 -0.0038 + -0.2916 0.0075 0.0033 + ( 60.05%) -0.7749* H 79 s(100.00%) + 1.0000 0.0068 +1083. (0.01205) BD*( 1) C 71- H 80 + ( 38.49%) 0.6204* C 71 s( 25.76%)p 2.88( 74.24%) + -0.0001 -0.5075 -0.0016 0.0013 0.1102 + -0.0027 -0.0044 -0.0553 -0.0002 0.0005 + -0.8526 0.0127 0.0039 + ( 61.51%) -0.7843* H 80 s(100.00%) + -1.0000 -0.0024 +1084. (0.02571) BD*( 1) C 71- H 81 + ( 38.26%) 0.6186* C 71 s( 27.17%)p 2.68( 72.83%) + -0.0002 -0.5212 0.0105 0.0002 -0.8105 + -0.0012 -0.0027 -0.1573 0.0113 -0.0024 + 0.2156 -0.0071 -0.0063 + ( 61.74%) -0.7857* H 81 s(100.00%) + -1.0000 -0.0065 +1085. (0.00874) BD*( 1) C 82- O 83 + ( 67.34%) 0.8206* C 82 s( 20.60%)p 3.85( 79.40%) + 0.0002 0.4524 0.0365 0.0046 -0.5460 + -0.0122 0.0099 0.4991 0.0104 0.0021 + -0.4946 -0.0413 0.0077 + ( 32.66%) -0.5715* O 83 s( 26.38%)p 2.79( 73.62%) + -0.0001 0.5128 -0.0292 -0.0002 0.5232 + -0.0225 -0.0005 -0.4421 0.0245 0.0000 + 0.5156 -0.0026 -0.0107 +1086. (0.01532) BD*( 1) C 82- H 88 + ( 38.24%) 0.6184* C 82 s( 25.46%)p 2.93( 74.54%) + -0.0001 -0.5046 -0.0040 0.0001 -0.3891 + 0.0052 -0.0060 0.5582 -0.0109 -0.0043 + 0.5312 -0.0090 -0.0010 + ( 61.76%) -0.7859* H 88 s(100.00%) + -1.0000 -0.0045 +1087. (0.03828) BD*( 1) C 82- H 89 + ( 37.93%) 0.6159* C 82 s( 27.81%)p 2.60( 72.19%) + 0.0002 0.5272 -0.0094 -0.0070 -0.4640 + 0.0134 0.0014 -0.4044 -0.0073 0.0078 + 0.5855 -0.0035 -0.0004 + ( 62.07%) -0.7878* H 89 s(100.00%) + 1.0000 0.0098 +1088. (0.02650) BD*( 1) C 82- H 90 + ( 39.66%) 0.6298* C 82 s( 26.23%)p 2.81( 73.77%) + -0.0002 -0.5120 0.0126 -0.0053 -0.5778 + -0.0132 -0.0077 -0.5243 0.0045 -0.0104 + -0.3585 -0.0020 -0.0039 + ( 60.34%) -0.7768* H 90 s(100.00%) + -1.0000 -0.0072 +1089. (0.01985) BD*( 1) O 83- C 84 + ( 33.24%) 0.5765* O 83 s( 25.46%)p 2.93( 74.54%) + 0.0001 -0.5039 0.0256 0.0002 0.4296 + -0.0205 -0.0023 -0.5988 0.0233 0.0015 + -0.4486 0.0017 0.0097 + ( 66.76%) -0.8171* C 84 s( 20.17%)p 3.96( 79.83%) + -0.0001 -0.4480 -0.0312 -0.0003 -0.4844 + -0.0139 0.0001 0.6346 0.0111 -0.0075 + 0.4000 0.0250 0.0003 +1090. (0.01857) BD*( 1) C 84- C 85 + ( 50.09%) 0.7077* C 84 s( 27.42%)p 2.65( 72.58%) + 0.0003 0.5234 0.0160 0.0038 -0.5440 + 0.0018 0.0110 0.3168 0.0043 0.0058 + -0.5738 -0.0017 0.0073 + ( 49.91%) -0.7065* C 85 s( 27.53%)p 2.63( 72.47%) + 0.0003 0.5244 0.0158 0.0034 0.5595 + -0.0000 -0.0032 -0.2868 0.0054 0.0121 + 0.5738 0.0026 -0.0037 +1091. (0.03088) BD*( 1) C 84- H 91 + ( 38.71%) 0.6222* C 84 s( 25.76%)p 2.88( 74.24%) + -0.0000 -0.5073 0.0155 -0.0045 -0.5497 + 0.0047 -0.0114 -0.6038 0.0049 -0.0076 + -0.2747 -0.0028 -0.0067 + ( 61.29%) -0.7829* H 91 s(100.00%) + -1.0000 -0.0084 +1092. (0.03574) BD*( 1) C 84- H 92 + ( 38.43%) 0.6199* C 84 s( 26.77%)p 2.74( 73.23%) + -0.0003 -0.5171 0.0140 0.0072 0.4085 + -0.0057 -0.0039 0.3626 -0.0136 -0.0041 + -0.6586 0.0013 -0.0032 + ( 61.57%) -0.7847* H 92 s(100.00%) + -1.0000 -0.0092 +1093. (0.01956) BD*( 1) C 85- O 86 + ( 66.81%) 0.8174* C 85 s( 20.10%)p 3.98( 79.90%) + 0.0002 0.4472 0.0314 -0.0018 -0.8207 + -0.0185 0.0087 -0.2014 -0.0098 0.0059 + 0.2899 0.0204 0.0023 + ( 33.19%) -0.5761* O 86 s( 25.32%)p 2.95( 74.68%) + -0.0000 0.5027 -0.0225 0.0000 0.7611 + -0.0320 -0.0043 0.2332 0.0015 -0.0040 + -0.3347 0.0019 0.0079 +1094. (0.03229) BD*( 1) C 85- H 93 + ( 38.33%) 0.6191* C 85 s( 26.54%)p 2.77( 73.46%) + 0.0003 0.5149 -0.0137 -0.0041 0.1041 + 0.0022 -0.0010 -0.3792 0.0109 0.0050 + -0.7615 0.0036 -0.0047 + ( 61.67%) -0.7853* H 93 s(100.00%) + 1.0000 0.0084 +1095. (0.03085) BD*( 1) C 85- H 94 + ( 38.77%) 0.6226* C 85 s( 25.96%)p 2.85( 74.04%) + -0.0000 -0.5092 0.0158 -0.0026 -0.0398 + -0.0039 0.0040 -0.8560 0.0053 -0.0132 + 0.0762 0.0055 0.0018 + ( 61.23%) -0.7825* H 94 s(100.00%) + -1.0000 -0.0082 +1096. (0.00899) BD*( 1) O 86- C 87 + ( 32.94%) 0.5739* O 86 s( 26.23%)p 2.81( 73.77%) + 0.0001 -0.5113 0.0298 0.0004 0.6422 + -0.0322 0.0003 -0.3414 0.0029 0.0053 + 0.4555 -0.0020 -0.0101 + ( 67.06%) -0.8189* C 87 s( 20.89%)p 3.79( 79.11%) + -0.0003 -0.4556 -0.0350 -0.0061 -0.7042 + -0.0127 0.0072 0.3251 0.0201 -0.0090 + -0.4329 -0.0382 0.0028 +1097. (0.02675) BD*( 1) C 87- H 95 + ( 39.33%) 0.6272* C 87 s( 26.53%)p 2.77( 73.47%) + -0.0002 -0.5149 0.0125 -0.0051 -0.0329 + 0.0116 -0.0036 -0.8550 -0.0042 -0.0130 + -0.0478 -0.0008 0.0007 + ( 60.67%) -0.7789* H 95 s(100.00%) + -1.0000 -0.0074 +1098. (0.02104) BD*( 1) C 87- H 96 + ( 37.32%) 0.6109* C 87 s( 26.05%)p 2.84( 73.95%) + -0.0001 -0.5104 -0.0022 0.0029 0.7066 + -0.0160 -0.0011 0.3016 -0.0088 -0.0063 + -0.3858 0.0058 -0.0044 + ( 62.68%) -0.7917* H 96 s(100.00%) + -1.0000 -0.0060 +1099. (0.02841) BD*( 1) C 87- H 97 + ( 39.92%) 0.6318* C 87 s( 26.63%)p 2.76( 73.37%) + 0.0002 0.5159 -0.0084 -0.0053 0.0432 + -0.0128 0.0060 -0.2674 0.0043 0.0079 + -0.8124 -0.0042 0.0015 + ( 60.08%) -0.7751* H 97 s(100.00%) + 1.0000 0.0070 +1100. (0.00881) BD*( 1) C 98- O 99 + ( 66.83%) 0.8175* C 98 s( 21.01%)p 3.76( 78.99%) + 0.0003 0.4570 0.0361 0.0007 0.2306 + 0.0128 -0.0080 -0.7246 -0.0117 0.0068 + 0.4577 0.0405 -0.0053 + ( 33.17%) -0.5760* O 99 s( 25.94%)p 2.86( 74.06%) + -0.0001 0.5082 -0.0325 -0.0005 -0.2420 + 0.0023 0.0036 0.6721 -0.0324 0.0005 + -0.4786 0.0016 0.0115 +1101. (0.01045) BD*( 1) C 98- H104 + ( 38.69%) 0.6220* C 98 s( 25.40%)p 2.94( 74.60%) + -0.0001 -0.5040 -0.0026 -0.0017 -0.1396 + 0.0082 0.0078 -0.6837 0.0106 -0.0053 + -0.5087 0.0024 -0.0035 + ( 61.31%) -0.7830* H104 s(100.00%) + -1.0000 -0.0022 +1102. (0.02666) BD*( 1) C 98- H105 + ( 38.94%) 0.6240* C 98 s( 26.87%)p 2.72( 73.13%) + 0.0002 0.5181 -0.0129 0.0036 -0.8289 + -0.0008 -0.0095 -0.0640 0.0150 0.0025 + -0.1998 0.0014 -0.0009 + ( 61.06%) -0.7814* H105 s(100.00%) + 1.0000 0.0075 +1103. (0.02854) BD*( 1) C 98- H106 + ( 39.46%) 0.6281* C 98 s( 26.82%)p 2.73( 73.18%) + -0.0003 -0.5178 0.0091 0.0054 -0.4898 + 0.0050 0.0066 -0.0394 -0.0118 0.0011 + 0.7001 0.0017 -0.0015 + ( 60.54%) -0.7781* H106 s(100.00%) + -1.0000 -0.0074 +1104. (0.01989) BD*( 1) O 99- C100 + ( 33.01%) 0.5745* O 99 s( 25.54%)p 2.92( 74.46%) + 0.0000 -0.5049 0.0213 -0.0003 0.1844 + 0.0013 -0.0021 0.7375 -0.0324 -0.0033 + 0.4068 -0.0038 -0.0094 + ( 66.99%) -0.8185* C100 s( 19.85%)p 4.04( 80.15%) + -0.0002 -0.4445 -0.0302 -0.0032 -0.1617 + -0.0051 0.0060 -0.7991 -0.0177 0.0037 + -0.3686 -0.0244 -0.0007 +1105. (0.01838) BD*( 1) C100- C101 + ( 50.10%) 0.7078* C100 s( 27.26%)p 2.67( 72.74%) + 0.0004 0.5217 0.0178 0.0043 0.1972 + -0.0048 -0.0149 -0.5969 -0.0008 0.0036 + 0.5762 0.0056 -0.0009 + ( 49.90%) -0.7064* C101 s( 27.61%)p 2.62( 72.39%) + 0.0004 0.5252 0.0160 0.0010 -0.2276 + -0.0037 -0.0054 0.5886 -0.0029 -0.0126 + -0.5704 -0.0003 0.0085 +1106. (0.03874) BD*( 1) C100- H107 + ( 37.20%) 0.6100* C100 s( 27.29%)p 2.66( 72.71%) + 0.0002 0.5221 -0.0134 -0.0099 0.4794 + -0.0154 -0.0053 -0.0631 -0.0018 0.0030 + -0.7021 0.0051 0.0039 + ( 62.80%) -0.7924* H107 s(100.00%) + 0.9999 0.0110 +1107. (0.03029) BD*( 1) C100- H108 + ( 38.81%) 0.6230* C100 s( 25.70%)p 2.89( 74.30%) + 0.0000 0.5067 -0.0156 0.0054 -0.8394 + 0.0046 -0.0164 -0.0219 -0.0031 0.0036 + -0.1941 -0.0041 -0.0004 + ( 61.19%) -0.7822* H108 s(100.00%) + 1.0000 0.0077 +1108. (0.02108) BD*( 1) C101- O102 + ( 67.10%) 0.8191* C101 s( 20.01%)p 4.00( 79.99%) + 0.0001 0.4463 0.0298 -0.0015 0.7109 + 0.0193 -0.0099 -0.4360 -0.0049 0.0020 + -0.3217 -0.0198 0.0023 + ( 32.90%) -0.5736* O102 s( 25.60%)p 2.91( 74.40%) + -0.0000 0.5053 -0.0247 0.0003 -0.6856 + 0.0212 0.0045 0.3674 -0.0236 0.0006 + 0.3712 -0.0005 -0.0063 +1109. (0.03015) BD*( 1) C101- H109 + ( 38.74%) 0.6224* C101 s( 25.94%)p 2.85( 74.06%) + -0.0000 -0.5091 0.0151 -0.0018 0.6229 + -0.0013 0.0035 0.5820 -0.0065 0.0119 + -0.1167 -0.0072 -0.0030 + ( 61.26%) -0.7827* H109 s(100.00%) + -1.0000 -0.0078 +1110. (0.03238) BD*( 1) C101- H110 + ( 38.23%) 0.6183* C101 s( 26.54%)p 2.77( 73.46%) + -0.0003 -0.5150 0.0136 0.0016 -0.2313 + 0.0089 -0.0015 -0.3528 0.0055 0.0037 + -0.7459 0.0017 -0.0115 + ( 61.77%) -0.7859* H110 s(100.00%) + -1.0000 -0.0086 +1111. (0.00938) BD*( 1) O102- C103 + ( 33.06%) 0.5749* O102 s( 25.97%)p 2.85( 74.03%) + -0.0001 0.5084 -0.0343 -0.0006 0.2537 + -0.0208 0.0031 -0.6845 0.0249 0.0018 + 0.4542 -0.0009 -0.0086 + ( 66.94%) -0.8182* C103 s( 20.98%)p 3.77( 79.02%) + 0.0002 0.4569 0.0321 0.0029 -0.3103 + 0.0041 -0.0004 0.7162 0.0208 -0.0131 + -0.4234 -0.0331 0.0073 +1112. (0.02734) BD*( 1) C103- H111 + ( 39.59%) 0.6292* C103 s( 26.72%)p 2.74( 73.28%) + -0.0002 -0.5168 0.0097 0.0019 -0.1780 + -0.0064 0.0075 -0.2251 0.0111 -0.0010 + -0.8064 -0.0053 -0.0031 + ( 60.41%) -0.7773* H111 s(100.00%) + -1.0000 -0.0076 +1113. (0.01157) BD*( 1) C103- H112 + ( 38.29%) 0.6188* C103 s( 25.50%)p 2.92( 74.50%) + -0.0002 -0.5049 -0.0033 0.0031 -0.7152 + 0.0153 0.0043 0.2547 -0.0021 0.0043 + 0.4102 -0.0063 0.0012 + ( 61.71%) -0.7855* H112 s(100.00%) + -1.0000 -0.0027 +1114. (0.02574) BD*( 1) C103- H113 + ( 38.98%) 0.6243* C103 s( 26.90%)p 2.72( 73.10%) + -0.0002 -0.5185 0.0108 -0.0036 0.6000 + -0.0067 0.0097 0.6081 0.0100 0.0062 + 0.0305 -0.0007 -0.0016 + ( 61.02%) -0.7812* H113 s(100.00%) + -1.0000 -0.0073 +1115. (0.01169) BD*( 1) C114- O115 + ( 67.60%) 0.8222* C114 s( 20.67%)p 3.84( 79.33%) + 0.0002 0.4535 0.0303 0.0078 0.6958 + 0.0204 -0.0129 0.5207 0.0221 -0.0040 + 0.1896 0.0312 -0.0057 + ( 32.40%) -0.5692* O115 s( 26.63%)p 2.76( 73.37%) + -0.0001 0.5150 -0.0333 -0.0008 -0.6618 + 0.0235 0.0009 -0.4863 0.0185 0.0046 + -0.2408 -0.0123 0.0090 +1116. (0.01326) BD*( 1) C114- H120 + ( 38.42%) 0.6198* C114 s( 25.65%)p 2.90( 74.35%) + -0.0002 -0.5065 -0.0052 0.0039 0.3389 + -0.0020 0.0029 0.2603 -0.0033 -0.0068 + -0.7486 0.0163 0.0033 + ( 61.58%) -0.7847* H120 s(100.00%) + -1.0000 -0.0033 +1117. (0.02667) BD*( 1) C114- H121 + ( 39.02%) 0.6246* C114 s( 27.07%)p 2.69( 72.93%) + 0.0002 0.5202 -0.0096 -0.0037 0.2833 + -0.0156 0.0029 -0.6647 -0.0070 0.0066 + -0.4547 0.0028 -0.0066 + ( 60.98%) -0.7809* H121 s(100.00%) + 1.0000 0.0066 +1118. (0.02616) BD*( 1) C114- H122 + ( 39.37%) 0.6275* C114 s( 26.69%)p 2.75( 73.31%) + -0.0002 -0.5164 0.0119 -0.0034 0.5646 + 0.0120 0.0063 -0.4669 0.0046 -0.0109 + 0.4426 -0.0008 0.0088 + ( 60.63%) -0.7787* H122 s(100.00%) + -1.0000 -0.0071 +1119. (0.01999) BD*( 1) O115- C116 + ( 33.10%) 0.5753* O115 s( 25.48%)p 2.92( 74.52%) + -0.0000 0.5042 -0.0253 0.0003 0.4510 + -0.0242 -0.0009 0.2604 -0.0151 0.0019 + -0.6877 0.0124 0.0072 + ( 66.90%) -0.8179* C116 s( 20.23%)p 3.94( 79.77%) + 0.0001 0.4488 0.0294 0.0005 -0.5121 + -0.0084 0.0041 -0.3038 0.0021 0.0071 + 0.6650 0.0272 -0.0057 +1120. (0.01916) BD*( 1) C116- C117 + ( 50.19%) 0.7084* C116 s( 27.48%)p 2.64( 72.52%) + 0.0004 0.5240 0.0168 0.0007 0.6703 + -0.0004 -0.0115 0.3972 0.0021 0.0016 + 0.3433 -0.0026 -0.0095 + ( 49.81%) -0.7058* C117 s( 27.43%)p 2.65( 72.57%) + 0.0004 0.5235 0.0150 0.0052 -0.6781 + -0.0001 0.0031 -0.3643 0.0017 0.0121 + -0.3646 -0.0045 -0.0067 +1121. (0.03163) BD*( 1) C116- H123 + ( 38.79%) 0.6228* C116 s( 25.74%)p 2.89( 74.26%) + -0.0001 -0.5071 0.0145 -0.0022 0.4813 + -0.0025 0.0112 -0.5440 0.0066 -0.0049 + 0.4635 0.0038 0.0044 + ( 61.21%) -0.7823* H123 s(100.00%) + -1.0000 -0.0084 +1122. (0.03154) BD*( 1) C116- H124 + ( 38.07%) 0.6170* C116 s( 26.66%)p 2.75( 73.34%) + -0.0003 -0.5161 0.0144 0.0029 -0.2377 + 0.0033 0.0043 0.6736 -0.0109 0.0054 + 0.4722 0.0041 0.0065 + ( 61.93%) -0.7870* H124 s(100.00%) + -1.0000 -0.0083 +1123. (0.02042) BD*( 1) C117- O118 + ( 66.77%) 0.8171* C117 s( 20.13%)p 3.97( 79.87%) + -0.0002 -0.4476 -0.0306 -0.0018 -0.7029 + -0.0153 0.0050 0.5360 0.0192 -0.0019 + 0.1273 0.0202 0.0073 + ( 33.23%) -0.5765* O118 s( 25.52%)p 2.92( 74.48%) + 0.0000 -0.5047 0.0238 0.0001 0.6347 + -0.0293 -0.0022 -0.5592 0.0114 0.0071 + -0.1674 -0.0016 0.0078 +1124. (0.03158) BD*( 1) C117- H125 + ( 38.20%) 0.6181* C117 s( 26.97%)p 2.71( 73.03%) + -0.0003 -0.5191 0.0140 0.0084 0.1041 + 0.0025 -0.0006 -0.0961 -0.0097 -0.0023 + -0.8425 0.0119 0.0072 + ( 61.80%) -0.7861* H125 s(100.00%) + -1.0000 -0.0077 +1125. (0.03113) BD*( 1) C117- H126 + ( 38.81%) 0.6230* C117 s( 25.55%)p 2.91( 74.45%) + -0.0000 -0.5053 0.0142 -0.0037 -0.1863 + 0.0009 -0.0033 -0.7544 0.0022 -0.0126 + 0.3746 -0.0051 0.0081 + ( 61.19%) -0.7823* H126 s(100.00%) + -1.0000 -0.0081 +1126. (0.00926) BD*( 1) O118- C119 + ( 32.92%) 0.5738* O118 s( 26.28%)p 2.81( 73.72%) + 0.0001 -0.5119 0.0283 -0.0001 -0.7026 + 0.0304 0.0009 -0.2013 -0.0063 0.0074 + -0.4493 0.0084 0.0094 + ( 67.08%) -0.8190* C119 s( 20.66%)p 3.84( 79.34%) + -0.0002 -0.4534 -0.0299 -0.0102 0.7523 + 0.0183 -0.0000 0.1522 0.0227 -0.0032 + 0.4495 0.0356 0.0060 +1127. (0.02826) BD*( 1) C119- H127 + ( 39.71%) 0.6302* C119 s( 26.53%)p 2.77( 73.47%) + -0.0002 -0.5150 0.0093 -0.0033 -0.2552 + -0.0130 -0.0001 -0.7983 0.0009 -0.0124 + 0.1787 0.0002 0.0095 + ( 60.29%) -0.7764* H127 s(100.00%) + -1.0000 -0.0074 +1128. (0.01908) BD*( 1) C119- H128 + ( 38.06%) 0.6170* C119 s( 25.72%)p 2.89( 74.28%) + -0.0001 -0.5072 -0.0028 0.0007 -0.5831 + 0.0108 0.0023 0.5740 -0.0117 -0.0083 + 0.2700 -0.0019 0.0050 + ( 61.94%) -0.7870* H128 s(100.00%) + -1.0000 -0.0059 +1129. (0.02857) BD*( 1) C119- H129 + ( 38.81%) 0.6229* C119 s( 27.14%)p 2.68( 72.86%) + -0.0002 -0.5209 0.0087 0.0076 0.1640 + -0.0140 0.0007 0.0978 0.0027 -0.0028 + -0.8318 -0.0004 0.0073 + ( 61.19%) -0.7823* H129 s(100.00%) + -1.0000 -0.0072 +1130. (0.00989) BD*( 1) C130- O131 + ( 67.13%) 0.8193* C130 s( 21.02%)p 3.76( 78.98%) + 0.0002 0.4574 0.0322 -0.0006 0.2506 + -0.0046 -0.0004 0.2235 -0.0085 -0.0001 + 0.8218 0.0381 -0.0138 + ( 32.87%) -0.5733* O131 s( 25.96%)p 2.85( 74.04%) + -0.0001 0.5084 -0.0331 0.0001 -0.2045 + 0.0190 -0.0030 -0.1770 0.0220 -0.0047 + -0.8161 0.0159 0.0052 +1131. (0.01194) BD*( 1) C130- H136 + ( 38.57%) 0.6210* C130 s( 25.43%)p 2.93( 74.57%) + 0.0003 0.5043 0.0039 -0.0022 -0.5768 + 0.0088 0.0012 -0.6388 0.0099 -0.0006 + 0.0691 -0.0054 -0.0055 + ( 61.43%) -0.7838* H136 s(100.00%) + 1.0000 0.0027 +1132. (0.02583) BD*( 1) C130- H137 + ( 39.16%) 0.6258* C130 s( 26.79%)p 2.73( 73.21%) + -0.0003 -0.5174 0.0108 -0.0027 -0.6929 + 0.0067 -0.0059 0.2635 0.0064 0.0006 + 0.4269 0.0103 0.0042 + ( 60.84%) -0.7800* H137 s(100.00%) + -1.0000 -0.0072 +1133. (0.02620) BD*( 1) C130- H138 + ( 38.97%) 0.6243* C130 s( 26.86%)p 2.72( 73.14%) + -0.0003 -0.5181 0.0103 0.0002 0.3523 + 0.0064 -0.0015 -0.6872 0.0080 -0.0048 + 0.3671 0.0108 0.0040 + ( 61.03%) -0.7812* H138 s(100.00%) + -1.0000 -0.0072 +1134. (0.02276) BD*( 1) O131- C132 + ( 32.89%) 0.5735* O131 s( 25.65%)p 2.90( 74.35%) + 0.0001 -0.5058 0.0241 -0.0009 -0.5785 + 0.0181 0.0030 -0.6379 0.0162 0.0033 + -0.0317 0.0176 -0.0046 + ( 67.11%) -0.8192* C132 s( 20.08%)p 3.98( 79.92%) + -0.0001 -0.4472 -0.0289 0.0019 0.5928 + 0.0174 -0.0060 0.6600 0.0191 -0.0039 + 0.1067 -0.0086 0.0016 +1135. (0.03385) BD*( 1) C132- C133 + ( 48.99%) 0.6999* C132 s( 27.67%)p 2.61( 72.33%) + -0.0003 -0.5259 -0.0113 0.0003 -0.1242 + -0.0021 -0.0053 -0.1105 0.0001 -0.0029 + -0.8339 0.0032 0.0139 + ( 51.01%) -0.7142* C133 s( 28.04%)p 2.57( 71.96%) + -0.0005 -0.5295 -0.0059 -0.0059 0.0899 + 0.0097 -0.0041 0.0846 -0.0009 -0.0131 + 0.8390 0.0143 0.0019 +1136. (0.03237) BD*( 1) C132- H139 + ( 38.74%) 0.6224* C132 s( 26.12%)p 2.83( 73.88%) + -0.0001 -0.5110 0.0105 0.0005 0.3322 + -0.0107 0.0066 -0.7030 0.0011 -0.0023 + 0.3660 0.0023 0.0105 + ( 61.26%) -0.7827* H139 s(100.00%) + -1.0000 -0.0082 +1137. (0.03087) BD*( 1) C132- H140 + ( 38.58%) 0.6211* C132 s( 26.21%)p 2.82( 73.79%) + -0.0003 -0.5118 0.0135 -0.0022 -0.7224 + 0.0045 -0.0036 0.2385 -0.0085 0.0062 + 0.3987 0.0037 0.0096 + ( 61.42%) -0.7837* H140 s(100.00%) + -1.0000 -0.0078 +1138. (0.02062) BD*( 1) C133- O134 + ( 66.93%) 0.8181* C133 s( 20.13%)p 3.97( 79.87%) + -0.0002 -0.4480 -0.0225 -0.0113 -0.8218 + -0.0177 -0.0069 0.2693 0.0268 0.0021 + -0.2214 -0.0254 -0.0014 + ( 33.07%) -0.5751* O134 s( 27.16%)p 2.68( 72.84%) + 0.0000 -0.5209 0.0180 -0.0018 0.7573 + -0.0332 -0.0025 -0.3217 -0.0019 0.0085 + 0.2240 -0.0040 -0.0042 +1139. (0.01669) BD*( 1) C133- H141 + ( 37.22%) 0.6101* C133 s( 25.29%)p 2.95( 74.71%) + -0.0002 -0.5028 -0.0023 0.0085 0.5550 + -0.0172 -0.0070 0.5056 -0.0161 -0.0038 + -0.4276 -0.0058 0.0041 + ( 62.78%) -0.7924* H141 s(100.00%) + -1.0000 -0.0038 +1140. (0.03453) BD*( 1) C133- H142 + ( 37.39%) 0.6115* C133 s( 26.58%)p 2.76( 73.42%) + -0.0000 -0.5152 0.0187 0.0019 0.0818 + 0.0138 -0.0079 -0.8144 0.0147 -0.0107 + -0.2518 -0.0120 0.0078 + ( 62.61%) -0.7913* H142 s(100.00%) + -1.0000 -0.0084 +1141. (0.01007) BD*( 1) O134- C135 + ( 33.02%) 0.5747* O134 s( 26.41%)p 2.79( 73.59%) + 0.0001 -0.5127 0.0346 0.0014 -0.6314 + 0.0342 -0.0027 -0.5637 0.0059 0.0113 + 0.1346 0.0007 -0.0046 + ( 66.98%) -0.8184* C135 s( 21.01%)p 3.76( 78.99%) + -0.0003 -0.4569 -0.0361 0.0041 0.6945 + 0.0059 -0.0132 0.5410 0.0394 -0.0102 + -0.1136 -0.0154 0.0021 +1142. (0.02676) BD*( 1) C135- H143 + ( 39.54%) 0.6288* C135 s( 26.78%)p 2.73( 73.22%) + 0.0003 0.5174 -0.0100 -0.0003 0.0745 + 0.0151 0.0028 0.1650 0.0021 -0.0012 + -0.8362 0.0016 -0.0008 + ( 60.46%) -0.7775* H143 s(100.00%) + 1.0000 0.0072 +1143. (0.00905) BD*( 1) C135- H144 + ( 38.11%) 0.6174* C135 s( 25.47%)p 2.93( 74.53%) + -0.0001 -0.5047 -0.0009 -0.0050 -0.7001 + 0.0082 -0.0122 0.4108 -0.0030 0.0045 + -0.2934 0.0026 -0.0032 + ( 61.89%) -0.7867* H144 s(100.00%) + -1.0000 -0.0019 +1144. (0.02611) BD*( 1) C135- H145 + ( 39.11%) 0.6254* C135 s( 26.84%)p 2.73( 73.16%) + -0.0003 -0.5179 0.0105 0.0024 0.1425 + -0.0149 -0.0020 -0.7138 -0.0012 0.0007 + -0.4490 -0.0004 -0.0003 + ( 60.89%) -0.7803* H145 s(100.00%) + -1.0000 -0.0075 +1145. (0.01111) BD*( 1) C146- O147 + ( 67.01%) 0.8186* C146 s( 20.94%)p 3.77( 79.06%) + -0.0003 -0.4561 -0.0369 0.0028 -0.6875 + -0.0073 0.0097 -0.5584 -0.0419 0.0068 + -0.0639 0.0093 0.0036 + ( 32.99%) -0.5744* O147 s( 26.32%)p 2.80( 73.68%) + 0.0001 -0.5120 0.0328 0.0011 0.6308 + -0.0335 0.0023 0.5789 -0.0057 -0.0122 + 0.0482 -0.0112 0.0036 +1146. (0.00962) BD*( 1) C146- H152 + ( 38.54%) 0.6208* C146 s( 25.50%)p 2.92( 74.50%) + -0.0001 -0.5049 -0.0012 -0.0041 0.6614 + -0.0073 0.0108 -0.4403 0.0027 -0.0038 + 0.3368 -0.0004 0.0067 + ( 61.46%) -0.7840* H152 s(100.00%) + -1.0000 -0.0020 +1147. (0.02732) BD*( 1) C146- H153 + ( 39.36%) 0.6274* C146 s( 26.72%)p 2.74( 73.28%) + -0.0003 -0.5168 0.0103 0.0009 0.1905 + 0.0106 0.0021 0.2766 0.0044 0.0001 + -0.7873 0.0054 0.0023 + ( 60.64%) -0.7787* H153 s(100.00%) + -1.0000 -0.0078 +1148. (0.02488) BD*( 1) C146- H154 + ( 38.98%) 0.6243* C146 s( 26.94%)p 2.71( 73.06%) + 0.0003 0.5189 -0.0107 -0.0016 0.2277 + -0.0152 -0.0057 -0.6448 -0.0004 0.0025 + -0.5125 -0.0002 -0.0047 + ( 61.02%) -0.7812* H154 s(100.00%) + 1.0000 0.0068 +1149. (0.02151) BD*( 1) O147- C148 + ( 32.85%) 0.5731* O147 s( 27.24%)p 2.67( 72.76%) + 0.0000 -0.5216 0.0159 -0.0013 -0.7244 + 0.0331 0.0020 0.3521 0.0002 -0.0083 + -0.2787 0.0102 0.0033 + ( 67.15%) -0.8195* C148 s( 19.98%)p 4.01( 80.02%) + -0.0001 -0.4462 -0.0202 -0.0148 0.7958 + 0.0166 0.0116 -0.2977 -0.0367 -0.0134 + 0.2762 0.0031 0.0041 +1150. (0.03323) BD*( 1) C148- C149 + ( 51.08%) 0.7147* C148 s( 27.98%)p 2.57( 72.02%) + 0.0004 0.5289 0.0073 0.0047 0.3529 + 0.0168 -0.0080 -0.4380 -0.0076 -0.0012 + -0.6351 -0.0098 -0.0025 + ( 48.92%) -0.6995* C149 s( 27.68%)p 2.61( 72.32%) + 0.0002 0.5260 0.0119 0.0023 -0.3647 + -0.0027 -0.0018 0.4533 0.0018 -0.0028 + 0.6201 -0.0039 -0.0146 +1151. (0.03563) BD*( 1) C148- H155 + ( 37.12%) 0.6093* C148 s( 27.09%)p 2.69( 72.91%) + 0.0002 0.5202 -0.0162 -0.0060 -0.1288 + 0.0086 -0.0014 -0.4812 0.0181 -0.0008 + 0.6932 0.0038 -0.0053 + ( 62.88%) -0.7930* H155 s(100.00%) + 1.0000 0.0093 +1152. (0.02432) BD*( 1) C148- H156 + ( 37.45%) 0.6120* C148 s( 25.01%)p 3.00( 74.99%) + -0.0000 -0.5001 -0.0003 0.0046 -0.4726 + 0.0189 0.0031 -0.6978 0.0132 -0.0001 + -0.1974 -0.0080 0.0045 + ( 62.55%) -0.7909* H156 s(100.00%) + -1.0000 -0.0049 +1153. (0.02334) BD*( 1) C149- O150 + ( 66.96%) 0.8183* C149 s( 19.65%)p 4.09( 80.35%) + 0.0002 0.4423 0.0292 0.0034 -0.0980 + -0.0095 -0.0020 -0.8675 -0.0226 0.0087 + 0.2009 0.0157 -0.0066 + ( 33.04%) -0.5748* O150 s( 25.57%)p 2.91( 74.43%) + -0.0000 0.5052 -0.0206 0.0010 0.1148 + 0.0030 -0.0036 0.8128 -0.0337 -0.0058 + -0.2631 -0.0030 0.0068 +1154. (0.03356) BD*( 1) C149- H157 + ( 38.60%) 0.6213* C149 s( 26.56%)p 2.76( 73.44%) + -0.0001 -0.5153 0.0106 0.0045 -0.8410 + 0.0097 -0.0045 -0.1544 -0.0034 0.0051 + 0.0554 0.0072 0.0054 + ( 61.40%) -0.7836* H157 s(100.00%) + -1.0000 -0.0076 +1155. (0.03239) BD*( 1) C149- H158 + ( 38.57%) 0.6210* C149 s( 26.19%)p 2.82( 73.81%) + -0.0002 -0.5115 0.0138 -0.0015 0.3871 + -0.0082 0.0039 -0.1289 -0.0037 0.0056 + 0.7559 -0.0003 0.0141 + ( 61.43%) -0.7838* H158 s(100.00%) + -1.0000 -0.0083 +1156. (0.00913) BD*( 1) O150- C151 + ( 33.22%) 0.5764* O150 s( 25.97%)p 2.85( 74.03%) + 0.0000 -0.5084 0.0346 0.0012 -0.3053 + 0.0044 0.0061 0.5489 -0.0314 0.0038 + 0.5871 -0.0072 -0.0100 + ( 66.78%) -0.8172* C151 s( 21.14%)p 3.73( 78.86%) + -0.0003 -0.4582 -0.0379 0.0042 0.2988 + 0.0217 -0.0032 -0.6075 0.0005 0.0103 + -0.5728 -0.0374 0.0137 +1157. (0.02657) BD*( 1) C151- H159 + ( 39.19%) 0.6260* C151 s( 26.83%)p 2.73( 73.17%) + 0.0003 0.5178 -0.0117 -0.0001 -0.4214 + 0.0004 -0.0018 0.0984 -0.0148 -0.0021 + -0.7377 -0.0021 -0.0025 + ( 60.81%) -0.7798* H159 s(100.00%) + 1.0000 0.0076 +1158. (0.00905) BD*( 1) C151- H160 + ( 38.15%) 0.6177* C151 s( 25.47%)p 2.93( 74.53%) + -0.0002 -0.5046 -0.0015 -0.0046 0.1565 + 0.0012 0.0020 0.7779 -0.0101 0.0137 + -0.3397 0.0024 -0.0017 + ( 61.85%) -0.7864* H160 s(100.00%) + -1.0000 -0.0019 +1159. (0.02852) BD*( 1) C151- H161 + ( 39.70%) 0.6301* C151 s( 26.67%)p 2.75( 73.33%) + -0.0003 -0.5163 0.0102 0.0021 -0.8415 + -0.0014 0.0027 -0.1211 0.0142 0.0016 + 0.1017 0.0037 0.0013 + ( 60.30%) -0.7765* H161 s(100.00%) + -1.0000 -0.0081 +1160. (0.00995) BD*( 1) C162- O163 + ( 67.09%) 0.8191* C162 s( 20.94%)p 3.78( 79.06%) + 0.0003 0.4561 0.0371 -0.0046 -0.7251 + -0.0103 0.0132 0.5088 0.0393 -0.0107 + 0.0611 0.0178 0.0016 + ( 32.91%) -0.5737* O163 s( 26.43%)p 2.78( 73.57%) + -0.0001 0.5132 -0.0302 -0.0009 0.6620 + -0.0329 0.0004 -0.5376 0.0063 0.0117 + -0.0843 -0.0073 0.0058 +1161. (0.00878) BD*( 1) C162- H168 + ( 37.96%) 0.6161* C162 s( 25.52%)p 2.92( 74.48%) + -0.0001 -0.5052 -0.0015 -0.0041 -0.6431 + 0.0103 -0.0113 -0.4159 0.0040 -0.0023 + -0.3973 0.0038 -0.0071 + ( 62.04%) -0.7877* H168 s(100.00%) + -1.0000 -0.0019 +1162. (0.02570) BD*( 1) C162- H169 + ( 39.31%) 0.6270* C162 s( 26.77%)p 2.74( 73.23%) + 0.0003 0.5173 -0.0107 -0.0014 0.1777 + 0.0144 0.0016 -0.1099 -0.0011 -0.0020 + -0.8297 0.0030 0.0001 + ( 60.69%) -0.7790* H169 s(100.00%) + 1.0000 0.0073 +1163. (0.02473) BD*( 1) C162- H170 + ( 39.38%) 0.6275* C162 s( 26.87%)p 2.72( 73.13%) + 0.0002 0.5183 -0.0110 -0.0001 -0.1645 + 0.0145 0.0034 -0.7445 -0.0013 0.0007 + 0.3869 0.0045 0.0021 + ( 60.62%) -0.7786* H170 s(100.00%) + 1.0000 0.0066 +1164. (0.01974) BD*( 1) O163- C164 + ( 33.16%) 0.5759* O163 s( 27.37%)p 2.65( 72.63%) + 0.0000 -0.5229 0.0173 -0.0005 0.7016 + -0.0319 -0.0039 0.3072 0.0012 -0.0092 + 0.3720 -0.0109 -0.0065 + ( 66.84%) -0.8175* C164 s( 20.24%)p 3.94( 79.76%) + -0.0001 -0.4491 -0.0253 -0.0101 -0.7799 + -0.0203 0.0029 -0.2613 -0.0372 -0.0067 + -0.3450 -0.0149 0.0012 +1165. (0.03230) BD*( 1) C164- C165 + ( 50.59%) 0.7113* C164 s( 27.72%)p 2.61( 72.28%) + 0.0004 0.5264 0.0035 0.0090 -0.3597 + -0.0140 0.0051 -0.5463 -0.0074 -0.0061 + 0.5428 0.0051 -0.0024 + ( 49.41%) -0.7029* C165 s( 27.20%)p 2.68( 72.80%) + 0.0003 0.5214 0.0127 0.0026 0.3961 + 0.0019 -0.0021 0.5354 -0.0031 -0.0074 + -0.5331 0.0057 0.0069 +1166. (0.03257) BD*( 1) C164- H171 + ( 39.03%) 0.6248* C164 s( 26.32%)p 2.80( 73.68%) + 0.0002 0.5127 -0.0170 -0.0030 0.1635 + -0.0099 0.0037 -0.3670 0.0139 -0.0102 + -0.7582 -0.0043 -0.0008 + ( 60.97%) -0.7808* H171 s(100.00%) + 1.0000 0.0079 +1167. (0.02553) BD*( 1) C164- H172 + ( 37.10%) 0.6091* C164 s( 25.80%)p 2.88( 74.20%) + -0.0001 -0.5079 -0.0006 0.0091 0.4832 + -0.0234 -0.0031 -0.7051 0.0115 0.0038 + 0.1025 0.0062 -0.0055 + ( 62.90%) -0.7931* H172 s(100.00%) + -1.0000 -0.0067 +1168. (0.02053) BD*( 1) C165- O166 + ( 67.05%) 0.8189* C165 s( 20.23%)p 3.94( 79.77%) + -0.0001 -0.4486 -0.0315 0.0044 0.8041 + 0.0190 -0.0140 0.1826 -0.0054 -0.0031 + 0.3417 0.0221 -0.0062 + ( 32.95%) -0.5740* O166 s( 26.01%)p 2.84( 73.99%) + -0.0000 -0.5094 0.0254 0.0002 -0.7617 + 0.0299 0.0062 -0.1232 0.0159 -0.0005 + -0.3785 -0.0002 0.0062 +1169. (0.03118) BD*( 1) C165- H173 + ( 38.46%) 0.6201* C165 s( 26.48%)p 2.78( 73.52%) + -0.0002 -0.5144 0.0140 -0.0011 0.1220 + -0.0062 0.0076 -0.3563 0.0061 -0.0000 + -0.7702 -0.0012 -0.0103 + ( 61.54%) -0.7845* H173 s(100.00%) + -1.0000 -0.0081 +1170. (0.03144) BD*( 1) C165- H174 + ( 38.97%) 0.6243* C165 s( 26.22%)p 2.81( 73.78%) + -0.0002 -0.5119 0.0129 0.0004 -0.4243 + 0.0011 0.0022 0.7435 -0.0027 0.0118 + -0.0691 -0.0074 -0.0009 + ( 61.03%) -0.7812* H174 s(100.00%) + -1.0000 -0.0077 +1171. (0.00810) BD*( 1) O166- C167 + ( 32.76%) 0.5724* O166 s( 26.21%)p 2.82( 73.79%) + 0.0001 -0.5107 0.0362 0.0008 0.4675 + -0.0291 0.0016 0.5701 -0.0160 -0.0045 + -0.4394 -0.0014 0.0091 + ( 67.24%) -0.8200* C167 s( 20.93%)p 3.78( 79.07%) + -0.0003 -0.4562 -0.0351 0.0032 -0.5252 + 0.0007 0.0066 -0.5812 -0.0215 0.0156 + 0.4183 0.0332 -0.0131 +1172. (0.02532) BD*( 1) C167- H175 + ( 38.99%) 0.6244* C167 s( 26.88%)p 2.72( 73.12%) + 0.0002 0.5183 -0.0106 0.0012 0.4037 + -0.0122 0.0026 -0.7533 -0.0077 -0.0049 + 0.0243 -0.0005 -0.0019 + ( 61.01%) -0.7811* H175 s(100.00%) + 1.0000 0.0072 +1173. (0.01021) BD*( 1) C167- H176 + ( 38.54%) 0.6208* C167 s( 25.44%)p 2.93( 74.56%) + -0.0002 -0.5043 -0.0029 -0.0003 0.7324 + -0.0094 0.0067 0.0602 0.0018 0.0050 + 0.4532 -0.0066 -0.0004 + ( 61.46%) -0.7839* H176 s(100.00%) + -1.0000 -0.0022 +1174. (0.02623) BD*( 1) C167- H177 + ( 39.13%) 0.6256* C167 s( 26.86%)p 2.72( 73.14%) + -0.0003 -0.5181 0.0110 -0.0002 0.1543 + 0.0125 0.0009 -0.2995 0.0071 -0.0024 + -0.7859 -0.0020 -0.0031 + ( 60.87%) -0.7802* H177 s(100.00%) + -1.0000 -0.0074 +1175. (0.01313) BD*( 1) C178- O179 + ( 67.59%) 0.8222* C178 s( 20.45%)p 3.89( 79.55%) + 0.0002 0.4510 0.0328 0.0041 -0.4739 + -0.0131 0.0106 -0.7523 -0.0339 0.0072 + 0.0521 0.0293 0.0024 + ( 32.41%) -0.5693* O179 s( 26.64%)p 2.75( 73.36%) + -0.0001 0.5152 -0.0306 -0.0006 0.4663 + -0.0157 -0.0010 0.7103 -0.0230 -0.0066 + -0.1031 -0.0143 0.0101 +1176. (0.01028) BD*( 1) C178- H184 + ( 37.91%) 0.6157* C178 s( 25.59%)p 2.91( 74.41%) + -0.0002 -0.5058 -0.0038 -0.0010 -0.1032 + -0.0019 -0.0076 -0.2939 0.0033 0.0044 + -0.8043 0.0112 -0.0046 + ( 62.09%) -0.7879* H184 s(100.00%) + -1.0000 -0.0024 +1177. (0.03087) BD*( 1) C178- H185 + ( 39.03%) 0.6248* C178 s( 27.42%)p 2.65( 72.58%) + 0.0002 0.5235 -0.0108 -0.0071 -0.4368 + 0.0122 0.0043 0.5550 0.0121 -0.0082 + -0.4759 0.0088 -0.0013 + ( 60.97%) -0.7808* H185 s(100.00%) + 1.0000 0.0084 +1178. (0.02566) BD*( 1) C178- H186 + ( 39.38%) 0.6276* C178 s( 26.61%)p 2.76( 73.39%) + -0.0002 -0.5158 0.0100 -0.0038 -0.7571 + -0.0071 -0.0113 0.1924 -0.0068 0.0039 + 0.3511 -0.0084 0.0033 + ( 60.62%) -0.7786* H186 s(100.00%) + -1.0000 -0.0070 +1179. (0.02006) BD*( 1) O179- C180 + ( 33.38%) 0.5778* O179 s( 25.25%)p 2.96( 74.75%) + -0.0000 0.5018 -0.0252 0.0005 -0.2025 + 0.0161 0.0005 -0.3422 0.0212 -0.0029 + -0.7670 0.0193 0.0096 + ( 66.62%) -0.8162* C180 s( 20.21%)p 3.95( 79.79%) + 0.0002 0.4484 0.0317 -0.0005 0.2461 + 0.0050 0.0032 0.4064 -0.0009 -0.0068 + 0.7558 0.0282 -0.0060 +1180. (0.01848) BD*( 1) C180- C181 + ( 50.16%) 0.7082* C180 s( 27.42%)p 2.65( 72.58%) + -0.0004 -0.5234 -0.0165 -0.0053 0.4055 + -0.0038 -0.0119 0.7197 0.0032 -0.0023 + -0.2077 0.0004 0.0085 + ( 49.84%) -0.7060* C181 s( 27.71%)p 2.61( 72.29%) + -0.0004 -0.5261 -0.0175 -0.0019 -0.4222 + -0.0006 0.0010 -0.7027 0.0032 0.0148 + 0.2250 0.0040 0.0030 +1181. (0.03130) BD*( 1) C180- H187 + ( 38.73%) 0.6223* C180 s( 25.87%)p 2.87( 74.13%) + -0.0000 -0.5083 0.0173 -0.0030 -0.7176 + 0.0063 -0.0130 0.1636 -0.0030 0.0004 + 0.4465 0.0026 0.0059 + ( 61.27%) -0.7828* H187 s(100.00%) + -1.0000 -0.0084 +1182. (0.03349) BD*( 1) C180- H188 + ( 38.30%) 0.6189* C180 s( 26.62%)p 2.76( 73.38%) + -0.0003 -0.5157 0.0131 0.0067 0.5098 + -0.0098 -0.0042 -0.5384 0.0074 -0.0013 + 0.4289 0.0044 0.0056 + ( 61.70%) -0.7855* H188 s(100.00%) + -1.0000 -0.0088 +1183. (0.01996) BD*( 1) C181- O182 + ( 67.09%) 0.8191* C181 s( 19.94%)p 4.01( 80.06%) + 0.0001 0.4455 0.0313 -0.0019 -0.8577 + -0.0199 0.0119 0.1078 0.0156 -0.0028 + -0.2286 -0.0129 -0.0013 + ( 32.91%) -0.5737* O182 s( 25.56%)p 2.91( 74.44%) + -0.0000 0.5049 -0.0253 -0.0001 0.8096 + -0.0313 -0.0060 -0.1749 -0.0108 0.0055 + 0.2391 -0.0072 -0.0051 +1184. (0.03172) BD*( 1) C181- H189 + ( 38.12%) 0.6174* C181 s( 26.58%)p 2.76( 73.42%) + -0.0003 -0.5153 0.0145 0.0025 -0.0251 + -0.0055 0.0023 0.1297 0.0052 0.0090 + -0.8465 0.0074 -0.0062 + ( 61.88%) -0.7866* H189 s(100.00%) + -1.0000 -0.0085 +1185. (0.03015) BD*( 1) C181- H190 + ( 38.76%) 0.6226* C181 s( 25.90%)p 2.86( 74.10%) + 0.0000 0.5086 -0.0164 0.0023 0.2897 + 0.0025 -0.0013 -0.6905 0.0007 -0.0117 + -0.4243 0.0078 -0.0060 + ( 61.24%) -0.7825* H190 s(100.00%) + 1.0000 0.0079 +1186. (0.00877) BD*( 1) O182- C183 + ( 33.13%) 0.5756* O182 s( 25.95%)p 2.85( 74.05%) + -0.0001 0.5082 -0.0351 -0.0005 -0.4978 + 0.0307 -0.0022 -0.6929 0.0128 0.0094 + 0.1061 0.0041 -0.0058 + ( 66.87%) -0.8177* C183 s( 21.01%)p 3.76( 78.99%) + 0.0002 0.4571 0.0343 0.0007 0.5592 + 0.0017 -0.0045 0.6835 0.0355 -0.0182 + -0.0901 -0.0181 -0.0005 +1187. (0.02567) BD*( 1) C183- H191 + ( 38.86%) 0.6234* C183 s( 26.97%)p 2.71( 73.03%) + -0.0002 -0.5192 0.0115 -0.0032 -0.2845 + 0.0124 -0.0037 0.6434 0.0045 0.0071 + 0.4849 0.0032 0.0055 + ( 61.14%) -0.7819* H191 s(100.00%) + -1.0000 -0.0074 +1188. (0.01021) BD*( 1) C183- H192 + ( 38.40%) 0.6197* C183 s( 25.42%)p 2.93( 74.58%) + -0.0002 -0.5041 -0.0034 0.0009 0.7776 + -0.0130 0.0018 -0.2639 0.0057 0.0037 + 0.2668 0.0015 0.0065 + ( 61.60%) -0.7849* H192 s(100.00%) + -1.0000 -0.0024 +1189. (0.02831) BD*( 1) C183- H193 + ( 39.55%) 0.6289* C183 s( 26.70%)p 2.75( 73.30%) + -0.0002 -0.5166 0.0105 0.0025 0.0228 + 0.0102 -0.0063 0.2166 0.0089 0.0027 + -0.8279 0.0004 -0.0001 + ( 60.45%) -0.7775* H193 s(100.00%) + -1.0000 -0.0080 + SVNBO: NDIM = 1189 + NBO state 0 + + ******************************************************************************* +Archival summary: +1\1\nid03198\SP\BLYP\BasisUnspecified\2448i1(1+,1)\\FriAug1523:37:542014FriAug1523:37:542014\0\\#,BLYP,BasisUnspecified,\\1,1\O\C,1,1.41569\H,2,1.0976,1,109.935\H,2,1.09763,1,111.663,3,-122.77,0\H,2,1.09907,1,104.216,3,118.552,0\C,1,1.42317,2,113.043,3,67.7601,0\H,6,1.10647,1,109.578,2,68.7692,0\H,6,1.10795,1,109.976,2,-50.272,0\C,6,1.52632,1,104.446,2,-169.875,0\H,9,1.10733,6,111.481,1,169.746,0\H,9,1.11322,6,112.233,1,48.2858,0\O,9,1.41506,6,110.698,1,-66.1545,0\C,12,1.41524,9,114.131,6,-84.5584,0\H,13,1.09563,12,111.47,9,59.3027,0\H,13,1.09782,12,110.354,9,-63.3225,0\H,13,1.10117,12,103.711,9,179.783,0\H,4,2.03256,2,121.259,1,-62.7693,0\C,17,1.10526,4,133.837,2,92.7939,0\H,18,1.09361,17,109.584,4,142.437,0\H,18,1.09557,17,110.379,4,20.322,0\O,18,1.41579,17,103.468,4,-98.7769,0\C,21,1.42068,18,113.026,17,-173.857,0\H,22,1.10588,21,109.624,18,-65.6863,0\H,22,1.10809,21,109.853,18,54.8038,0\C,22,1.52923,21,104.634,18,173.478,0\H,25,1.10472,22,111.213,21,-167.023,0\H,25,1.10637,22,112.276,21,-44.9987,0\O,25,1.42111,22,104.592,21,73.8425,0\C,28,1.41405,25,113.105,22,172.258,0\H,29,1.09352,28,111.614,25,57.4974,0\H,29,1.09536,28,110.434,25,-66.436,0\H,29,1.10311,28,103.569,25,176.588,0\H,11,2.13546,9,126.817,6,-132.24,0\C,33,1.09987,11,108.612,9,119.829,0\H,34,1.09413,33,110.694,11,152.742,0\H,34,1.09759,33,109.67,11,30.6247,0\O,34,1.41679,33,103.796,11,-89.1443,0\C,37,1.41707,34,113.661,33,175.208,0\H,38,1.10477,37,111.112,34,41.4388,0\H,38,1.1098,37,102.936,34,156.279,0\C,38,1.52499,37,110.648,34,-83.5607,0\H,41,1.10836,38,111.639,37,161.657,0\H,41,1.11307,38,112.718,37,39.6726,0\O,41,1.41647,38,110.332,37,-74.595,0\C,44,1.41444,41,114.361,38,-85.5561,0\H,45,1.09373,44,111.373,41,65.3015,0\H,45,1.09878,44,110.438,41,-56.7443,0\H,45,1.0992,44,103.37,41,-174.977,0\Li,12,2.19224,9,106.921,6,43.7625,0\H,32,2.2373,29,172.094,28,178.802,0\C,50,1.10508,32,98.8078,29,-83.0419,0\H,51,1.1039,50,109.546,32,166.191,0\O,51,1.42471,50,108.943,32,45.6879,0\C,53,1.41344,51,112.855,50,62.8163,0\H,54,1.09415,53,111.097,51,-61.5017,0\H,54,1.09478,53,111.018,51,62.17,0\H,54,1.09726,53,103.257,51,-179.965,0\C,51,1.52956,50,112.147,32,-69.543,0\H,58,1.10815,51,111.626,50,100.662,0\H,58,1.10977,51,112.144,50,-21.6303,0\O,58,1.41522,51,110.79,50,-135.212,0\C,61,1.41647,58,113.632,51,-75.6789,0\H,62,1.09515,61,110.358,58,-65.8746,0\H,62,1.09549,61,103.473,58,175.199,0\H,62,1.09563,61,111.136,58,56.3098,0\O,16,2.26741,13,117.734,12,139.075,0\C,66,1.41298,16,95.5577,13,149.713,0\H,67,1.09341,66,111.458,16,-75.0023,0\H,67,1.09446,66,110.731,16,160.995,0\H,67,1.10059,66,102.802,16,43.3089,0\C,66,1.42252,16,125.277,13,25.6547,0\H,71,1.10229,66,109.995,16,169.015,0\H,71,1.10606,66,109.454,16,48.6862,0\C,71,1.53061,66,104.088,16,-70.6249,0\H,74,1.10235,71,112.079,66,-128.908,0\H,74,1.11136,71,111.484,66,-5.83732,0\O,74,1.42496,71,104.64,66,112.24,0\C,77,1.41471,74,112.332,71,175.487,0\H,78,1.09545,77,111.408,74,-55.9281,0\H,78,1.09559,77,110.479,74,67.4725,0\H,78,1.0965,77,103.377,74,-173.822,0\H,80,2.26219,78,159.87,77,-29.2441,0\C,82,1.09873,80,143.574,78,-164.696,0\H,83,1.0931,82,110.765,80,39.9406,0\H,83,1.09533,82,109.175,80,162.301,0\O,83,1.41492,82,103.395,80,-78.741,0\C,86,1.42196,83,113.198,82,-174.248,0\H,87,1.10239,86,108.993,83,-67.3008,0\H,87,1.10666,86,110.255,83,52.9547,0\C,87,1.53194,86,104.526,83,172.398,0\H,90,1.10267,87,112.28,86,134.347,0\H,90,1.10723,87,111.242,86,11.1803,0\O,90,1.42211,87,104.346,86,-108.295,0\C,93,1.41478,90,113.157,87,167.473,0\H,94,1.09217,93,111.303,90,58.9865,0\H,94,1.09812,93,110.865,90,-65.3454,0\H,94,1.10015,93,103.094,90,177.32,0\O,10,2.3009,9,122.174,6,-10.8969,0\C,98,1.41386,10,122.215,9,81.2184,0\H,99,1.10122,98,111,10,157.094,0\H,99,1.11141,98,102.213,10,-86.9315,0\C,98,1.41505,10,94.21,9,-156.342,0\H,102,1.0926,98,111.878,10,-75.4115,0\H,102,1.09398,98,110.219,10,160.711,0\H,102,1.1014,98,103.236,10,42.4252,0\C,99,1.53276,98,110.967,10,31.2776,0\H,106,1.10157,99,112.369,98,130.199,0\H,106,1.10781,99,111.939,98,6.59654,0\O,106,1.42438,99,104.455,98,-110.281,0\C,109,1.4149,106,112.964,99,-166.269,0\H,110,1.09515,109,110.517,106,67.3061,0\H,110,1.09557,109,111.325,106,-55.8571,0\H,110,1.09698,109,103.266,106,-174.726,0\H,109,2.28354,106,130.505,99,-15.0643,0\C,114,1.10005,109,157.286,106,26.1879,0\H,115,1.09372,114,110.1,109,-107.205,0\H,115,1.09551,114,110.318,109,15.5923,0\O,115,1.41503,114,103.084,109,134.082,0\C,118,1.42206,115,112.684,114,178.441,0\H,119,1.10382,118,109.021,115,-67.851,0\H,119,1.1057,118,110.14,115,52.5822,0\C,119,1.53099,118,104.822,115,172.368,0\H,122,1.10319,119,111.772,118,152.929,0\H,122,1.10568,119,111.698,118,29.8512,0\O,122,1.42153,119,104.235,118,-88.4394,0\C,125,1.41445,122,113.292,119,-177.53,0\H,126,1.09341,125,110.882,122,64.9127,0\H,126,1.09682,125,111.279,122,-58.6876,0\H,126,1.09849,125,102.965,122,-176.775,0\H,121,2.18289,119,168.454,118,-26.7056,0\C,130,1.10708,121,152.613,119,165.481,0\H,131,1.10247,130,109.404,121,79.7213,0\O,131,1.42185,130,110.448,121,-40.1578,0\C,133,1.41556,131,112.871,130,52.5959,0\H,134,1.09266,133,111.054,131,61.9859,0\H,134,1.09716,133,110.952,131,-62.0403,0\H,134,1.09959,133,103.337,131,-179.53,0\C,131,1.5319,130,111.019,121,-155.556,0\H,138,1.1018,131,112.149,130,-115.893,0\H,138,1.10656,131,111.412,130,120.911,0\O,138,1.42375,131,104.222,130,3.18998,0\C,141,1.41379,138,112.82,131,-172.878,0\H,142,1.09372,141,111.207,138,-60.0811,0\H,142,1.09389,141,111.013,138,63.9348,0\H,142,1.10086,141,103.203,138,-178.16,0\H,42,2.30156,41,162.958,38,-132.249,0\C,146,1.09734,42,99.0929,41,-141.538,0\H,147,1.0931,146,110.962,42,-160.102,0\H,147,1.09809,146,109.543,42,77.7199,0\O,147,1.41585,146,111.436,42,-36.1879,0\C,150,1.42184,147,112.844,146,-57.7682,0\H,151,1.10312,150,109.636,147,-57.0834,0\H,151,1.10684,150,109.682,147,63.0591,0\C,151,1.53164,150,104.397,147,-177.402,0\H,154,1.10251,151,112.074,150,129.6,0\H,154,1.10658,151,111.293,150,6.38089,0\O,154,1.42422,151,104.506,150,-111.532,0\C,157,1.41411,154,113.003,151,-174.484,0\H,158,1.0943,157,111.024,154,-62.0776,0\H,158,1.09521,157,111.011,154,61.5658,0\H,158,1.09757,157,103.238,154,179.362,0\H,21,2.32581,18,94.8175,17,-79.2078,0\C,162,1.11192,21,155.037,18,-170.97,0\H,163,1.10158,162,109.311,21,-37.6316,0\O,163,1.41094,162,102.515,21,-156.649,0\C,165,1.41564,163,114.342,162,159.225,0\H,166,1.09313,165,111.355,163,61.992,0\H,166,1.09452,165,110.934,163,-61.9791,0\H,166,1.09818,165,102.904,163,179.894,0\C,163,1.53624,162,111.183,21,86.2392,0\H,170,1.10205,163,112.141,162,-176.925,0\H,170,1.10366,163,111.415,162,60.0788,0\O,170,1.42316,163,103.938,162,-58.1448,0\C,173,1.415,170,112.7,163,-177.217,0\H,174,1.09496,173,110.942,170,-61.7238,0\H,174,1.09516,173,110.946,170,61.8496,0\H,174,1.0968,173,103.371,170,179.902,0\H,39,2.34056,38,124.257,37,-86.0962,0\C,178,1.09746,39,145.431,38,-50.5681,0\H,179,1.09431,178,110.306,39,-97.1794,0\H,179,1.0952,178,110.08,39,140.106,0\O,179,1.41429,178,103.267,39,21.4876,0\C,182,1.42416,179,113.111,178,179.574,0\H,183,1.10253,182,109.376,179,-58.754,0\H,183,1.10443,182,109.492,179,61.1826,0\C,183,1.53239,182,104.215,179,-179.279,0\H,186,1.10415,183,112.375,182,127.038,0\H,186,1.11212,183,111.289,182,5.28133,0\O,186,1.41442,183,110.764,182,-107.791,0\C,189,1.41577,186,114.003,183,-82.1371,0\H,190,1.09331,189,111.224,186,63.4978,0\H,190,1.09537,189,110.985,186,-60.1157,0\H,190,1.09731,189,103.148,186,-178.277,0\\BLYP=-3692.78864\\@ + + Total job time: 527.39s(wall), 450.45s(cpu) + Fri Aug 15 23:37:54 2014 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +Application 6769789 resources: utime ~10290s, stime ~840s, Rss ~493748, inblocks ~150583598, outblocks ~271404628 +cleanup process ... done