MultiWFN crashing while plotting NMR spectra

ossopmac · 2024-07-17 19:03:51

Hello there,

I got an error/crash white trying to plot a NMR spectra. But the question is that the system is almost the same: a citral molecule within a carbohydrate polymer, and the same molecule outside the polymer. When I calculated the NMR spectrum from the outside system, worked ok. But, when I tried to calculate the spectra from inside, the system crashed. I've tested in many systems (even with lots of RAM avaliable) but the error persists. Somebody had the same issue?

Thanks!

sobereva · 2024-07-18 13:10:32

Please upload your input file for Multiwfn (or send it to my E-mail), and show me all commands you inputted in Multiwfn, I will try to reproduce the issue.

ossopmac · 2024-07-18 18:15:50

Hello there,

The input file is this:

! b3lyp rijcosx def2-tzvpp nmr defgrid3 autoaux tightscf %maxcore 14000 * xyz 0 1 C 20.452000000000 19.392000000000 16.721000000000 C 19.659000000000 19.586000000000 15.419000000000 C 20.498000000000 20.619000000000 17.614000000000 C 18.183000000000 19.661000000000 15.717000000000 C 17.423000000000 20.772000000000 15.777000000000 C 19.473000000000 20.683000000000 18.714000000000 C 21.388000000000 21.598000000000 17.368000000000 C 15.971000000000 20.697000000000 16.166000000000 C 17.945000000000 22.149000000000 15.482000000000 C 21.519000000000 22.836000000000 18.165000000000 O 22.028000000000 23.845000000000 17.693000000000 H 21.486000000000 19.102000000000 16.485000000000 H 20.022000000000 18.544000000000 17.271000000000 H 20.015000000000 20.484000000000 14.902000000000 H 19.827000000000 18.742000000000 14.740000000000 H 17.711000000000 18.699000000000 15.918000000000 H 19.939000000000 20.469000000000 19.681000000000 H 18.993000000000 21.666000000000 18.755000000000 H 18.671000000000 19.956000000000 18.555000000000 H 15.781000000000 21.339000000000 17.034000000000 H 15.335000000000 21.030000000000 15.340000000000 H 15.667000000000 19.681000000000 16.439000000000 H 18.715000000000 22.437000000000 16.205000000000 H 18.362000000000 22.197000000000 14.470000000000 H 17.146000000000 22.897000000000 15.537000000000 H 22.091000000000 21.535000000000 16.540000000000 H 21.146000000000 22.805000000000 19.201000000000 C 20.140000000000 19.190000000000 11.530000000000 O 18.890000000000 19.720000000000 11.960000000000 C 16.120000000000 22.080000000000 12.030000000000 O 15.680000000000 22.960000000000 13.100000000000 C 23.910000000000 18.920000000000 14.440000000000 O 22.680000000000 18.830000000000 13.720000000000 C 15.190000000000 24.940000000000 15.540000000000 O 15.810000000000 24.400000000000 16.740000000000 C 24.490000000000 19.960000000000 19.240000000000 O 24.130000000000 19.550000000000 17.870000000000 C 17.110000000000 24.340000000000 20.000000000000 O 18.360000000000 23.650000000000 20.360000000000 C 21.390000000000 22.580000000000 21.840000000000 O 22.120000000000 21.710000000000 21.040000000000 C 15.950000000000 20.610000000000 12.450000000000 O 17.940000000000 21.430000000000 10.610000000000 C 20.410000000000 17.880000000000 12.270000000000 O 22.640000000000 19.660000000000 11.630000000000 C 14.130000000000 23.980000000000 15.040000000000 O 15.770000000000 25.280000000000 13.160000000000 C 23.930000000000 17.810000000000 15.500000000000 O 25.140000000000 20.290000000000 16.010000000000 C 16.050000000000 23.330000000000 19.440000000000 O 16.300000000000 26.000000000000 18.340000000000 C 23.390000000000 19.300000000000 20.130000000000 O 24.490000000000 21.830000000000 20.770000000000 C 20.040000000000 21.900000000000 22.150000000000 O 20.170000000000 24.600000000000 21.600000000000 C 17.910000000000 20.000000000000 10.990000000000 O 14.660000000000 20.180000000000 12.750000000000 C 22.790000000000 18.460000000000 12.360000000000 O 19.410000000000 16.930000000000 11.850000000000 C 17.620000000000 22.340000000000 11.720000000000 O 12.980000000000 24.100000000000 15.890000000000 C 21.270000000000 20.190000000000 11.750000000000 O 23.760000000000 16.530000000000 14.920000000000 C 15.030000000000 24.150000000000 12.730000000000 O 15.760000000000 22.350000000000 20.490000000000 C 25.260000000000 19.320000000000 17.020000000000 O 23.470000000000 17.810000000000 20.070000000000 C 16.240000000000 25.170000000000 14.450000000000 O 20.200000000000 20.890000000000 23.140000000000 C 23.990000000000 20.260000000000 15.210000000000 O 16.460000000000 18.250000000000 11.810000000000 C 15.330000000000 25.080000000000 17.920000000000 O 22.050000000000 16.140000000000 12.700000000000 C 23.410000000000 21.300000000000 21.570000000000 O 12.810000000000 23.190000000000 13.120000000000 C 18.850000000000 24.020000000000 21.650000000000 O 25.120000000000 16.850000000000 17.450000000000 C 17.460000000000 25.280000000000 18.860000000000 O 13.840000000000 23.190000000000 18.330000000000 C 24.350000000000 21.490000000000 19.370000000000 O 22.440000000000 19.230000000000 22.340000000000 C 21.130000000000 23.770000000000 21.040000000000 O 17.720000000000 22.210000000000 22.800000000000 C 16.520000000000 19.630000000000 11.430000000000 O 17.070000000000 24.050000000000 10.090000000000 C 21.810000000000 17.370000000000 12.000000000000 O 21.290000000000 21.120000000000 9.380000000000 C 13.770000000000 24.180000000000 13.570000000000 O 16.630000000000 27.600000000000 14.760000000000 C 25.100000000000 17.920000000000 16.460000000000 O 22.630000000000 22.030000000000 14.200000000000 C 14.810000000000 24.060000000000 18.910000000000 O 18.980000000000 27.120000000000 18.160000000000 C 23.480000000000 19.800000000000 21.570000000000 O 26.690000000000 21.750000000000 18.470000000000 C 19.000000000000 22.860000000000 22.570000000000 O 22.980000000000 25.020000000000 22.210000000000 C 17.940000000000 23.780000000000 11.220000000000 O 16.010000000000 27.020000000000 8.400000000000 C 21.190000000000 21.400000000000 10.800000000000 O 19.970000000000 21.200000000000 6.620000000000 C 17.250000000000 26.310000000000 14.840000000000 O 19.160000000000 30.420000000000 14.600000000000 C 23.930000000000 21.480000000000 14.330000000000 O 20.690000000000 24.110000000000 14.920000000000 C 18.440000000000 26.380000000000 19.280000000000 O 22.060000000000 28.880000000000 17.730000000000 C 25.350000000000 22.350000000000 18.470000000000 O 29.340000000000 21.700000000000 21.090000000000 C 22.460000000000 24.600000000000 20.950000000000 O 24.170000000000 26.360000000000 24.670000000000 C 17.090000000000 25.420000000000 9.650000000000 C 20.720000000000 22.190000000000 8.630000000000 C 17.610000000000 28.550000000000 15.220000000000 C 22.760000000000 23.430000000000 13.870000000000 C 20.220000000000 27.760000000000 18.530000000000 C 27.330000000000 22.000000000000 19.720000000000 C 24.330000000000 25.530000000000 22.210000000000 C 16.380000000000 25.610000000000 8.400000000000 C 20.920000000000 22.030000000000 7.170000000000 C 18.130000000000 29.580000000000 14.120000000000 C 21.280000000000 23.880000000000 13.670000000000 C 20.890000000000 28.290000000000 17.290000000000 C 28.810000000000 21.510000000000 19.780000000000 C 24.970000000000 25.690000000000 23.680000000000 C 17.310000000000 25.310000000000 7.220000000000 C 20.990000000000 23.430000000000 6.450000000000 C 18.700000000000 28.870000000000 12.880000000000 C 21.120000000000 25.150000000000 12.790000000000 C 21.210000000000 27.200000000000 16.220000000000 C 28.830000000000 20.000000000000 19.450000000000 C 25.380000000000 24.350000000000 24.290000000000 H 14.090000000000 20.920000000000 12.960000000000 H 18.620000000000 17.490000000000 11.900000000000 H 13.260000000000 23.610000000000 16.670000000000 H 22.910000000000 16.520000000000 14.470000000000 H 16.630000000000 22.120000000000 20.830000000000 H 23.200000000000 17.540000000000 19.190000000000 H 20.850000000000 20.290000000000 22.810000000000 H 15.520000000000 18.040000000000 11.790000000000 H 22.550000000000 15.740000000000 11.980000000000 H 11.980000000000 23.490000000000 13.490000000000 H 25.170000000000 16.020000000000 16.970000000000 H 13.440000000000 22.690000000000 19.040000000000 H 22.750000000000 18.320000000000 22.400000000000 H 17.850000000000 21.610000000000 23.550000000000 H 16.840000000000 27.510000000000 8.310000000000 H 20.330000000000 20.340000000000 6.810000000000 H 18.890000000000 30.750000000000 15.450000000000 H 20.500000000000 23.300000000000 15.400000000000 H 22.490000000000 29.440000000000 17.070000000000 H 29.790000000000 22.550000000000 21.110000000000 H 24.780000000000 26.480000000000 25.400000000000 H 20.120000000000 19.000000000000 10.440000000000 H 15.530000000000 22.290000000000 11.120000000000 H 24.750000000000 18.800000000000 13.710000000000 H 14.800000000000 25.970000000000 15.720000000000 H 25.510000000000 19.640000000000 19.560000000000 H 16.690000000000 24.900000000000 20.860000000000 H 21.930000000000 22.840000000000 22.770000000000 H 16.580000000000 20.510000000000 13.360000000000 H 20.300000000000 18.120000000000 13.340000000000 H 14.550000000000 22.970000000000 15.210000000000 H 23.030000000000 18.040000000000 16.110000000000 H 16.590000000000 22.750000000000 18.660000000000 H 22.380000000000 19.550000000000 19.760000000000 H 19.590000000000 21.440000000000 21.260000000000 H 18.150000000000 19.320000000000 10.150000000000 H 23.800000000000 18.080000000000 12.100000000000 H 18.300000000000 22.200000000000 12.590000000000 H 21.210000000000 20.630000000000 12.760000000000 H 14.800000000000 24.160000000000 11.650000000000 H 26.200000000000 19.350000000000 17.600000000000 H 16.970000000000 24.340000000000 14.320000000000 H 23.140000000000 20.280000000000 15.920000000000 H 14.380000000000 25.560000000000 17.610000000000 H 23.500000000000 21.580000000000 22.640000000000 H 18.260000000000 24.830000000000 22.110000000000 H 17.870000000000 24.680000000000 18.020000000000 H 23.320000000000 21.740000000000 19.030000000000 H 20.940000000000 23.530000000000 19.970000000000 H 15.870000000000 19.660000000000 10.530000000000 H 21.950000000000 17.080000000000 10.930000000000 H 13.330000000000 25.210000000000 13.520000000000 H 26.020000000000 17.850000000000 15.860000000000 H 14.340000000000 24.720000000000 19.680000000000 H 24.450000000000 19.440000000000 22.000000000000 H 19.270000000000 23.310000000000 23.550000000000 H 17.750000000000 24.560000000000 11.990000000000 H 19.000000000000 23.840000000000 10.900000000000 H 20.290000000000 22.040000000000 10.970000000000 H 22.070000000000 22.020000000000 11.070000000000 H 17.590000000000 26.040000000000 15.870000000000 H 18.080000000000 26.310000000000 14.110000000000 H 24.570000000000 22.220000000000 14.860000000000 H 24.220000000000 21.260000000000 13.280000000000 H 18.030000000000 27.100000000000 20.020000000000 H 19.180000000000 25.840000000000 19.890000000000 H 25.010000000000 22.290000000000 17.420000000000 H 25.450000000000 23.390000000000 18.870000000000 H 23.170000000000 24.090000000000 20.260000000000 H 22.210000000000 25.510000000000 20.360000000000 H 18.140000000000 25.770000000000 9.580000000000 H 16.680000000000 26.030000000000 10.490000000000 H 21.300000000000 23.080000000000 8.950000000000 H 19.670000000000 22.360000000000 8.980000000000 H 18.470000000000 28.050000000000 15.700000000000 H 17.100000000000 29.160000000000 15.990000000000 H 23.370000000000 23.630000000000 12.960000000000 H 23.300000000000 24.130000000000 14.550000000000 H 20.860000000000 26.970000000000 18.960000000000 H 19.950000000000 28.590000000000 19.210000000000 H 26.770000000000 21.560000000000 20.580000000000 H 27.270000000000 23.110000000000 19.790000000000 H 24.220000000000 26.540000000000 21.780000000000 H 24.940000000000 24.750000000000 21.720000000000 H 15.480000000000 24.980000000000 8.310000000000 H 21.910000000000 21.580000000000 6.960000000000 H 17.340000000000 30.300000000000 13.810000000000 H 20.830000000000 23.020000000000 13.120000000000 H 20.220000000000 29.040000000000 16.810000000000 H 29.420000000000 21.900000000000 18.940000000000 H 25.910000000000 26.280000000000 23.540000000000 H 17.520000000000 24.230000000000 7.140000000000 H 18.270000000000 25.870000000000 7.190000000000 H 16.710000000000 25.460000000000 6.290000000000 H 20.060000000000 23.960000000000 6.770000000000 H 21.070000000000 23.320000000000 5.350000000000 H 21.890000000000 23.980000000000 6.800000000000 H 18.010000000000 28.260000000000 12.260000000000 H 19.480000000000 28.130000000000 13.150000000000 H 19.210000000000 29.650000000000 12.270000000000 H 20.050000000000 25.140000000000 12.500000000000 H 21.650000000000 25.060000000000 11.830000000000 H 21.430000000000 26.080000000000 13.310000000000 H 21.630000000000 27.580000000000 15.270000000000 H 20.270000000000 26.660000000000 15.940000000000 H 21.860000000000 26.440000000000 16.700000000000 H 29.890000000000 19.680000000000 19.400000000000 H 28.430000000000 19.800000000000 18.430000000000 H 28.310000000000 19.300000000000 20.150000000000 H 24.470000000000 23.710000000000 24.440000000000 H 25.920000000000 24.550000000000 25.250000000000 H 26.090000000000 23.750000000000 23.690000000000 * %eprnmr NMRSpectrum true NMRSpecFreq 400.00 NMRREF[1] 2.49 NMRCoal 1.0 NMRREF[6] 39.52 Nuclei = All H { shift } Nuclei = All C { shift } end

If you want to check the .out file, please let me know. Thanks!

sobereva · 2024-07-19 11:56:20

Please provide .out file. Your keywords look normal.

ossopmac · 2024-07-22 18:23:21

sobereva wrote:

Please provide .out file. Your keywords look normal.

The .out file is attached in this post.

***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.4 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines Shared memory : Shared parallel matrices Warning: The global flag for chemical shieldings has been found but shieldings for certain elements have also been explicitly requested in the EPRNMR block ==>> only the requested shieldings will be calculated ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = .\i_complexo_int.inp | 1> # rmn walter - complexo interno | 2> | 3> ! b3lyp rijcosx def2-tzvpp nmr defgrid3 autoaux tightscf | 4> | 5> %maxcore 14000 | 6> | 7> * xyz 0 1 | 8> C 20.452000000000 19.392000000000 16.721000000000 | 9> C 19.659000000000 19.586000000000 15.419000000000 | 10> C 20.498000000000 20.619000000000 17.614000000000 | 11> C 18.183000000000 19.661000000000 15.717000000000 | 12> C 17.423000000000 20.772000000000 15.777000000000 | 13> C 19.473000000000 20.683000000000 18.714000000000 | 14> C 21.388000000000 21.598000000000 17.368000000000 | 15> C 15.971000000000 20.697000000000 16.166000000000 | 16> C 17.945000000000 22.149000000000 15.482000000000 | 17> C 21.519000000000 22.836000000000 18.165000000000 | 18> O 22.028000000000 23.845000000000 17.693000000000 | 19> H 21.486000000000 19.102000000000 16.485000000000 | 20> H 20.022000000000 18.544000000000 17.271000000000 | 21> H 20.015000000000 20.484000000000 14.902000000000 | 22> H 19.827000000000 18.742000000000 14.740000000000 | 23> H 17.711000000000 18.699000000000 15.918000000000 | 24> H 19.939000000000 20.469000000000 19.681000000000 | 25> H 18.993000000000 21.666000000000 18.755000000000 | 26> H 18.671000000000 19.956000000000 18.555000000000 | 27> H 15.781000000000 21.339000000000 17.034000000000 | 28> H 15.335000000000 21.030000000000 15.340000000000 | 29> H 15.667000000000 19.681000000000 16.439000000000 | 30> H 18.715000000000 22.437000000000 16.205000000000 | 31> H 18.362000000000 22.197000000000 14.470000000000 | 32> H 17.146000000000 22.897000000000 15.537000000000 | 33> H 22.091000000000 21.535000000000 16.540000000000 | 34> H 21.146000000000 22.805000000000 19.201000000000 | 35> C 20.140000000000 19.190000000000 11.530000000000 | 36> O 18.890000000000 19.720000000000 11.960000000000 | 37> C 16.120000000000 22.080000000000 12.030000000000 | 38> O 15.680000000000 22.960000000000 13.100000000000 | 39> C 23.910000000000 18.920000000000 14.440000000000 | 40> O 22.680000000000 18.830000000000 13.720000000000 | 41> C 15.190000000000 24.940000000000 15.540000000000 | 42> O 15.810000000000 24.400000000000 16.740000000000 | 43> C 24.490000000000 19.960000000000 19.240000000000 | 44> O 24.130000000000 19.550000000000 17.870000000000 | 45> C 17.110000000000 24.340000000000 20.000000000000 | 46> O 18.360000000000 23.650000000000 20.360000000000 | 47> C 21.390000000000 22.580000000000 21.840000000000 | 48> O 22.120000000000 21.710000000000 21.040000000000 | 49> C 15.950000000000 20.610000000000 12.450000000000 | 50> O 17.940000000000 21.430000000000 10.610000000000 | 51> C 20.410000000000 17.880000000000 12.270000000000 | 52> O 22.640000000000 19.660000000000 11.630000000000 | 53> C 14.130000000000 23.980000000000 15.040000000000 | 54> O 15.770000000000 25.280000000000 13.160000000000 | 55> C 23.930000000000 17.810000000000 15.500000000000 | 56> O 25.140000000000 20.290000000000 16.010000000000 | 57> C 16.050000000000 23.330000000000 19.440000000000 | 58> O 16.300000000000 26.000000000000 18.340000000000 | 59> C 23.390000000000 19.300000000000 20.130000000000 | 60> O 24.490000000000 21.830000000000 20.770000000000 | 61> C 20.040000000000 21.900000000000 22.150000000000 | 62> O 20.170000000000 24.600000000000 21.600000000000 | 63> C 17.910000000000 20.000000000000 10.990000000000 | 64> O 14.660000000000 20.180000000000 12.750000000000 | 65> C 22.790000000000 18.460000000000 12.360000000000 | 66> O 19.410000000000 16.930000000000 11.850000000000 | 67> C 17.620000000000 22.340000000000 11.720000000000 | 68> O 12.980000000000 24.100000000000 15.890000000000 | 69> C 21.270000000000 20.190000000000 11.750000000000 | 70> O 23.760000000000 16.530000000000 14.920000000000 | 71> C 15.030000000000 24.150000000000 12.730000000000 | 72> O 15.760000000000 22.350000000000 20.490000000000 | 73> C 25.260000000000 19.320000000000 17.020000000000 | 74> O 23.470000000000 17.810000000000 20.070000000000 | 75> C 16.240000000000 25.170000000000 14.450000000000 | 76> O 20.200000000000 20.890000000000 23.140000000000 | 77> C 23.990000000000 20.260000000000 15.210000000000 | 78> O 16.460000000000 18.250000000000 11.810000000000 | 79> C 15.330000000000 25.080000000000 17.920000000000 | 80> O 22.050000000000 16.140000000000 12.700000000000 | 81> C 23.410000000000 21.300000000000 21.570000000000 | 82> O 12.810000000000 23.190000000000 13.120000000000 | 83> C 18.850000000000 24.020000000000 21.650000000000 | 84> O 25.120000000000 16.850000000000 17.450000000000 | 85> C 17.460000000000 25.280000000000 18.860000000000 | 86> O 13.840000000000 23.190000000000 18.330000000000 | 87> C 24.350000000000 21.490000000000 19.370000000000 | 88> O 22.440000000000 19.230000000000 22.340000000000 | 89> C 21.130000000000 23.770000000000 21.040000000000 | 90> O 17.720000000000 22.210000000000 22.800000000000 | 91> C 16.520000000000 19.630000000000 11.430000000000 | 92> O 17.070000000000 24.050000000000 10.090000000000 | 93> C 21.810000000000 17.370000000000 12.000000000000 | 94> O 21.290000000000 21.120000000000 9.380000000000 | 95> C 13.770000000000 24.180000000000 13.570000000000 | 96> O 16.630000000000 27.600000000000 14.760000000000 | 97> C 25.100000000000 17.920000000000 16.460000000000 | 98> O 22.630000000000 22.030000000000 14.200000000000 | 99> C 14.810000000000 24.060000000000 18.910000000000 |100> O 18.980000000000 27.120000000000 18.160000000000 |101> C 23.480000000000 19.800000000000 21.570000000000 |102> O 26.690000000000 21.750000000000 18.470000000000 |103> C 19.000000000000 22.860000000000 22.570000000000 |104> O 22.980000000000 25.020000000000 22.210000000000 |105> C 17.940000000000 23.780000000000 11.220000000000 |106> O 16.010000000000 27.020000000000 8.400000000000 |107> C 21.190000000000 21.400000000000 10.800000000000 |108> O 19.970000000000 21.200000000000 6.620000000000 |109> C 17.250000000000 26.310000000000 14.840000000000 |110> O 19.160000000000 30.420000000000 14.600000000000 |111> C 23.930000000000 21.480000000000 14.330000000000 |112> O 20.690000000000 24.110000000000 14.920000000000 |113> C 18.440000000000 26.380000000000 19.280000000000 |114> O 22.060000000000 28.880000000000 17.730000000000 |115> C 25.350000000000 22.350000000000 18.470000000000 |116> O 29.340000000000 21.700000000000 21.090000000000 |117> C 22.460000000000 24.600000000000 20.950000000000 |118> O 24.170000000000 26.360000000000 24.670000000000 |119> C 17.090000000000 25.420000000000 9.650000000000 |120> C 20.720000000000 22.190000000000 8.630000000000 |121> C 17.610000000000 28.550000000000 15.220000000000 |122> C 22.760000000000 23.430000000000 13.870000000000 |123> C 20.220000000000 27.760000000000 18.530000000000 |124> C 27.330000000000 22.000000000000 19.720000000000 |125> C 24.330000000000 25.530000000000 22.210000000000 |126> C 16.380000000000 25.610000000000 8.400000000000 |127> C 20.920000000000 22.030000000000 7.170000000000 |128> C 18.130000000000 29.580000000000 14.120000000000 |129> C 21.280000000000 23.880000000000 13.670000000000 |130> C 20.890000000000 28.290000000000 17.290000000000 |131> C 28.810000000000 21.510000000000 19.780000000000 |132> C 24.970000000000 25.690000000000 23.680000000000 |133> C 17.310000000000 25.310000000000 7.220000000000 |134> C 20.990000000000 23.430000000000 6.450000000000 |135> C 18.700000000000 28.870000000000 12.880000000000 |136> C 21.120000000000 25.150000000000 12.790000000000 |137> C 21.210000000000 27.200000000000 16.220000000000 |138> C 28.830000000000 20.000000000000 19.450000000000 |139> C 25.380000000000 24.350000000000 24.290000000000 |140> H 14.090000000000 20.920000000000 12.960000000000 |141> H 18.620000000000 17.490000000000 11.900000000000 |142> H 13.260000000000 23.610000000000 16.670000000000 |143> H 22.910000000000 16.520000000000 14.470000000000 |144> H 16.630000000000 22.120000000000 20.830000000000 |145> H 23.200000000000 17.540000000000 19.190000000000 |146> H 20.850000000000 20.290000000000 22.810000000000 |147> H 15.520000000000 18.040000000000 11.790000000000 |148> H 22.550000000000 15.740000000000 11.980000000000 |149> H 11.980000000000 23.490000000000 13.490000000000 |150> H 25.170000000000 16.020000000000 16.970000000000 |151> H 13.440000000000 22.690000000000 19.040000000000 |152> H 22.750000000000 18.320000000000 22.400000000000 |153> H 17.850000000000 21.610000000000 23.550000000000 |154> H 16.840000000000 27.510000000000 8.310000000000 |155> H 20.330000000000 20.340000000000 6.810000000000 |156> H 18.890000000000 30.750000000000 15.450000000000 |157> H 20.500000000000 23.300000000000 15.400000000000 |158> H 22.490000000000 29.440000000000 17.070000000000 |159> H 29.790000000000 22.550000000000 21.110000000000 |160> H 24.780000000000 26.480000000000 25.400000000000 |161> H 20.120000000000 19.000000000000 10.440000000000 |162> H 15.530000000000 22.290000000000 11.120000000000 |163> H 24.750000000000 18.800000000000 13.710000000000 |164> H 14.800000000000 25.970000000000 15.720000000000 |165> H 25.510000000000 19.640000000000 19.560000000000 |166> H 16.690000000000 24.900000000000 20.860000000000 |167> H 21.930000000000 22.840000000000 22.770000000000 |168> H 16.580000000000 20.510000000000 13.360000000000 |169> H 20.300000000000 18.120000000000 13.340000000000 |170> H 14.550000000000 22.970000000000 15.210000000000 |171> H 23.030000000000 18.040000000000 16.110000000000 |172> H 16.590000000000 22.750000000000 18.660000000000 |173> H 22.380000000000 19.550000000000 19.760000000000 |174> H 19.590000000000 21.440000000000 21.260000000000 |175> H 18.150000000000 19.320000000000 10.150000000000 |176> H 23.800000000000 18.080000000000 12.100000000000 |177> H 18.300000000000 22.200000000000 12.590000000000 |178> H 21.210000000000 20.630000000000 12.760000000000 |179> H 14.800000000000 24.160000000000 11.650000000000 |180> H 26.200000000000 19.350000000000 17.600000000000 |181> H 16.970000000000 24.340000000000 14.320000000000 |182> H 23.140000000000 20.280000000000 15.920000000000 |183> H 14.380000000000 25.560000000000 17.610000000000 |184> H 23.500000000000 21.580000000000 22.640000000000 |185> H 18.260000000000 24.830000000000 22.110000000000 |186> H 17.870000000000 24.680000000000 18.020000000000 |187> H 23.320000000000 21.740000000000 19.030000000000 |188> H 20.940000000000 23.530000000000 19.970000000000 |189> H 15.870000000000 19.660000000000 10.530000000000 |190> H 21.950000000000 17.080000000000 10.930000000000 |191> H 13.330000000000 25.210000000000 13.520000000000 |192> H 26.020000000000 17.850000000000 15.860000000000 |193> H 14.340000000000 24.720000000000 19.680000000000 |194> H 24.450000000000 19.440000000000 22.000000000000 |195> H 19.270000000000 23.310000000000 23.550000000000 |196> H 17.750000000000 24.560000000000 11.990000000000 |197> H 19.000000000000 23.840000000000 10.900000000000 |198> H 20.290000000000 22.040000000000 10.970000000000 |199> H 22.070000000000 22.020000000000 11.070000000000 |200> H 17.590000000000 26.040000000000 15.870000000000 |201> H 18.080000000000 26.310000000000 14.110000000000 |202> H 24.570000000000 22.220000000000 14.860000000000 |203> H 24.220000000000 21.260000000000 13.280000000000 |204> H 18.030000000000 27.100000000000 20.020000000000 |205> H 19.180000000000 25.840000000000 19.890000000000 |206> H 25.010000000000 22.290000000000 17.420000000000 |207> H 25.450000000000 23.390000000000 18.870000000000 |208> H 23.170000000000 24.090000000000 20.260000000000 |209> H 22.210000000000 25.510000000000 20.360000000000 |210> H 18.140000000000 25.770000000000 9.580000000000 |211> H 16.680000000000 26.030000000000 10.490000000000 |212> H 21.300000000000 23.080000000000 8.950000000000 |213> H 19.670000000000 22.360000000000 8.980000000000 |214> H 18.470000000000 28.050000000000 15.700000000000 |215> H 17.100000000000 29.160000000000 15.990000000000 |216> H 23.370000000000 23.630000000000 12.960000000000 |217> H 23.300000000000 24.130000000000 14.550000000000 |218> H 20.860000000000 26.970000000000 18.960000000000 |219> H 19.950000000000 28.590000000000 19.210000000000 |220> H 26.770000000000 21.560000000000 20.580000000000 |221> H 27.270000000000 23.110000000000 19.790000000000 |222> H 24.220000000000 26.540000000000 21.780000000000 |223> H 24.940000000000 24.750000000000 21.720000000000 |224> H 15.480000000000 24.980000000000 8.310000000000 |225> H 21.910000000000 21.580000000000 6.960000000000 |226> H 17.340000000000 30.300000000000 13.810000000000 |227> H 20.830000000000 23.020000000000 13.120000000000 |228> H 20.220000000000 29.040000000000 16.810000000000 |229> H 29.420000000000 21.900000000000 18.940000000000 |230> H 25.910000000000 26.280000000000 23.540000000000 |231> H 17.520000000000 24.230000000000 7.140000000000 |232> H 18.270000000000 25.870000000000 7.190000000000 |233> H 16.710000000000 25.460000000000 6.290000000000 |234> H 20.060000000000 23.960000000000 6.770000000000 |235> H 21.070000000000 23.320000000000 5.350000000000 |236> H 21.890000000000 23.980000000000 6.800000000000 |237> H 18.010000000000 28.260000000000 12.260000000000 |238> H 19.480000000000 28.130000000000 13.150000000000 |239> H 19.210000000000 29.650000000000 12.270000000000 |240> H 20.050000000000 25.140000000000 12.500000000000 |241> H 21.650000000000 25.060000000000 11.830000000000 |242> H 21.430000000000 26.080000000000 13.310000000000 |243> H 21.630000000000 27.580000000000 15.270000000000 |244> H 20.270000000000 26.660000000000 15.940000000000 |245> H 21.860000000000 26.440000000000 16.700000000000 |246> H 29.890000000000 19.680000000000 19.400000000000 |247> H 28.430000000000 19.800000000000 18.430000000000 |248> H 28.310000000000 19.300000000000 20.150000000000 |249> H 24.470000000000 23.710000000000 24.440000000000 |250> H 25.920000000000 24.550000000000 25.250000000000 |251> H 26.090000000000 23.750000000000 23.690000000000 |252> * |253> |254> %eprnmr |255> NMRSpectrum true |256> NMRSpecFreq 400.00 |257> NMRREF[1] 2.49 |258> NMRCoal 1.0 |259> NMRREF[6] 39.52 |260> Nuclei = All H { shift } |261> Nuclei = All C { shift } |262> endd ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 20.452000 19.392000 16.721000 C 19.659000 19.586000 15.419000 C 20.498000 20.619000 17.614000 C 18.183000 19.661000 15.717000 C 17.423000 20.772000 15.777000 C 19.473000 20.683000 18.714000 C 21.388000 21.598000 17.368000 C 15.971000 20.697000 16.166000 C 17.945000 22.149000 15.482000 C 21.519000 22.836000 18.165000 O 22.028000 23.845000 17.693000 H 21.486000 19.102000 16.485000 H 20.022000 18.544000 17.271000 H 20.015000 20.484000 14.902000 H 19.827000 18.742000 14.740000 H 17.711000 18.699000 15.918000 H 19.939000 20.469000 19.681000 H 18.993000 21.666000 18.755000 H 18.671000 19.956000 18.555000 H 15.781000 21.339000 17.034000 H 15.335000 21.030000 15.340000 H 15.667000 19.681000 16.439000 H 18.715000 22.437000 16.205000 H 18.362000 22.197000 14.470000 H 17.146000 22.897000 15.537000 H 22.091000 21.535000 16.540000 H 21.146000 22.805000 19.201000 C 20.140000 19.190000 11.530000 O 18.890000 19.720000 11.960000 C 16.120000 22.080000 12.030000 O 15.680000 22.960000 13.100000 C 23.910000 18.920000 14.440000 O 22.680000 18.830000 13.720000 C 15.190000 24.940000 15.540000 O 15.810000 24.400000 16.740000 C 24.490000 19.960000 19.240000 O 24.130000 19.550000 17.870000 C 17.110000 24.340000 20.000000 O 18.360000 23.650000 20.360000 C 21.390000 22.580000 21.840000 O 22.120000 21.710000 21.040000 C 15.950000 20.610000 12.450000 O 17.940000 21.430000 10.610000 C 20.410000 17.880000 12.270000 O 22.640000 19.660000 11.630000 C 14.130000 23.980000 15.040000 O 15.770000 25.280000 13.160000 C 23.930000 17.810000 15.500000 O 25.140000 20.290000 16.010000 C 16.050000 23.330000 19.440000 O 16.300000 26.000000 18.340000 C 23.390000 19.300000 20.130000 O 24.490000 21.830000 20.770000 C 20.040000 21.900000 22.150000 O 20.170000 24.600000 21.600000 C 17.910000 20.000000 10.990000 O 14.660000 20.180000 12.750000 C 22.790000 18.460000 12.360000 O 19.410000 16.930000 11.850000 C 17.620000 22.340000 11.720000 O 12.980000 24.100000 15.890000 C 21.270000 20.190000 11.750000 O 23.760000 16.530000 14.920000 C 15.030000 24.150000 12.730000 O 15.760000 22.350000 20.490000 C 25.260000 19.320000 17.020000 O 23.470000 17.810000 20.070000 C 16.240000 25.170000 14.450000 O 20.200000 20.890000 23.140000 C 23.990000 20.260000 15.210000 O 16.460000 18.250000 11.810000 C 15.330000 25.080000 17.920000 O 22.050000 16.140000 12.700000 C 23.410000 21.300000 21.570000 O 12.810000 23.190000 13.120000 C 18.850000 24.020000 21.650000 O 25.120000 16.850000 17.450000 C 17.460000 25.280000 18.860000 O 13.840000 23.190000 18.330000 C 24.350000 21.490000 19.370000 O 22.440000 19.230000 22.340000 C 21.130000 23.770000 21.040000 O 17.720000 22.210000 22.800000 C 16.520000 19.630000 11.430000 O 17.070000 24.050000 10.090000 C 21.810000 17.370000 12.000000 O 21.290000 21.120000 9.380000 C 13.770000 24.180000 13.570000 O 16.630000 27.600000 14.760000 C 25.100000 17.920000 16.460000 O 22.630000 22.030000 14.200000 C 14.810000 24.060000 18.910000 O 18.980000 27.120000 18.160000 C 23.480000 19.800000 21.570000 O 26.690000 21.750000 18.470000 C 19.000000 22.860000 22.570000 O 22.980000 25.020000 22.210000 C 17.940000 23.780000 11.220000 O 16.010000 27.020000 8.400000 C 21.190000 21.400000 10.800000 O 19.970000 21.200000 6.620000 C 17.250000 26.310000 14.840000 O 19.160000 30.420000 14.600000 C 23.930000 21.480000 14.330000 O 20.690000 24.110000 14.920000 C 18.440000 26.380000 19.280000 O 22.060000 28.880000 17.730000 C 25.350000 22.350000 18.470000 O 29.340000 21.700000 21.090000 C 22.460000 24.600000 20.950000 O 24.170000 26.360000 24.670000 C 17.090000 25.420000 9.650000 C 20.720000 22.190000 8.630000 C 17.610000 28.550000 15.220000 C 22.760000 23.430000 13.870000 C 20.220000 27.760000 18.530000 C 27.330000 22.000000 19.720000 C 24.330000 25.530000 22.210000 C 16.380000 25.610000 8.400000 C 20.920000 22.030000 7.170000 C 18.130000 29.580000 14.120000 C 21.280000 23.880000 13.670000 C 20.890000 28.290000 17.290000 C 28.810000 21.510000 19.780000 C 24.970000 25.690000 23.680000 C 17.310000 25.310000 7.220000 C 20.990000 23.430000 6.450000 C 18.700000 28.870000 12.880000 C 21.120000 25.150000 12.790000 C 21.210000 27.200000 16.220000 C 28.830000 20.000000 19.450000 C 25.380000 24.350000 24.290000 H 14.090000 20.920000 12.960000 H 18.620000 17.490000 11.900000 H 13.260000 23.610000 16.670000 H 22.910000 16.520000 14.470000 H 16.630000 22.120000 20.830000 H 23.200000 17.540000 19.190000 H 20.850000 20.290000 22.810000 H 15.520000 18.040000 11.790000 H 22.550000 15.740000 11.980000 H 11.980000 23.490000 13.490000 H 25.170000 16.020000 16.970000 H 13.440000 22.690000 19.040000 H 22.750000 18.320000 22.400000 H 17.850000 21.610000 23.550000 H 16.840000 27.510000 8.310000 H 20.330000 20.340000 6.810000 H 18.890000 30.750000 15.450000 H 20.500000 23.300000 15.400000 H 22.490000 29.440000 17.070000 H 29.790000 22.550000 21.110000 H 24.780000 26.480000 25.400000 H 20.120000 19.000000 10.440000 H 15.530000 22.290000 11.120000 H 24.750000 18.800000 13.710000 H 14.800000 25.970000 15.720000 H 25.510000 19.640000 19.560000 H 16.690000 24.900000 20.860000 H 21.930000 22.840000 22.770000 H 16.580000 20.510000 13.360000 H 20.300000 18.120000 13.340000 H 14.550000 22.970000 15.210000 H 23.030000 18.040000 16.110000 H 16.590000 22.750000 18.660000 H 22.380000 19.550000 19.760000 H 19.590000 21.440000 21.260000 H 18.150000 19.320000 10.150000 H 23.800000 18.080000 12.100000 H 18.300000 22.200000 12.590000 H 21.210000 20.630000 12.760000 H 14.800000 24.160000 11.650000 H 26.200000 19.350000 17.600000 H 16.970000 24.340000 14.320000 H 23.140000 20.280000 15.920000 H 14.380000 25.560000 17.610000 H 23.500000 21.580000 22.640000 H 18.260000 24.830000 22.110000 H 17.870000 24.680000 18.020000 H 23.320000 21.740000 19.030000 H 20.940000 23.530000 19.970000 H 15.870000 19.660000 10.530000 H 21.950000 17.080000 10.930000 H 13.330000 25.210000 13.520000 H 26.020000 17.850000 15.860000 H 14.340000 24.720000 19.680000 H 24.450000 19.440000 22.000000 H 19.270000 23.310000 23.550000 H 17.750000 24.560000 11.990000 H 19.000000 23.840000 10.900000 H 20.290000 22.040000 10.970000 H 22.070000 22.020000 11.070000 H 17.590000 26.040000 15.870000 H 18.080000 26.310000 14.110000 H 24.570000 22.220000 14.860000 H 24.220000 21.260000 13.280000 H 18.030000 27.100000 20.020000 H 19.180000 25.840000 19.890000 H 25.010000 22.290000 17.420000 H 25.450000 23.390000 18.870000 H 23.170000 24.090000 20.260000 H 22.210000 25.510000 20.360000 H 18.140000 25.770000 9.580000 H 16.680000 26.030000 10.490000 H 21.300000 23.080000 8.950000 H 19.670000 22.360000 8.980000 H 18.470000 28.050000 15.700000 H 17.100000 29.160000 15.990000 H 23.370000 23.630000 12.960000 H 23.300000 24.130000 14.550000 H 20.860000 26.970000 18.960000 H 19.950000 28.590000 19.210000 H 26.770000 21.560000 20.580000 H 27.270000 23.110000 19.790000 H 24.220000 26.540000 21.780000 H 24.940000 24.750000 21.720000 H 15.480000 24.980000 8.310000 H 21.910000 21.580000 6.960000 H 17.340000 30.300000 13.810000 H 20.830000 23.020000 13.120000 H 20.220000 29.040000 16.810000 H 29.420000 21.900000 18.940000 H 25.910000 26.280000 23.540000 H 17.520000 24.230000 7.140000 H 18.270000 25.870000 7.190000 H 16.710000 25.460000 6.290000 H 20.060000 23.960000 6.770000 H 21.070000 23.320000 5.350000 H 21.890000 23.980000 6.800000 H 18.010000 28.260000 12.260000 H 19.480000 28.130000 13.150000 H 19.210000 29.650000 12.270000 H 20.050000 25.140000 12.500000 H 21.650000 25.060000 11.830000 H 21.430000 26.080000 13.310000 H 21.630000 27.580000 15.270000 H 20.270000 26.660000 15.940000 H 21.860000 26.440000 16.700000 H 29.890000 19.680000 19.400000 H 28.430000 19.800000 18.430000 H 28.310000 19.300000 20.150000 H 24.470000 23.710000 24.440000 H 25.920000 24.550000 25.250000 H 26.090000 23.750000 23.690000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 38.648679 36.645569 31.598111 1 C 6.0000 0 12.011 37.150126 37.012176 29.137687 2 C 6.0000 0 12.011 38.735606 38.964263 33.285636 3 C 6.0000 0 12.011 34.360890 37.153906 29.700826 4 C 6.0000 0 12.011 32.924698 39.253391 29.814209 5 C 6.0000 0 12.011 36.798637 39.085206 35.364335 6 C 6.0000 0 12.011 40.417463 40.814305 32.820763 7 C 6.0000 0 12.011 30.180816 39.111662 30.549313 8 C 6.0000 0 12.011 33.911135 41.855544 29.256740 9 C 6.0000 0 12.011 40.665017 43.153786 34.326875 10 O 8.0000 0 15.999 41.626887 45.060520 33.434924 11 H 1.0000 0 1.008 40.602656 36.097549 31.152135 12 H 1.0000 0 1.008 37.836097 35.043081 32.637460 13 H 1.0000 0 1.008 37.822869 38.709150 28.160699 14 H 1.0000 0 1.008 37.467600 35.417247 27.854563 15 H 1.0000 0 1.008 33.468940 35.335989 30.080661 16 H 1.0000 0 1.008 37.679249 38.680804 37.191700 17 H 1.0000 0 1.008 35.891568 40.942806 35.441814 18 H 1.0000 0 1.008 35.283077 37.711375 35.063868 19 H 1.0000 0 1.008 29.821768 40.324866 32.189595 20 H 1.0000 0 1.008 28.978950 39.740941 28.988399 21 H 1.0000 0 1.008 29.606339 37.191700 31.065208 22 H 1.0000 0 1.008 35.366225 42.399785 30.623012 23 H 1.0000 0 1.008 34.699151 41.946251 27.344337 24 H 1.0000 0 1.008 32.401244 43.269059 29.360675 25 H 1.0000 0 1.008 41.745940 40.695252 31.256070 26 H 1.0000 0 1.008 39.960149 43.095204 36.284631 27 C 6.0000 0 12.011 38.059084 36.263845 21.788542 28 O 8.0000 0 15.999 35.696927 37.265399 22.601125 29 C 6.0000 0 12.011 30.462385 41.725153 22.733405 30 O 8.0000 0 15.999 29.630906 43.388112 24.755412 31 C 6.0000 0 12.011 45.183352 35.753618 27.287645 32 O 8.0000 0 15.999 42.858989 35.583543 25.927043 33 C 6.0000 0 12.011 28.704940 47.129770 29.366344 34 O 8.0000 0 15.999 29.876570 46.109318 31.634015 35 C 6.0000 0 12.011 46.279393 37.718934 36.358331 36 O 8.0000 0 15.999 45.599092 36.944146 33.769406 37 C 6.0000 0 12.011 32.333214 45.995934 37.794523 38 O 8.0000 0 15.999 34.695372 44.692023 38.474824 39 C 6.0000 0 12.011 40.421242 42.670016 41.271619 40 O 8.0000 0 15.999 41.800742 41.025954 39.759838 41 C 6.0000 0 12.011 30.141132 38.947256 23.527090 42 O 8.0000 0 15.999 33.901687 40.496831 20.049994 43 C 6.0000 0 12.011 38.569310 33.788303 23.186940 44 O 8.0000 0 15.999 42.783400 37.152016 21.977515 45 C 6.0000 0 12.011 26.701830 45.315633 28.421481 46 O 8.0000 0 15.999 29.800981 47.772277 24.868796 47 C 6.0000 0 12.011 45.221146 33.656022 29.290755 48 O 8.0000 0 15.999 47.507715 38.342543 30.254515 49 C 6.0000 0 12.011 30.330104 44.087311 36.736276 50 O 8.0000 0 15.999 30.802536 49.132879 34.657577 51 C 6.0000 0 12.011 44.200694 36.471714 38.040187 52 O 8.0000 0 15.999 46.279393 41.252722 39.249612 53 C 6.0000 0 12.011 37.870112 41.385002 41.857434 54 O 8.0000 0 15.999 38.115776 46.487263 40.818084 55 C 6.0000 0 12.011 33.844995 37.794523 20.768090 56 O 8.0000 0 15.999 27.703385 38.134673 24.094008 57 C 6.0000 0 12.011 43.066859 34.884344 23.357015 58 O 8.0000 0 15.999 36.679584 31.993063 22.393255 59 C 6.0000 0 12.011 33.296974 42.216482 22.147590 60 O 8.0000 0 15.999 24.528645 45.542400 30.027748 61 C 6.0000 0 12.011 40.194475 38.153571 22.204282 62 O 8.0000 0 15.999 44.899893 31.237173 28.194714 63 C 6.0000 0 12.011 28.402584 45.636886 24.056214 64 O 8.0000 0 15.999 29.782084 42.235379 38.720488 65 C 6.0000 0 12.011 47.734482 36.509509 32.163139 66 O 8.0000 0 15.999 44.351872 33.656022 37.926804 67 C 6.0000 0 12.011 30.689152 47.564407 27.306543 68 O 8.0000 0 15.999 38.172468 39.476379 43.728263 69 C 6.0000 0 12.011 45.334530 38.285851 28.742734 70 O 8.0000 0 15.999 31.104892 34.487502 22.317666 71 C 6.0000 0 12.011 28.969502 47.394331 33.863892 72 O 8.0000 0 15.999 41.668461 30.500180 23.999522 73 C 6.0000 0 12.011 44.238489 40.251167 40.761393 74 O 8.0000 0 15.999 24.207392 43.822749 24.793207 75 C 6.0000 0 12.011 35.621338 45.391222 40.912571 76 O 8.0000 0 15.999 47.469920 31.841885 32.975721 77 C 6.0000 0 12.011 32.994618 47.772277 35.640235 78 O 8.0000 0 15.999 26.153810 43.822749 34.638680 79 C 6.0000 0 12.011 46.014831 40.610215 36.603995 80 O 8.0000 0 15.999 42.405454 36.339434 42.216482 81 C 6.0000 0 12.011 39.929913 44.918790 39.759838 82 O 8.0000 0 15.999 33.485947 41.970817 43.085756 83 C 6.0000 0 12.011 31.218276 37.095324 21.599570 84 O 8.0000 0 15.999 32.257625 45.447914 19.067337 85 C 6.0000 0 12.011 41.214927 32.824543 22.676714 86 O 8.0000 0 15.999 40.232269 39.911016 17.725631 87 C 6.0000 0 12.011 26.021529 45.693578 25.643584 88 O 8.0000 0 15.999 31.426146 52.156441 27.892358 89 C 6.0000 0 12.011 47.432126 33.863892 31.104892 90 O 8.0000 0 15.999 42.764502 41.630667 26.834111 91 C 6.0000 0 12.011 27.986844 45.466811 35.734721 92 O 8.0000 0 15.999 35.867002 51.249373 34.317427 93 C 6.0000 0 12.011 44.370770 37.416577 40.761393 94 O 8.0000 0 15.999 50.436791 41.101543 34.903242 95 C 6.0000 0 12.011 35.904797 43.199139 42.651119 96 O 8.0000 0 15.999 43.425907 47.280948 41.970817 97 C 6.0000 0 12.011 33.901687 44.937687 21.202727 98 O 8.0000 0 15.999 30.254515 51.060400 15.873700 99 C 6.0000 0 12.011 40.043297 40.440139 20.409042 100 O 8.0000 0 15.999 37.737831 40.062194 12.509987 101 C 6.0000 0 12.011 32.597776 49.718695 28.043536 102 O 8.0000 0 15.999 36.207153 57.485469 27.590002 103 C 6.0000 0 12.011 45.221146 40.591317 27.079775 104 O 8.0000 0 15.999 39.098434 45.561297 28.194714 105 C 6.0000 0 12.011 34.846550 49.850975 36.433920 106 O 8.0000 0 15.999 41.687359 54.575291 33.504844 107 C 6.0000 0 12.011 47.904557 42.235379 34.903242 108 O 8.0000 0 15.999 55.444565 41.007057 39.854324 109 C 6.0000 0 12.011 42.443249 46.487263 39.589763 110 O 8.0000 0 15.999 45.674681 49.813181 46.619544 111 C 6.0000 0 12.011 32.295420 48.036838 18.235857 112 C 6.0000 0 12.011 39.155125 41.933023 16.308337 113 C 6.0000 0 12.011 33.278077 53.951681 28.761632 114 C 6.0000 0 12.011 43.010167 44.276283 26.210501 115 C 6.0000 0 12.011 38.210262 52.458797 35.016625 116 C 6.0000 0 12.011 51.646215 41.573975 37.265399 117 C 6.0000 0 12.011 45.977037 48.244708 41.970817 118 C 6.0000 0 12.011 30.953714 48.395886 15.873700 119 C 6.0000 0 12.011 39.533071 41.630667 13.549336 120 C 6.0000 0 12.011 34.260735 55.898099 26.682933 121 C 6.0000 0 12.011 40.213372 45.126660 25.832556 122 C 6.0000 0 12.011 39.476379 53.460352 32.673365 123 C 6.0000 0 12.011 54.443010 40.648009 37.378783 124 C 6.0000 0 12.011 47.186462 48.547064 44.748715 125 C 6.0000 0 12.011 32.711159 47.828968 13.643823 126 C 6.0000 0 12.011 39.665352 44.276283 12.188734 127 C 6.0000 0 12.011 35.337879 54.556393 24.339673 128 C 6.0000 0 12.011 39.911016 47.526612 24.169597 129 C 6.0000 0 12.011 40.081091 51.400551 30.651358 130 C 6.0000 0 12.011 54.480804 37.794523 36.755173 131 C 6.0000 0 12.011 47.961249 46.014831 45.901448 132 H 1.0000 0 1.008 26.626241 39.533071 24.490851 133 H 1.0000 0 1.008 35.186701 33.051310 22.487741 134 H 1.0000 0 1.008 25.057769 44.616434 31.501735 135 H 1.0000 0 1.008 43.293626 31.218276 27.344337 136 H 1.0000 0 1.008 31.426146 41.800742 39.362995 137 H 1.0000 0 1.008 43.841646 33.145796 36.263845 138 H 1.0000 0 1.008 39.400790 38.342543 43.104653 139 H 1.0000 0 1.008 29.328550 34.090659 22.279871 140 H 1.0000 0 1.008 42.613324 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1.0000 0 1.008 31.331659 38.758283 25.246741 161 H 1.0000 0 1.008 38.361441 34.241838 25.208947 162 H 1.0000 0 1.008 27.495515 43.407009 28.742734 163 H 1.0000 0 1.008 43.520393 34.090659 30.443488 164 H 1.0000 0 1.008 31.350557 42.991270 35.262290 165 H 1.0000 0 1.008 42.292071 36.944146 37.340988 166 H 1.0000 0 1.008 37.019735 40.515728 40.175578 167 H 1.0000 0 1.008 34.298529 36.509509 19.180720 168 H 1.0000 0 1.008 44.975482 34.166249 22.865686 169 H 1.0000 0 1.008 34.581988 41.951920 23.791652 170 H 1.0000 0 1.008 40.081091 38.985050 24.112905 171 H 1.0000 0 1.008 27.967947 45.655783 22.015309 172 H 1.0000 0 1.008 49.510825 36.566201 33.259180 173 H 1.0000 0 1.008 32.068652 45.995934 27.060878 174 H 1.0000 0 1.008 43.728263 38.323646 30.084440 175 H 1.0000 0 1.008 27.174262 48.301400 33.278077 176 H 1.0000 0 1.008 44.408564 40.780290 42.783400 177 H 1.0000 0 1.008 34.506399 46.921900 41.781845 178 H 1.0000 0 1.008 33.769406 46.638441 34.052865 179 H 1.0000 0 1.008 44.068413 41.082646 35.961488 180 H 1.0000 0 1.008 39.570865 44.465256 37.737831 181 H 1.0000 0 1.008 29.989954 37.152016 19.898816 182 H 1.0000 0 1.008 41.479489 32.276522 20.654707 183 H 1.0000 0 1.008 25.190049 47.639996 25.549097 184 H 1.0000 0 1.008 49.170674 33.731611 29.971056 185 H 1.0000 0 1.008 27.098673 46.714030 37.189810 186 H 1.0000 0 1.008 46.203804 36.736276 41.573975 187 H 1.0000 0 1.008 36.415023 44.049516 44.503050 188 H 1.0000 0 1.008 33.542639 46.411674 22.657816 189 H 1.0000 0 1.008 35.904797 45.051071 20.598015 190 H 1.0000 0 1.008 38.342543 41.649564 20.730296 191 H 1.0000 0 1.008 41.706256 41.611769 20.919268 192 H 1.0000 0 1.008 33.240283 49.208469 29.989954 193 H 1.0000 0 1.008 34.166249 49.718695 26.664036 194 H 1.0000 0 1.008 46.430571 41.989715 28.081330 195 H 1.0000 0 1.008 45.769167 40.175578 25.095563 196 H 1.0000 0 1.008 34.071762 51.211578 37.832317 197 H 1.0000 0 1.008 36.244947 48.830523 37.586653 198 H 1.0000 0 1.008 47.262051 42.121996 32.919029 199 H 1.0000 0 1.008 48.093530 44.200694 35.659132 200 H 1.0000 0 1.008 43.784955 45.523503 38.285851 201 H 1.0000 0 1.008 41.970817 48.206914 38.474824 202 H 1.0000 0 1.008 34.279632 48.698242 18.103576 203 H 1.0000 0 1.008 31.520632 49.189571 19.823227 204 H 1.0000 0 1.008 40.251167 43.614879 16.913049 205 H 1.0000 0 1.008 37.170913 42.254276 16.969741 206 H 1.0000 0 1.008 34.903242 53.006818 29.668700 207 H 1.0000 0 1.008 32.314317 55.104414 30.216721 208 H 1.0000 0 1.008 44.162900 44.654229 24.490851 209 H 1.0000 0 1.008 44.030619 45.599092 27.495515 210 H 1.0000 0 1.008 39.419687 50.965914 35.829207 211 H 1.0000 0 1.008 37.700036 54.027270 36.301639 212 H 1.0000 0 1.008 50.587969 40.742495 38.890564 213 H 1.0000 0 1.008 51.532832 43.671571 37.397680 214 H 1.0000 0 1.008 45.769167 50.153332 41.158235 215 H 1.0000 0 1.008 47.129770 46.770722 41.044852 216 H 1.0000 0 1.008 29.252961 47.205359 15.703624 217 H 1.0000 0 1.008 41.403900 40.780290 13.152494 218 H 1.0000 0 1.008 32.767851 57.258702 26.097118 219 H 1.0000 0 1.008 39.362995 43.501496 24.793207 220 H 1.0000 0 1.008 38.210262 54.877647 31.766296 221 H 1.0000 0 1.008 55.595743 41.385002 35.791413 222 H 1.0000 0 1.008 48.962804 49.662003 44.484153 223 H 1.0000 0 1.008 33.108002 45.788064 13.492645 224 H 1.0000 0 1.008 34.525296 48.887215 13.587131 225 H 1.0000 0 1.008 31.577324 48.112427 11.886377 226 H 1.0000 0 1.008 37.907906 45.277838 12.793446 227 H 1.0000 0 1.008 39.816530 44.068413 10.110035 228 H 1.0000 0 1.008 41.366105 45.315633 12.850138 229 H 1.0000 0 1.008 34.033968 53.403661 23.168042 230 H 1.0000 0 1.008 36.811865 53.157996 24.849899 231 H 1.0000 0 1.008 36.301639 56.030380 23.186940 232 H 1.0000 0 1.008 37.889009 47.507715 23.621577 233 H 1.0000 0 1.008 40.912571 47.356537 22.355460 234 H 1.0000 0 1.008 40.496831 49.284058 25.152255 235 H 1.0000 0 1.008 40.874776 52.118647 28.856118 236 H 1.0000 0 1.008 38.304749 50.380099 30.122235 237 H 1.0000 0 1.008 41.309413 49.964359 31.558426 238 H 1.0000 0 1.008 56.483914 37.189810 36.660687 239 H 1.0000 0 1.008 53.724914 37.416577 34.827653 240 H 1.0000 0 1.008 53.498147 36.471714 38.077982 241 H 1.0000 0 1.008 46.241598 44.805407 46.184907 242 H 1.0000 0 1.008 48.981701 46.392777 47.715585 243 H 1.0000 0 1.008 49.302955 44.880996 44.767612 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.536778773929 0.00000000 0.00000000 C 1 2 0 1.518253602005 114.32620556 0.00000000 C 2 1 3 1.507648831791 110.12077936 288.28948494 C 4 2 1 1.347412705892 127.01493317 101.56591268 C 3 1 2 1.504898999933 116.33751189 95.60006923 C 3 1 2 1.345755178329 120.02902276 278.13180830 C 5 4 2 1.505074748974 120.96902227 183.59312625 C 5 4 2 1.501878157508 123.44908105 3.00471002 C 7 3 1 1.478179285473 124.70283027 179.74916649 O 10 7 3 1.224722825785 121.26742656 202.51559548 H 1 2 3 1.099523533172 109.67665976 238.39802284 H 1 2 3 1.098409759607 108.64350450 123.21514536 H 2 1 3 1.095640908327 109.60790499 51.62190577 H 2 1 3 1.096175624615 110.39639660 168.99222981 H 4 2 1 1.090242633545 114.60682421 282.68230611 H 6 3 1 1.094550592709 110.33285288 105.20245298 H 6 3 1 1.094700872385 111.35924384 226.65779564 H 6 3 1 1.094081349809 111.39472893 345.14324619 H 8 5 4 1.096215307319 110.04020425 123.07292594 H 8 5 4 1.094376991717 110.51298770 242.98609484 H 8 5 4 1.095080362348 112.23966221 3.62213186 H 9 5 4 1.094793587851 110.85024075 296.39024665 H 9 5 4 1.095598922964 110.72541339 57.89486015 H 9 5 4 1.095869517780 111.25634345 176.87023850 H 7 3 1 1.088008272027 121.62134903 359.62727474 H 10 7 3 1.101538015685 116.96965729 22.98585432 C 15 2 1 3.256189951462 121.29461436 219.05659023 O 28 15 2 1.424183976879 70.68195889 302.74937741 C 24 9 5 3.315697965738 114.88719693 71.31904881 O 30 24 9 1.453581783045 68.99903026 43.15420537 C 12 1 2 3.176621633119 150.56213921 18.96345298 O 32 12 1 1.428075628249 70.78861903 329.17911145 C 25 9 5 2.828390708513 175.78733419 208.56489605 O 34 25 9 1.454647723677 55.80414943 231.56892172 C 26 7 3 3.940282477184 83.97637185 267.18239842 O 36 26 7 1.474652501439 47.61570116 132.32832106 C 18 6 3 3.499427095969 159.29592920 194.78918517 O 38 18 6 1.472480899706 43.29166995 64.86144597 C 27 10 7 2.659789841322 154.75185161 99.39419705 O 40 27 10 1.389172415505 61.95298592 317.30022595 C 30 24 9 1.538245754098 84.69382982 289.21136177 O 29 28 15 2.376783540838 116.55544271 155.54303393 C 28 15 2 1.528594125332 54.67819712 170.36381067 O 33 32 12 2.249133166355 117.42349996 148.54902225 C 34 25 9 1.514991749152 91.47876024 118.74465127 O 31 30 24 2.322520182905 127.73649962 100.84234072 C 32 12 1 1.534959282848 66.84671617 208.48533363 O 37 36 26 2.242164133154 124.67738307 85.98136257 C 38 18 6 1.567577749268 75.19264720 279.49415006 O 35 34 25 2.315188977168 113.81388046 140.09584792 C 36 26 7 1.561313549547 97.50564304 30.34873723 O 41 40 27 2.388346708499 123.71708666 108.72100395 C 40 27 10 1.543048929879 98.99510784 212.27810051 O 40 27 10 2.372003372679 77.31374392 127.56012257 C 29 28 15 1.407018123551 118.50468997 195.81120742 O 42 30 24 1.392479802367 117.14909932 126.01461659 C 45 33 32 1.412586280551 37.28793207 97.25981287 O 44 28 15 1.441839103368 107.52585313 112.99555051 C 43 29 28 1.470578117612 95.93814890 227.33884097 O 46 34 25 1.435060974314 108.19309039 129.74122740 C 45 33 32 1.473838525755 94.21950975 217.42299811 O 48 32 12 1.415521105459 111.67804454 115.59997562 C 31 30 24 1.405524813015 117.30814896 140.59607771 O 50 38 18 1.465264481246 107.98462881 85.58970962 C 49 37 36 1.405489238664 38.23821438 84.39760179 O 52 36 26 1.493351934408 111.16941660 112.69683116 C 47 31 30 1.377352532941 87.57234330 224.48397931 O 54 40 27 1.423306010667 110.73870471 139.75987436 C 49 37 36 1.401213759567 95.55820007 213.61628085 O 56 29 28 2.416071191004 92.28606271 112.82583247 C 51 35 34 1.401320805526 36.16229100 92.91120818 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35.01437955 0.98494146 O 78 51 35 2.487167063146 91.17322972 116.48096366 C 81 52 36 1.414001414426 36.66444055 356.11415992 O 80 53 41 2.520555494331 103.37543356 173.39791016 C 83 76 39 1.453891330189 34.98340121 126.04797763 O 82 55 40 2.520694348786 91.36513222 268.22582656 C 85 60 43 1.451447553307 37.79299002 237.96329428 O 85 60 43 3.577792615566 165.88892066 174.44961209 C 87 62 45 1.450792886666 32.73800251 241.97971834 O 87 62 45 3.060457482142 147.74048974 123.73560339 C 89 68 47 1.433492239253 36.23606712 233.95870298 O 89 68 47 3.791952003916 145.90953651 264.63429567 C 91 70 49 1.417533068397 34.18938486 54.94706454 O 23 9 5 2.889771444250 109.83566612 146.72120757 C 93 78 51 1.446927779815 34.48383527 115.99622865 O 93 78 51 3.573359763584 157.66874513 179.56769616 C 95 80 53 1.468196172179 36.37510950 251.97472622 O 95 80 53 3.726848534620 114.06161551 19.01092233 C 97 82 55 1.426323946374 34.55069304 238.03699448 O 97 82 55 3.043566986284 151.69628160 44.14693595 C 85 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115.54260883 185.92673232 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.904091011150 0.00000000 0.00000000 C 1 2 0 2.869083509628 114.32620556 0.00000000 C 2 1 3 2.849043398211 110.12077936 288.28948494 C 4 2 1 2.546241003502 127.01493317 101.56591268 C 3 1 2 2.843846969086 116.33751189 95.60006923 C 3 1 2 2.543108730349 120.02902276 278.13180830 C 5 4 2 2.844179086642 120.96902227 183.59312625 C 5 4 2 2.838138404209 123.44908105 3.00471002 C 7 3 1 2.793354026378 124.70283027 179.74916649 O 10 7 3 2.314390730697 121.26742656 202.51559548 H 1 2 3 2.077798355497 109.67665976 238.39802284 H 1 2 3 2.075693628484 108.64350450 123.21514536 H 2 1 3 2.070461257859 109.60790499 51.62190577 H 2 1 3 2.071471725202 110.39639660 168.99222981 H 4 2 1 2.060259996926 114.60682421 282.68230611 H 6 3 1 2.068400859942 110.33285288 105.20245298 H 6 3 1 2.068684847372 111.35924384 226.65779564 H 6 3 1 2.067514119370 111.39472893 345.14324619 H 8 5 4 2.071546714645 110.04020425 123.07292594 H 8 5 4 2.068072801610 110.51298770 242.98609484 H 8 5 4 2.069401979473 112.23966221 3.62213186 H 9 5 4 2.068860054212 110.85024075 296.39024665 H 9 5 4 2.070381917021 110.72541339 57.89486015 H 9 5 4 2.070893267117 111.25634345 176.87023850 H 7 3 1 2.056037665573 121.62134903 359.62727474 H 10 7 3 2.081605175748 116.96965729 22.98585432 C 15 2 1 6.153307248289 121.29461436 219.05659023 O 28 15 2 2.691317680621 70.68195889 302.74937741 C 24 9 5 6.265761098045 114.88719693 71.31904881 O 30 24 9 2.746871483212 68.99903026 43.15420537 C 12 1 2 6.002944917685 150.56213921 18.96345298 O 32 12 1 2.698671835919 70.78861903 329.17911145 C 25 9 5 5.344883838816 175.78733419 208.56489605 O 34 25 9 2.748885819082 55.80414943 231.56892172 C 26 7 3 7.446054772166 83.97637185 267.18239842 O 36 26 7 2.786689370421 47.61570116 132.32832106 C 18 6 3 6.612958837004 159.29592920 194.78918517 O 38 18 6 2.782585637875 43.29166995 64.86144597 C 27 10 7 5.026274373885 154.75185161 99.39419705 O 40 27 10 2.625155418102 61.95298592 317.30022595 C 30 24 9 2.906863201912 84.69382982 289.21136177 O 29 28 15 4.491469971796 116.55544271 155.54303393 C 28 15 2 2.888624266799 54.67819712 170.36381067 O 33 32 12 4.250245723131 117.42349996 148.54902225 C 34 25 9 2.862919501048 91.47876024 118.74465127 O 31 30 24 4.388927086195 127.73649962 100.84234072 C 32 12 1 2.900652671302 66.84671617 208.48533363 O 37 36 26 4.237076158961 124.67738307 85.98136257 C 38 18 6 2.962292639745 75.19264720 279.49415006 O 35 34 25 4.375073115121 113.81388046 140.09584792 C 36 26 7 2.950455017825 97.50564304 30.34873723 O 41 40 27 4.513321191916 123.71708666 108.72100395 C 40 27 10 2.915939888711 98.99510784 212.27810051 O 40 27 10 4.482436763101 77.31374392 127.56012257 C 29 28 15 2.658878918975 118.50468997 195.81120742 O 42 30 24 2.631405473490 117.14909932 126.01461659 C 45 33 32 2.669401210775 37.28793207 97.25981287 O 44 28 15 2.724681034543 107.52585313 112.99555051 C 43 29 28 2.778989900825 95.93814890 227.33884097 O 46 34 25 2.711872226932 108.19309039 129.74122740 C 45 33 32 2.785151179299 94.21950975 217.42299811 O 48 32 12 2.674947226103 111.67804454 115.59997562 C 31 30 24 2.656056971029 117.30814896 140.59607771 O 50 38 18 2.768948583316 107.98462881 85.58970962 C 49 37 36 2.655989745248 38.23821438 84.39760179 O 52 36 26 2.822026177593 111.16941660 112.69683116 C 47 31 30 2.602819077122 87.57234330 224.48397931 O 54 40 27 2.689658564924 110.73870471 139.75987436 C 49 37 36 2.647910260664 95.55820007 213.61628085 O 56 29 28 4.565712871055 92.28606271 112.82583247 C 51 35 34 2.648112548210 36.16229100 92.91120818 O 44 28 15 4.590945645228 144.95683832 235.52036559 C 53 41 40 2.730180156113 34.63165328 86.94177088 O 64 31 30 4.629674762179 92.60160120 98.64507398 C 39 38 18 2.699796379034 112.98883699 191.37453593 O 48 32 12 4.682633069214 146.08417971 246.04020682 C 51 35 34 2.760811627004 94.21154093 210.59953251 O 72 51 35 4.613525538280 151.68793066 125.53495993 C 53 41 40 2.735341861128 90.08949658 218.34021667 O 52 36 26 4.547727140428 144.47781253 239.28360895 C 55 40 27 2.621275624478 34.44408524 327.92444471 O 76 39 38 4.580588563943 94.30742376 92.54874923 C 71 56 29 2.707259411504 35.62260896 130.47972261 O 60 43 29 4.583705936359 88.75986814 170.85787182 C 73 44 28 2.712596384749 35.62054534 0.03448659 O 62 45 33 4.811273910664 92.76629636 179.68107214 C 75 64 31 2.741210440844 35.14076939 113.27724762 O 68 47 31 4.687549380818 95.30518955 175.53116251 C 77 48 32 2.754984801419 34.37888876 1.38484795 O 70 49 37 4.629867593786 132.49088383 111.16117849 C 79 72 51 2.695229144378 35.01437955 0.98494146 O 78 51 35 4.700064598656 91.17322972 116.48096366 C 81 52 36 2.672075426243 36.66444055 356.11415992 O 80 53 41 4.763159589635 103.37543356 173.39791016 C 83 76 39 2.747456442541 34.98340121 126.04797763 O 82 55 40 4.763421986528 91.36513222 268.22582656 C 85 60 43 2.742838373500 37.79299002 237.96329428 O 85 60 43 6.761048207386 165.88892066 174.44961209 C 87 62 45 2.741601232839 32.73800251 241.97971834 O 87 62 45 5.783426485759 147.74048974 123.73560339 C 89 68 47 2.708907747291 36.23606712 233.95870298 O 89 68 47 7.165750800374 145.90953651 264.63429567 C 91 70 49 2.678749285048 34.18938486 54.94706454 O 23 9 5 5.460876619258 109.83566612 146.72120757 C 93 78 51 2.734297239413 34.48383527 115.99622865 O 93 78 51 6.752671331147 157.66874513 179.56769616 C 95 80 53 2.774488676289 36.37510950 251.97472622 O 95 80 53 7.042723073038 114.06161551 19.01092233 C 97 82 55 2.695361636901 34.55069304 238.03699448 O 97 82 55 5.751508074321 151.69628160 44.14693595 C 85 60 43 2.719433437522 150.86388062 219.75899349 C 87 62 45 2.693970140419 139.53048182 209.89565789 C 89 68 47 2.721796108200 142.46944742 228.07359039 C 91 70 49 2.729198982768 138.12021196 18.39793331 C 93 78 51 2.728086559712 141.33075360 149.59032074 C 95 80 53 2.695494122911 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129.91622600 H 32 12 1 2.115227449857 177.01065861 260.38438937 H 34 25 9 2.108886952439 155.30186440 295.45991595 H 36 26 7 2.108717611535 150.18687199 193.85996023 H 38 18 6 2.095466858092 149.95445352 24.47134087 H 40 27 10 2.090775094702 149.19284360 43.61083775 H 42 30 24 2.100063118959 104.29532417 5.82168329 H 44 28 15 2.082646244671 105.41170439 354.60528238 H 46 34 25 2.091885006626 105.18911048 15.85910335 H 48 32 12 2.100063118959 102.64093773 359.73051844 H 50 38 18 2.101253100990 104.96824389 334.56417108 H 52 36 26 2.086842974031 110.95769717 356.04834311 H 54 40 27 2.075432108167 112.34900362 18.63095495 H 56 29 28 2.092055710042 104.46929691 25.62861460 H 58 45 33 2.097596008653 105.44987658 240.55092980 H 60 43 29 2.103376394412 112.28452640 27.29491890 H 62 45 33 2.084959773130 105.57468655 41.24962288 H 64 31 30 2.086757410860 111.18942666 9.45033879 H 66 49 37 2.088040490285 115.53770352 238.07278394 H 68 47 31 2.103206609822 100.01920119 43.37260169 H 70 49 37 2.093250244171 105.27459203 20.90484076 H 72 51 35 2.094955539969 113.12410517 243.55446607 H 74 53 41 2.097000064404 112.37920201 235.52838942 H 76 39 38 2.083674796670 112.54563021 354.43599614 H 78 51 35 2.098957531560 106.86578420 28.44937943 H 80 53 41 2.103461281568 109.40087797 22.25795143 H 27 10 7 2.034790201355 135.85000639 192.26641679 H 84 71 56 2.098702313296 102.50126992 114.14546746 H 86 73 44 2.111594559977 102.92243136 240.12500185 H 88 75 64 2.118685566704 110.69736310 121.02864887 H 90 77 48 2.079815103898 108.18312885 241.66599363 H 92 79 72 2.112270919559 110.75319081 112.50965432 H 94 81 52 2.117336729663 107.35171863 242.94328129 H 96 83 76 2.100743191231 104.79406620 112.48003704 H 98 85 60 2.102102675723 107.82363400 237.92774273 H 98 85 60 2.095466858092 109.77014990 119.34439062 H 100 87 62 2.111509999796 108.35952502 230.53852362 H 100 87 62 2.097255489818 106.93477557 116.25281246 H 102 89 68 2.112270919559 113.60067901 242.59988293 H 102 89 68 2.088809959629 106.73299601 118.22829361 H 104 91 70 2.102697173794 108.24810345 245.20104559 H 104 91 70 2.100063118959 103.26635904 122.19986013 H 106 93 78 2.099297774314 108.77712398 231.76121789 H 106 93 78 2.079815103898 115.40523292 118.69687217 H 108 95 80 2.088724477033 104.98490902 243.43488130 H 108 95 80 2.114129792683 107.35659625 120.98278710 H 110 97 82 2.104564503021 116.72689655 230.28809422 H 110 97 82 2.103206609822 108.02465542 117.54497419 H 112 85 60 2.095722470372 109.44542675 58.40112530 H 112 85 60 2.109225593462 106.56363715 307.82069374 H 113 87 62 2.096574286230 103.96523350 75.75822479 H 113 87 62 2.116071414081 108.93102469 322.90140615 H 114 89 68 2.087270737277 111.71466623 351.77804469 H 114 89 68 2.091628925380 105.79369314 234.72283109 H 115 91 70 2.104479660365 114.21163187 76.43559795 H 115 91 70 2.107701280391 120.84108921 321.46893384 H 116 93 78 2.086072779145 106.29320796 32.85623235 H 116 93 78 2.090860493460 106.28849428 268.67448561 H 117 95 80 2.110071958246 112.38691572 25.60818235 H 117 95 80 2.104819010470 101.86289705 269.68578959 H 118 97 82 2.084788488695 103.31262603 90.16889057 H 118 97 82 2.087783937483 105.48592846 321.18178606 H 119 112 85 2.082989151769 113.28332365 36.64084914 H 120 101 87 2.092994329965 107.23053127 87.26962255 H 121 103 89 2.103121712387 103.14665929 125.10825226 H 122 105 23 2.108209507208 113.35830624 6.78255067 H 123 107 93 2.105836732672 111.02386772 117.81955697 H 124 109 95 2.095637269743 116.39704593 133.49247888 H 125 111 97 2.113876406238 107.92835188 141.75670833 H 126 119 112 2.084617190187 111.29163224 71.16187561 H 126 119 112 2.100998161579 116.50587631 305.26811076 H 126 119 112 2.110579614204 106.79385399 179.34015646 H 127 120 101 2.111256298932 104.69118159 72.31078118 H 127 120 101 2.094529346181 111.62190232 309.68170818 H 127 120 101 2.100063118959 109.37582249 190.65884097 H 128 121 103 2.098021579476 118.25749221 188.10276629 H 128 121 103 2.094870308148 111.86794941 70.17325415 H 128 121 103 2.104819010470 106.73192207 314.43757808 H 129 122 105 2.095040768322 103.89995258 285.83845419 H 129 122 105 2.079214063294 112.19741336 174.52380644 H 129 122 105 2.097000064404 113.01390443 49.38015246 H 130 123 107 2.090091779022 115.26556116 293.66420219 H 130 123 107 2.115818260161 109.64418793 174.64244786 H 130 123 107 2.096233601424 107.57787928 60.21731506 H 131 124 109 2.094529346181 107.70006465 294.44562883 H 131 124 109 2.104649342257 111.48717983 180.36562664 H 131 124 109 2.113116064601 118.15475801 55.69243489 H 132 125 111 2.121380667894 109.61668897 65.66947061 H 132 125 111 2.115480674477 108.36301164 302.88659104 H 132 125 111 2.090775094702 115.54260883 185.92673232 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10O basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 1 Atom 28O basis set group => 2 Atom 29C basis set group => 1 Atom 30O basis set group => 2 Atom 31C basis set group => 1 Atom 32O basis set group => 2 Atom 33C basis set group => 1 Atom 34O basis set group => 2 Atom 35C basis set group => 1 Atom 36O basis set group => 2 Atom 37C basis set group => 1 Atom 38O basis set group => 2 Atom 39C basis set group => 1 Atom 40O basis set group => 2 Atom 41C basis set group => 1 Atom 42O basis set group => 2 Atom 43C basis set group => 1 Atom 44O basis set group => 2 Atom 45C basis set group => 1 Atom 46O basis set group => 2 Atom 47C basis set group => 1 Atom 48O basis set group => 2 Atom 49C basis set group => 1 Atom 50O basis set group => 2 Atom 51C basis set group => 1 Atom 52O basis set group => 2 Atom 53C basis set group => 1 Atom 54O basis set group => 2 Atom 55C basis set group => 1 Atom 56O basis set group => 2 Atom 57C basis set group => 1 Atom 58O basis set group => 2 Atom 59C basis set group => 1 Atom 60O basis set group => 2 Atom 61C basis set group => 1 Atom 62O basis set group => 2 Atom 63C basis set group => 1 Atom 64O basis set group => 2 Atom 65C basis set group => 1 Atom 66O basis set group => 2 Atom 67C basis set group => 1 Atom 68O basis set group => 2 Atom 69C basis set group => 1 Atom 70O basis set group => 2 Atom 71C basis set group => 1 Atom 72O basis set group => 2 Atom 73C basis set group => 1 Atom 74O basis set group => 2 Atom 75C basis set group => 1 Atom 76O basis set group => 2 Atom 77C basis set group => 1 Atom 78O basis set group => 2 Atom 79C basis set group => 1 Atom 80O basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 2 Atom 83C basis set group => 1 Atom 84O basis set group => 2 Atom 85C basis set group => 1 Atom 86O basis set group => 2 Atom 87C basis set group => 1 Atom 88O basis set group => 2 Atom 89C basis set group => 1 Atom 90O basis set group => 2 Atom 91C basis set group => 1 Atom 92O basis set group => 2 Atom 93C basis set group => 1 Atom 94O basis set group => 2 Atom 95C basis set group => 1 Atom 96O basis set group => 2 Atom 97C basis set group => 1 Atom 98O basis set group => 2 Atom 99C basis set group => 1 Atom 100O basis set group => 2 Atom 101C basis set group => 1 Atom 102O basis set group => 2 Atom 103C basis set group => 1 Atom 104O basis set group => 2 Atom 105C basis set group => 1 Atom 106O basis set group => 2 Atom 107C basis set group => 1 Atom 108O basis set group => 2 Atom 109C basis set group => 1 Atom 110O basis set group => 2 Atom 111C basis set group => 1 Atom 112C basis set group => 1 Atom 113C basis set group => 1 Atom 114C basis set group => 1 Atom 115C basis set group => 1 Atom 116C basis set group => 1 Atom 117C basis set group => 1 Atom 118C basis set group => 1 Atom 119C basis set group => 1 Atom 120C basis set group => 1 Atom 121C basis set group => 1 Atom 122C basis set group => 1 Atom 123C basis set group => 1 Atom 124C basis set group => 1 Atom 125C basis set group => 1 Atom 126C basis set group => 1 Atom 127C basis set group => 1 Atom 128C basis set group => 1 Atom 129C basis set group => 1 Atom 130C basis set group => 1 Atom 131C basis set group => 1 Atom 132H basis set group => 3 Atom 133H basis set group => 3 Atom 134H basis set group => 3 Atom 135H basis set group => 3 Atom 136H basis set group => 3 Atom 137H basis set group => 3 Atom 138H basis set group => 3 Atom 139H basis set group => 3 Atom 140H basis set group => 3 Atom 141H basis set group => 3 Atom 142H basis set group => 3 Atom 143H basis set group => 3 Atom 144H basis set group => 3 Atom 145H basis set group => 3 Atom 146H basis set group => 3 Atom 147H basis set group => 3 Atom 148H basis set group => 3 Atom 149H basis set group => 3 Atom 150H basis set group => 3 Atom 151H basis set group => 3 Atom 152H basis set group => 3 Atom 153H basis set group => 3 Atom 154H basis set group => 3 Atom 155H basis set group => 3 Atom 156H basis set group => 3 Atom 157H basis set group => 3 Atom 158H basis set group => 3 Atom 159H basis set group => 3 Atom 160H basis set group => 3 Atom 161H basis set group => 3 Atom 162H basis set group => 3 Atom 163H basis set group => 3 Atom 164H basis set group => 3 Atom 165H basis set group => 3 Atom 166H basis set group => 3 Atom 167H basis set group => 3 Atom 168H basis set group => 3 Atom 169H basis set group => 3 Atom 170H basis set group => 3 Atom 171H basis set group => 3 Atom 172H basis set group => 3 Atom 173H basis set group => 3 Atom 174H basis set group => 3 Atom 175H basis set group => 3 Atom 176H basis set group => 3 Atom 177H basis set group => 3 Atom 178H basis set group => 3 Atom 179H basis set group => 3 Atom 180H basis set group => 3 Atom 181H basis set group => 3 Atom 182H basis set group => 3 Atom 183H basis set group => 3 Atom 184H basis set group => 3 Atom 185H basis set group => 3 Atom 186H basis set group => 3 Atom 187H basis set group => 3 Atom 188H basis set group => 3 Atom 189H basis set group => 3 Atom 190H basis set group => 3 Atom 191H basis set group => 3 Atom 192H basis set group => 3 Atom 193H basis set group => 3 Atom 194H basis set group => 3 Atom 195H basis set group => 3 Atom 196H basis set group => 3 Atom 197H basis set group => 3 Atom 198H basis set group => 3 Atom 199H basis set group => 3 Atom 200H basis set group => 3 Atom 201H basis set group => 3 Atom 202H basis set group => 3 Atom 203H basis set group => 3 Atom 204H basis set group => 3 Atom 205H basis set group => 3 Atom 206H basis set group => 3 Atom 207H basis set group => 3 Atom 208H basis set group => 3 Atom 209H basis set group => 3 Atom 210H basis set group => 3 Atom 211H basis set group => 3 Atom 212H basis set group => 3 Atom 213H basis set group => 3 Atom 214H basis set group => 3 Atom 215H basis set group => 3 Atom 216H basis set group => 3 Atom 217H basis set group => 3 Atom 218H basis set group => 3 Atom 219H basis set group => 3 Atom 220H basis set group => 3 Atom 221H basis set group => 3 Atom 222H basis set group => 3 Atom 223H basis set group => 3 Atom 224H basis set group => 3 Atom 225H basis set group => 3 Atom 226H basis set group => 3 Atom 227H basis set group => 3 Atom 228H basis set group => 3 Atom 229H basis set group => 3 Atom 230H basis set group => 3 Atom 231H basis set group => 3 Atom 232H basis set group => 3 Atom 233H basis set group => 3 Atom 234H basis set group => 3 Atom 235H basis set group => 3 Atom 236H basis set group => 3 Atom 237H basis set group => 3 Atom 238H basis set group => 3 Atom 239H basis set group => 3 Atom 240H basis set group => 3 Atom 241H basis set group => 3 Atom 242H basis set group => 3 Atom 243H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 2 Type O : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 3 Type H : 11s4p3d2f contracted to 11s4p3d2f pattern {11111111111/1111/111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10O basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 1 Atom 28O basis set group => 2 Atom 29C basis set group => 1 Atom 30O basis set group => 2 Atom 31C basis set group => 1 Atom 32O basis set group => 2 Atom 33C basis set group => 1 Atom 34O basis set group => 2 Atom 35C basis set group => 1 Atom 36O basis set group => 2 Atom 37C basis set group => 1 Atom 38O basis set group => 2 Atom 39C basis set group => 1 Atom 40O basis set group => 2 Atom 41C basis set group => 1 Atom 42O basis set group => 2 Atom 43C basis set group => 1 Atom 44O basis set group => 2 Atom 45C basis set group => 1 Atom 46O basis set group => 2 Atom 47C basis set group => 1 Atom 48O basis set group => 2 Atom 49C basis set group => 1 Atom 50O basis set group => 2 Atom 51C basis set group => 1 Atom 52O basis set group => 2 Atom 53C basis set group => 1 Atom 54O basis set group => 2 Atom 55C basis set group => 1 Atom 56O basis set group => 2 Atom 57C basis set group => 1 Atom 58O basis set group => 2 Atom 59C basis set group => 1 Atom 60O basis set group => 2 Atom 61C basis set group => 1 Atom 62O basis set group => 2 Atom 63C basis set group => 1 Atom 64O basis set group => 2 Atom 65C basis set group => 1 Atom 66O basis set group => 2 Atom 67C basis set group => 1 Atom 68O basis set group => 2 Atom 69C basis set group => 1 Atom 70O basis set group => 2 Atom 71C basis set group => 1 Atom 72O basis set group => 2 Atom 73C basis set group => 1 Atom 74O basis set group => 2 Atom 75C basis set group => 1 Atom 76O basis set group => 2 Atom 77C basis set group => 1 Atom 78O basis set group => 2 Atom 79C basis set group => 1 Atom 80O basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 2 Atom 83C basis set group => 1 Atom 84O basis set group => 2 Atom 85C basis set group => 1 Atom 86O basis set group => 2 Atom 87C basis set group => 1 Atom 88O basis set group => 2 Atom 89C basis set group => 1 Atom 90O basis set group => 2 Atom 91C basis set group => 1 Atom 92O basis set group => 2 Atom 93C basis set group => 1 Atom 94O basis set group => 2 Atom 95C basis set group => 1 Atom 96O basis set group => 2 Atom 97C basis set group => 1 Atom 98O basis set group => 2 Atom 99C basis set group => 1 Atom 100O basis set group => 2 Atom 101C basis set group => 1 Atom 102O basis set group => 2 Atom 103C basis set group => 1 Atom 104O basis set group => 2 Atom 105C basis set group => 1 Atom 106O basis set group => 2 Atom 107C basis set group => 1 Atom 108O basis set group => 2 Atom 109C basis set group => 1 Atom 110O basis set group => 2 Atom 111C basis set group => 1 Atom 112C basis set group => 1 Atom 113C basis set group => 1 Atom 114C basis set group => 1 Atom 115C basis set group => 1 Atom 116C basis set group => 1 Atom 117C basis set group => 1 Atom 118C basis set group => 1 Atom 119C basis set group => 1 Atom 120C basis set group => 1 Atom 121C basis set group => 1 Atom 122C basis set group => 1 Atom 123C basis set group => 1 Atom 124C basis set group => 1 Atom 125C basis set group => 1 Atom 126C basis set group => 1 Atom 127C basis set group => 1 Atom 128C basis set group => 1 Atom 129C basis set group => 1 Atom 130C basis set group => 1 Atom 131C basis set group => 1 Atom 132H basis set group => 3 Atom 133H basis set group => 3 Atom 134H basis set group => 3 Atom 135H basis set group => 3 Atom 136H basis set group => 3 Atom 137H basis set group => 3 Atom 138H basis set group => 3 Atom 139H basis set group => 3 Atom 140H basis set group => 3 Atom 141H basis set group => 3 Atom 142H basis set group => 3 Atom 143H basis set group => 3 Atom 144H basis set group => 3 Atom 145H basis set group => 3 Atom 146H basis set group => 3 Atom 147H basis set group => 3 Atom 148H basis set group => 3 Atom 149H basis set group => 3 Atom 150H basis set group => 3 Atom 151H basis set group => 3 Atom 152H basis set group => 3 Atom 153H basis set group => 3 Atom 154H basis set group => 3 Atom 155H basis set group => 3 Atom 156H basis set group => 3 Atom 157H basis set group => 3 Atom 158H basis set group => 3 Atom 159H basis set group => 3 Atom 160H basis set group => 3 Atom 161H basis set group => 3 Atom 162H basis set group => 3 Atom 163H basis set group => 3 Atom 164H basis set group => 3 Atom 165H basis set group => 3 Atom 166H basis set group => 3 Atom 167H basis set group => 3 Atom 168H basis set group => 3 Atom 169H basis set group => 3 Atom 170H basis set group => 3 Atom 171H basis set group => 3 Atom 172H basis set group => 3 Atom 173H basis set group => 3 Atom 174H basis set group => 3 Atom 175H basis set group => 3 Atom 176H basis set group => 3 Atom 177H basis set group => 3 Atom 178H basis set group => 3 Atom 179H basis set group => 3 Atom 180H basis set group => 3 Atom 181H basis set group => 3 Atom 182H basis set group => 3 Atom 183H basis set group => 3 Atom 184H basis set group => 3 Atom 185H basis set group => 3 Atom 186H basis set group => 3 Atom 187H basis set group => 3 Atom 188H basis set group => 3 Atom 189H basis set group => 3 Atom 190H basis set group => 3 Atom 191H basis set group => 3 Atom 192H basis set group => 3 Atom 193H basis set group => 3 Atom 194H basis set group => 3 Atom 195H basis set group => 3 Atom 196H basis set group => 3 Atom 197H basis set group => 3 Atom 198H basis set group => 3 Atom 199H basis set group => 3 Atom 200H basis set group => 3 Atom 201H basis set group => 3 Atom 202H basis set group => 3 Atom 203H basis set group => 3 Atom 204H basis set group => 3 Atom 205H basis set group => 3 Atom 206H basis set group => 3 Atom 207H basis set group => 3 Atom 208H basis set group => 3 Atom 209H basis set group => 3 Atom 210H basis set group => 3 Atom 211H basis set group => 3 Atom 212H basis set group => 3 Atom 213H basis set group => 3 Atom 214H basis set group => 3 Atom 215H basis set group => 3 Atom 216H basis set group => 3 Atom 217H basis set group => 3 Atom 218H basis set group => 3 Atom 219H basis set group => 3 Atom 220H basis set group => 3 Atom 221H basis set group => 3 Atom 222H basis set group => 3 Atom 223H basis set group => 3 Atom 224H basis set group => 3 Atom 225H basis set group => 3 Atom 226H basis set group => 3 Atom 227H basis set group => 3 Atom 228H basis set group => 3 Atom 229H basis set group => 3 Atom 230H basis set group => 3 Atom 231H basis set group => 3 Atom 232H basis set group => 3 Atom 233H basis set group => 3 Atom 234H basis set group => 3 Atom 235H basis set group => 3 Atom 236H basis set group => 3 Atom 237H basis set group => 3 Atom 238H basis set group => 3 Atom 239H basis set group => 3 Atom 240H basis set group => 3 Atom 241H basis set group => 3 Atom 242H basis set group => 3 Atom 243H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 2 Type O : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 3 Type H : 11s4p3d2f contracted to 11s4p3d2f pattern {11111111111/1111/111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10O basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 1 Atom 28O basis set group => 2 Atom 29C basis set group => 1 Atom 30O basis set group => 2 Atom 31C basis set group => 1 Atom 32O basis set group => 2 Atom 33C basis set group => 1 Atom 34O basis set group => 2 Atom 35C basis set group => 1 Atom 36O basis set group => 2 Atom 37C basis set group => 1 Atom 38O basis set group => 2 Atom 39C basis set group => 1 Atom 40O basis set group => 2 Atom 41C basis set group => 1 Atom 42O basis set group => 2 Atom 43C basis set group => 1 Atom 44O basis set group => 2 Atom 45C basis set group => 1 Atom 46O basis set group => 2 Atom 47C basis set group => 1 Atom 48O basis set group => 2 Atom 49C basis set group => 1 Atom 50O basis set group => 2 Atom 51C basis set group => 1 Atom 52O basis set group => 2 Atom 53C basis set group => 1 Atom 54O basis set group => 2 Atom 55C basis set group => 1 Atom 56O basis set group => 2 Atom 57C basis set group => 1 Atom 58O basis set group => 2 Atom 59C basis set group => 1 Atom 60O basis set group => 2 Atom 61C basis set group => 1 Atom 62O basis set group => 2 Atom 63C basis set group => 1 Atom 64O basis set group => 2 Atom 65C basis set group => 1 Atom 66O basis set group => 2 Atom 67C basis set group => 1 Atom 68O basis set group => 2 Atom 69C basis set group => 1 Atom 70O basis set group => 2 Atom 71C basis set group => 1 Atom 72O basis set group => 2 Atom 73C basis set group => 1 Atom 74O basis set group => 2 Atom 75C basis set group => 1 Atom 76O basis set group => 2 Atom 77C basis set group => 1 Atom 78O basis set group => 2 Atom 79C basis set group => 1 Atom 80O basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 2 Atom 83C basis set group => 1 Atom 84O basis set group => 2 Atom 85C basis set group => 1 Atom 86O basis set group => 2 Atom 87C basis set group => 1 Atom 88O basis set group => 2 Atom 89C basis set group => 1 Atom 90O basis set group => 2 Atom 91C basis set group => 1 Atom 92O basis set group => 2 Atom 93C basis set group => 1 Atom 94O basis set group => 2 Atom 95C basis set group => 1 Atom 96O basis set group => 2 Atom 97C basis set group => 1 Atom 98O basis set group => 2 Atom 99C basis set group => 1 Atom 100O basis set group => 2 Atom 101C basis set group => 1 Atom 102O basis set group => 2 Atom 103C basis set group => 1 Atom 104O basis set group => 2 Atom 105C basis set group => 1 Atom 106O basis set group => 2 Atom 107C basis set group => 1 Atom 108O basis set group => 2 Atom 109C basis set group => 1 Atom 110O basis set group => 2 Atom 111C basis set group => 1 Atom 112C basis set group => 1 Atom 113C basis set group => 1 Atom 114C basis set group => 1 Atom 115C basis set group => 1 Atom 116C basis set group => 1 Atom 117C basis set group => 1 Atom 118C basis set group => 1 Atom 119C basis set group => 1 Atom 120C basis set group => 1 Atom 121C basis set group => 1 Atom 122C basis set group => 1 Atom 123C basis set group => 1 Atom 124C basis set group => 1 Atom 125C basis set group => 1 Atom 126C basis set group => 1 Atom 127C basis set group => 1 Atom 128C basis set group => 1 Atom 129C basis set group => 1 Atom 130C basis set group => 1 Atom 131C basis set group => 1 Atom 132H basis set group => 3 Atom 133H basis set group => 3 Atom 134H basis set group => 3 Atom 135H basis set group => 3 Atom 136H basis set group => 3 Atom 137H basis set group => 3 Atom 138H basis set group => 3 Atom 139H basis set group => 3 Atom 140H basis set group => 3 Atom 141H basis set group => 3 Atom 142H basis set group => 3 Atom 143H basis set group => 3 Atom 144H basis set group => 3 Atom 145H basis set group => 3 Atom 146H basis set group => 3 Atom 147H basis set group => 3 Atom 148H basis set group => 3 Atom 149H basis set group => 3 Atom 150H basis set group => 3 Atom 151H basis set group => 3 Atom 152H basis set group => 3 Atom 153H basis set group => 3 Atom 154H basis set group => 3 Atom 155H basis set group => 3 Atom 156H basis set group => 3 Atom 157H basis set group => 3 Atom 158H basis set group => 3 Atom 159H basis set group => 3 Atom 160H basis set group => 3 Atom 161H basis set group => 3 Atom 162H basis set group => 3 Atom 163H basis set group => 3 Atom 164H basis set group => 3 Atom 165H basis set group => 3 Atom 166H basis set group => 3 Atom 167H basis set group => 3 Atom 168H basis set group => 3 Atom 169H basis set group => 3 Atom 170H basis set group => 3 Atom 171H basis set group => 3 Atom 172H basis set group => 3 Atom 173H basis set group => 3 Atom 174H basis set group => 3 Atom 175H basis set group => 3 Atom 176H basis set group => 3 Atom 177H basis set group => 3 Atom 178H basis set group => 3 Atom 179H basis set group => 3 Atom 180H basis set group => 3 Atom 181H basis set group => 3 Atom 182H basis set group => 3 Atom 183H basis set group => 3 Atom 184H basis set group => 3 Atom 185H basis set group => 3 Atom 186H basis set group => 3 Atom 187H basis set group => 3 Atom 188H basis set group => 3 Atom 189H basis set group => 3 Atom 190H basis set group => 3 Atom 191H basis set group => 3 Atom 192H basis set group => 3 Atom 193H basis set group => 3 Atom 194H basis set group => 3 Atom 195H basis set group => 3 Atom 196H basis set group => 3 Atom 197H basis set group => 3 Atom 198H basis set group => 3 Atom 199H basis set group => 3 Atom 200H basis set group => 3 Atom 201H basis set group => 3 Atom 202H basis set group => 3 Atom 203H basis set group => 3 Atom 204H basis set group => 3 Atom 205H basis set group => 3 Atom 206H basis set group => 3 Atom 207H basis set group => 3 Atom 208H basis set group => 3 Atom 209H basis set group => 3 Atom 210H basis set group => 3 Atom 211H basis set group => 3 Atom 212H basis set group => 3 Atom 213H basis set group => 3 Atom 214H basis set group => 3 Atom 215H basis set group => 3 Atom 216H basis set group => 3 Atom 217H basis set group => 3 Atom 218H basis set group => 3 Atom 219H basis set group => 3 Atom 220H basis set group => 3 Atom 221H basis set group => 3 Atom 222H basis set group => 3 Atom 223H basis set group => 3 Atom 224H basis set group => 3 Atom 225H basis set group => 3 Atom 226H basis set group => 3 Atom 227H basis set group => 3 Atom 228H basis set group => 3 Atom 229H basis set group => 3 Atom 230H basis set group => 3 Atom 231H basis set group => 3 Atom 232H basis set group => 3 Atom 233H basis set group => 3 Atom 234H basis set group => 3 Atom 235H basis set group => 3 Atom 236H basis set group => 3 Atom 237H basis set group => 3 Atom 238H basis set group => 3 Atom 239H basis set group => 3 Atom 240H basis set group => 3 Atom 241H basis set group => 3 Atom 242H basis set group => 3 Atom 243H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 2 Type O : 16s13p12d7f3g contracted to 16s13p12d7f3g pattern {1111111111111111/1111111111111/111111111111/1111111/111} Group 3 Type H : 11s4p3d2f contracted to 11s4p3d2f pattern {11111111111/1111/111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10O basis set group => 2 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 1 Atom 28O basis set group => 2 Atom 29C basis set group => 1 Atom 30O basis set group => 2 Atom 31C basis set group => 1 Atom 32O basis set group => 2 Atom 33C basis set group => 1 Atom 34O basis set group => 2 Atom 35C basis set group => 1 Atom 36O basis set group => 2 Atom 37C basis set group => 1 Atom 38O basis set group => 2 Atom 39C basis set group => 1 Atom 40O basis set group => 2 Atom 41C basis set group => 1 Atom 42O basis set group => 2 Atom 43C basis set group => 1 Atom 44O basis set group => 2 Atom 45C basis set group => 1 Atom 46O basis set group => 2 Atom 47C basis set group => 1 Atom 48O basis set group => 2 Atom 49C basis set group => 1 Atom 50O basis set group => 2 Atom 51C basis set group => 1 Atom 52O basis set group => 2 Atom 53C basis set group => 1 Atom 54O basis set group => 2 Atom 55C basis set group => 1 Atom 56O basis set group => 2 Atom 57C basis set group => 1 Atom 58O basis set group => 2 Atom 59C basis set group => 1 Atom 60O basis set group => 2 Atom 61C basis set group => 1 Atom 62O basis set group => 2 Atom 63C basis set group => 1 Atom 64O basis set group => 2 Atom 65C basis set group => 1 Atom 66O basis set group => 2 Atom 67C basis set group => 1 Atom 68O basis set group => 2 Atom 69C basis set group => 1 Atom 70O basis set group => 2 Atom 71C basis set group => 1 Atom 72O basis set group => 2 Atom 73C basis set group => 1 Atom 74O basis set group => 2 Atom 75C basis set group => 1 Atom 76O basis set group => 2 Atom 77C basis set group => 1 Atom 78O basis set group => 2 Atom 79C basis set group => 1 Atom 80O basis set group => 2 Atom 81C basis set group => 1 Atom 82O basis set group => 2 Atom 83C basis set group => 1 Atom 84O basis set group => 2 Atom 85C basis set group => 1 Atom 86O basis set group => 2 Atom 87C basis set group => 1 Atom 88O basis set group => 2 Atom 89C basis set group => 1 Atom 90O basis set group => 2 Atom 91C basis set group => 1 Atom 92O basis set group => 2 Atom 93C basis set group => 1 Atom 94O basis set group => 2 Atom 95C basis set group => 1 Atom 96O basis set group => 2 Atom 97C basis set group => 1 Atom 98O basis set group => 2 Atom 99C basis set group => 1 Atom 100O basis set group => 2 Atom 101C basis set group => 1 Atom 102O basis set group => 2 Atom 103C basis set group => 1 Atom 104O basis set group => 2 Atom 105C basis set group => 1 Atom 106O basis set group => 2 Atom 107C basis set group => 1 Atom 108O basis set group => 2 Atom 109C basis set group => 1 Atom 110O basis set group => 2 Atom 111C basis set group => 1 Atom 112C basis set group => 1 Atom 113C basis set group => 1 Atom 114C basis set group => 1 Atom 115C basis set group => 1 Atom 116C basis set group => 1 Atom 117C basis set group => 1 Atom 118C basis set group => 1 Atom 119C basis set group => 1 Atom 120C basis set group => 1 Atom 121C basis set group => 1 Atom 122C basis set group => 1 Atom 123C basis set group => 1 Atom 124C basis set group => 1 Atom 125C basis set group => 1 Atom 126C basis set group => 1 Atom 127C basis set group => 1 Atom 128C basis set group => 1 Atom 129C basis set group => 1 Atom 130C basis set group => 1 Atom 131C basis set group => 1 Atom 132H basis set group => 3 Atom 133H basis set group => 3 Atom 134H basis set group => 3 Atom 135H basis set group => 3 Atom 136H basis set group => 3 Atom 137H basis set group => 3 Atom 138H basis set group => 3 Atom 139H basis set group => 3 Atom 140H basis set group => 3 Atom 141H basis set group => 3 Atom 142H basis set group => 3 Atom 143H basis set group => 3 Atom 144H basis set group => 3 Atom 145H basis set group => 3 Atom 146H basis set group => 3 Atom 147H basis set group => 3 Atom 148H basis set group => 3 Atom 149H basis set group => 3 Atom 150H basis set group => 3 Atom 151H basis set group => 3 Atom 152H basis set group => 3 Atom 153H basis set group => 3 Atom 154H basis set group => 3 Atom 155H basis set group => 3 Atom 156H basis set group => 3 Atom 157H basis set group => 3 Atom 158H basis set group => 3 Atom 159H basis set group => 3 Atom 160H basis set group => 3 Atom 161H basis set group => 3 Atom 162H basis set group => 3 Atom 163H basis set group => 3 Atom 164H basis set group => 3 Atom 165H basis set group => 3 Atom 166H basis set group => 3 Atom 167H basis set group => 3 Atom 168H basis set group => 3 Atom 169H basis set group => 3 Atom 170H basis set group => 3 Atom 171H basis set group => 3 Atom 172H basis set group => 3 Atom 173H basis set group => 3 Atom 174H basis set group => 3 Atom 175H basis set group => 3 Atom 176H basis set group => 3 Atom 177H basis set group => 3 Atom 178H basis set group => 3 Atom 179H basis set group => 3 Atom 180H basis set group => 3 Atom 181H basis set group => 3 Atom 182H basis set group => 3 Atom 183H basis set group => 3 Atom 184H basis set group => 3 Atom 185H basis set group => 3 Atom 186H basis set group => 3 Atom 187H basis set group => 3 Atom 188H basis set group => 3 Atom 189H basis set group => 3 Atom 190H basis set group => 3 Atom 191H basis set group => 3 Atom 192H basis set group => 3 Atom 193H basis set group => 3 Atom 194H basis set group => 3 Atom 195H basis set group => 3 Atom 196H basis set group => 3 Atom 197H basis set group => 3 Atom 198H basis set group => 3 Atom 199H basis set group => 3 Atom 200H basis set group => 3 Atom 201H basis set group => 3 Atom 202H basis set group => 3 Atom 203H basis set group => 3 Atom 204H basis set group => 3 Atom 205H basis set group => 3 Atom 206H basis set group => 3 Atom 207H basis set group => 3 Atom 208H basis set group => 3 Atom 209H basis set group => 3 Atom 210H basis set group => 3 Atom 211H basis set group => 3 Atom 212H basis set group => 3 Atom 213H basis set group => 3 Atom 214H basis set group => 3 Atom 215H basis set group => 3 Atom 216H basis set group => 3 Atom 217H basis set group => 3 Atom 218H basis set group => 3 Atom 219H basis set group => 3 Atom 220H basis set group => 3 Atom 221H basis set group => 3 Atom 222H basis set group => 3 Atom 223H basis set group => 3 Atom 224H basis set group => 3 Atom 225H basis set group => 3 Atom 226H basis set group => 3 Atom 227H basis set group => 3 Atom 228H basis set group => 3 Atom 229H basis set group => 3 Atom 230H basis set group => 3 Atom 231H basis set group => 3 Atom 232H basis set group => 3 Atom 233H basis set group => 3 Atom 234H basis set group => 3 Atom 235H basis set group => 3 Atom 236H basis set group => 3 Atom 237H basis set group => 3 Atom 238H basis set group => 3 Atom 239H basis set group => 3 Atom 240H basis set group => 3 Atom 241H basis set group => 3 Atom 242H basis set group => 3 Atom 243H basis set group => 3 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------ Reading SHARK input file .\i_complexo_int.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 244 Number of basis functions ... 5388 Number of shells ... 2044 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 28812 # of shells in Aux-J ... 8476 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 28812 # of shells in Aux-JK ... 8476 Maximum angular momentum in Aux-JK ... 4 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 28812 # of shells in Aux-C ... 8476 Maximum angular momentum in Aux-C ... 4 Auxiliary 'external' fitting basis ... NOT available Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 7.5 sec) Dimension = 2044 Organizing shell pair data ... done ( 10.4 sec) Shell pair information Total number of shell pairs ... 2089990 Shell pairs after pre-screening ... 632010 Total number of primitive shell pairs ... 5595776 Primitive shell pairs kept ... 1027788 la=0 lb=0: 156917 shell pairs la=1 lb=0: 197081 shell pairs la=1 lb=1: 62391 shell pairs la=2 lb=0: 92090 shell pairs la=2 lb=1: 57202 shell pairs la=2 lb=2: 11673 shell pairs la=3 lb=0: 28695 shell pairs la=3 lb=1: 17836 shell pairs la=3 lb=2: 7000 shell pairs la=3 lb=3: 1125 shell pairs Calculating one electron integrals ... done ( 9.5 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done (745.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp... done (734.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done (734.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32491.541049650863 Eh SHARK setup successfully completed in 2264.7 seconds Maximum memory used throughout the entire GTOINT-calculation: 13610.9 MB ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 28812 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... .\i_complexo_int Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 910 Basis Dimension Dim .... 5388 Nuclear Repulsion ENuc .... 32491.5410496509 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.949e-06 Time for diagonalization ... 55.394 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 47.195 sec Total time needed ... 102.615 sec Time for model grid setup = 32.967 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 176.8 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 24.2 sec) promolecular density results # of electrons = 909.981183552 EX = -766.183144045 EC = -31.564322019 EX+EC = -797.747466064 Transforming the Hamiltonian ... done ( 44.5 sec) Diagonalizing the Hamiltonian ... done ( 56.5 sec) Back transforming the eigenvectors ... done ( 24.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 362.2 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 2653339 Total number of batches ... 41581 Average number of points per batch ... 63 Average number of grid points per atom ... 10874 Time for grid setup = 334.104 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 284227 Total number of batches ... 4569 Average number of points per batch ... 62 Average number of grid points per atom ... 1165 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 612709 Total number of batches ... 9699 Average number of points per batch ... 63 Average number of grid points per atom ... 2511 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 1151318 Total number of batches ... 18124 Average number of points per batch ... 63 Average number of grid points per atom ... 4719 UseSFitting ... on Time for X-Grid setup = 730.809 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -6088.6398213763 0.000000000000 0.69920006 0.00055771 0.2748866 0.7000 1 -6090.2125280831 -1.572706706799 0.66009560 0.00048684 0.1122740 0.7000 ***Turning on DIIS*** 2 -6090.7892172269 -0.576689143762 0.81195748 0.00064584 0.0401824 0.0000 3 -6091.7720290505 -0.982811823572 0.62661423 0.00043477 0.0634255 0.0000 4 -6091.9549456729 -0.182916622465 0.16534445 0.00011670 0.0174782 0.0000 5 -6091.9644563052 -0.009510632272 0.04941197 0.00004060 0.0103110 0.0000 6 -6091.9654246302 -0.000968325036 0.01641556 0.00001294 0.0038563 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -6091.96546217 -0.0000375415 0.000263 0.000263 0.005284 0.000004 *** Restarting incremental Fock matrix formation *** 8 -6091.96548450 -0.0000223245 0.000038 0.000205 0.003724 0.000005 9 -6091.96548371 0.0000007878 0.000153 0.000225 0.000847 0.000002 10 -6091.96548339 0.0000003188 0.000075 0.000129 0.001608 0.000002 11 -6091.96548409 -0.0000007036 0.000046 0.000079 0.000742 0.000001 12 -6091.96548497 -0.0000008775 0.000009 0.000037 0.001884 0.000001 13 -6091.96548179 0.0000031786 0.000016 0.000028 0.001102 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Old exchange energy = -155.650412859 Eh New exchange energy = -155.650404632 Eh Exchange energy change after final integration = 0.000008227 Eh Total energy after final integration = -6091.965474597 Eh Final COS-X integration done in = 16994.446 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -6091.96547460 Eh -165770.80819 eV Components: Nuclear Repulsion : 32491.54104965 Eh 884139.78076 eV Electronic Energy : -38583.50652425 Eh -1049910.58895 eV One Electron Energy: -73190.90523283 Eh -1991625.78368 eV Two Electron Energy: 34607.39870859 Eh 941715.19474 eV Max COSX asymmetry : 0.00000164 Eh 0.00004 eV Virial components: Potential Energy : -12156.12699139 Eh -330785.03222 eV Kinetic Energy : 6064.16151680 Eh 165014.22403 eV Virial Ratio : 2.00458496 DFT components: N(Alpha) : 455.000096917707 electrons N(Beta) : 455.000096917707 electrons N(Total) : 910.000193835415 electrons E(X) : -618.866741234311 Eh E(C) : -36.990818966883 Eh E(XC) : -655.857560201193 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0315e-06 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9976e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9155e-18 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.2197e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3809e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (.\i_complexo_int.gbw) **** **** DENSITY .\i_complexo_int.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (.\i_complexo_int.en.tmp) **** **** THE GBW FILE WAS UPDATED (.\i_complexo_int.gbw) **** **** DENSITY .\i_complexo_int.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.172588 -521.7126 1 2.0000 -19.165164 -521.5106 2 2.0000 -19.164185 -521.4840 3 2.0000 -19.164095 -521.4815 4 2.0000 -19.161480 -521.4104 5 2.0000 -19.158122 -521.3190 6 2.0000 -19.156819 -521.2835 7 2.0000 -19.156535 -521.2758 8 2.0000 -19.156228 -521.2675 9 2.0000 -19.155291 -521.2420 10 2.0000 -19.152257 -521.1594 11 2.0000 -19.151953 -521.1511 12 2.0000 -19.150565 -521.1134 13 2.0000 -19.150316 -521.1066 14 2.0000 -19.149724 -521.0905 15 2.0000 -19.147851 -521.0395 16 2.0000 -19.144046 -520.9360 17 2.0000 -19.142259 -520.8874 18 2.0000 -19.141942 -520.8787 19 2.0000 -19.140553 -520.8409 20 2.0000 -19.138768 -520.7924 21 2.0000 -19.138727 -520.7912 22 2.0000 -19.138710 -520.7908 23 2.0000 -19.135803 -520.7117 24 2.0000 -19.133934 -520.6608 25 2.0000 -19.132360 -520.6180 26 2.0000 -19.131206 -520.5866 27 2.0000 -19.130561 -520.5690 28 2.0000 -19.126858 -520.4683 29 2.0000 -19.126453 -520.4573 30 2.0000 -19.125482 -520.4308 31 2.0000 -19.124955 -520.4165 32 2.0000 -19.124471 -520.4033 33 2.0000 -19.124399 -520.4013 34 2.0000 -19.124300 -520.3987 35 2.0000 -19.123985 -520.3901 36 2.0000 -19.123500 -520.3769 37 2.0000 -19.122708 -520.3553 38 2.0000 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0.0000 7.252873 197.3607 5185 0.0000 7.257410 197.4842 5186 0.0000 7.260005 197.5548 5187 0.0000 7.313676 199.0152 5188 0.0000 7.325314 199.3319 5189 0.0000 7.328547 199.4199 5190 0.0000 7.340920 199.7566 5191 0.0000 7.345275 199.8751 5192 0.0000 7.356080 200.1691 5193 0.0000 7.357113 200.1972 5194 0.0000 7.359630 200.2657 5195 0.0000 7.365411 200.4230 5196 0.0000 7.366479 200.4521 5197 0.0000 7.372426 200.6139 5198 0.0000 7.375002 200.6840 5199 0.0000 7.377716 200.7579 5200 0.0000 7.381454 200.8596 5201 0.0000 7.382875 200.8982 5202 0.0000 7.383185 200.9067 5203 0.0000 7.390909 201.1168 5204 0.0000 7.397512 201.2965 5205 0.0000 7.403111 201.4489 5206 0.0000 7.408027 201.5827 5207 0.0000 7.417537 201.8414 5208 0.0000 7.420503 201.9222 5209 0.0000 7.423540 202.0048 5210 0.0000 7.424535 202.0319 5211 0.0000 7.425997 202.0716 5212 0.0000 7.429140 202.1572 5213 0.0000 7.433385 202.2727 5214 0.0000 7.435541 202.3314 5215 0.0000 7.438703 202.4174 5216 0.0000 7.439788 202.4469 5217 0.0000 7.442827 202.5296 5218 0.0000 7.444239 202.5681 5219 0.0000 7.446101 202.6187 5220 0.0000 7.450145 202.7288 5221 0.0000 7.452244 202.7859 5222 0.0000 7.454214 202.8395 5223 0.0000 7.460970 203.0233 5224 0.0000 7.463246 203.0853 5225 0.0000 7.465808 203.1550 5226 0.0000 7.468986 203.2414 5227 0.0000 7.470080 203.2712 5228 0.0000 7.471064 203.2980 5229 0.0000 7.477726 203.4793 5230 0.0000 7.481469 203.5811 5231 0.0000 7.481952 203.5943 5232 0.0000 7.483218 203.6287 5233 0.0000 7.485007 203.6774 5234 0.0000 7.492860 203.8911 5235 0.0000 7.494493 203.9355 5236 0.0000 7.496710 203.9958 5237 0.0000 7.499689 204.0769 5238 0.0000 7.500404 204.0964 5239 0.0000 7.500804 204.1073 5240 0.0000 7.502344 204.1492 5241 0.0000 7.504661 204.2122 5242 0.0000 7.511610 204.4013 5243 0.0000 7.515725 204.5133 5244 0.0000 7.518660 204.5931 5245 0.0000 7.523576 204.7269 5246 0.0000 7.526401 204.8038 5247 0.0000 7.529935 204.9000 5248 0.0000 7.533990 205.0103 5249 0.0000 7.535064 205.0395 5250 0.0000 7.537880 205.1161 5251 0.0000 7.539400 205.1575 5252 0.0000 7.550932 205.4713 5253 0.0000 7.553495 205.5411 5254 0.0000 7.555831 205.6046 5255 0.0000 7.559960 205.7170 5256 0.0000 7.573228 206.0780 5257 0.0000 7.574614 206.1157 5258 0.0000 7.590924 206.5595 5259 0.0000 7.592889 206.6130 5260 0.0000 7.600228 206.8127 5261 0.0000 7.603013 206.8885 5262 0.0000 7.610006 207.0788 5263 0.0000 7.615155 207.2189 5264 0.0000 7.622919 207.4302 5265 0.0000 7.625955 207.5128 5266 0.0000 7.641129 207.9257 5267 0.0000 7.643955 208.0026 5268 0.0000 7.652516 208.2356 5269 0.0000 7.660074 208.4412 5270 0.0000 7.667992 208.6567 5271 0.0000 7.674511 208.8341 5272 0.0000 22.884874 622.7291 5273 0.0000 22.946317 624.4010 5274 0.0000 22.961486 624.8138 5275 0.0000 22.974829 625.1769 5276 0.0000 22.990784 625.6110 5277 0.0000 22.993305 625.6796 5278 0.0000 23.008131 626.0831 5279 0.0000 23.022468 626.4732 5280 0.0000 23.026517 626.5834 5281 0.0000 23.030047 626.6794 5282 0.0000 23.041780 626.9987 5283 0.0000 23.047630 627.1579 5284 0.0000 23.064761 627.6241 5285 0.0000 23.071665 627.8119 5286 0.0000 23.079484 628.0247 5287 0.0000 23.099170 628.5604 5288 0.0000 23.112042 628.9106 5289 0.0000 23.117988 629.0724 5290 0.0000 23.125330 629.2722 5291 0.0000 23.127842 629.3406 5292 0.0000 23.130015 629.3997 5293 0.0000 23.133937 629.5064 5294 0.0000 23.143885 629.7771 5295 0.0000 23.144825 629.8027 5296 0.0000 23.154538 630.0670 5297 0.0000 23.158009 630.1615 5298 0.0000 23.164446 630.3366 5299 0.0000 23.174290 630.6045 5300 0.0000 23.179467 630.7454 5301 0.0000 23.185684 630.9145 5302 0.0000 23.193940 631.1392 5303 0.0000 23.209988 631.5759 5304 0.0000 23.223130 631.9335 5305 0.0000 23.224620 631.9740 5306 0.0000 23.237874 632.3347 5307 0.0000 23.255241 632.8073 5308 0.0000 23.261860 632.9874 5309 0.0000 23.277119 633.4026 5310 0.0000 23.279325 633.4626 5311 0.0000 23.285989 633.6440 5312 0.0000 23.290704 633.7723 5313 0.0000 23.296791 633.9379 5314 0.0000 23.305875 634.1851 5315 0.0000 23.312312 634.3603 5316 0.0000 23.328790 634.8086 5317 0.0000 23.332022 634.8966 5318 0.0000 23.345371 635.2598 5319 0.0000 23.349945 635.3843 5320 0.0000 23.368237 635.8821 5321 0.0000 23.374731 636.0588 5322 0.0000 23.382332 636.2656 5323 0.0000 23.410313 637.0270 5324 0.0000 23.416895 637.2061 5325 0.0000 23.430598 637.5790 5326 0.0000 23.448993 638.0795 5327 0.0000 23.452231 638.1676 5328 0.0000 23.468806 638.6187 5329 0.0000 23.481498 638.9641 5330 0.0000 23.488697 639.1599 5331 0.0000 23.494498 639.3178 5332 0.0000 23.498038 639.4141 5333 0.0000 23.510996 639.7667 5334 0.0000 23.522067 640.0680 5335 0.0000 23.548985 640.8005 5336 0.0000 23.563593 641.1980 5337 0.0000 23.566627 641.2805 5338 0.0000 23.584799 641.7750 5339 0.0000 23.621545 642.7749 5340 0.0000 23.631700 643.0512 5341 0.0000 23.696799 644.8227 5342 0.0000 23.780899 647.1112 5343 0.0000 23.866441 649.4389 5344 0.0000 23.950594 651.7288 5345 0.0000 44.042387 1198.4543 5346 0.0000 44.058230 1198.8854 5347 0.0000 44.102973 1200.1029 5348 0.0000 44.141575 1201.1533 5349 0.0000 44.145508 1201.2603 5350 0.0000 44.146141 1201.2776 5351 0.0000 44.161791 1201.7034 5352 0.0000 44.178925 1202.1697 5353 0.0000 44.207348 1202.9431 5354 0.0000 44.216485 1203.1917 5355 0.0000 44.229836 1203.5550 5356 0.0000 44.235318 1203.7042 5357 0.0000 44.247280 1204.0297 5358 0.0000 44.251916 1204.1559 5359 0.0000 44.265476 1204.5248 5360 0.0000 44.272943 1204.7280 5361 0.0000 44.277516 1204.8525 5362 0.0000 44.295994 1205.3553 5363 0.0000 44.309307 1205.7175 5364 0.0000 44.320416 1206.0198 5365 0.0000 44.332740 1206.3552 5366 0.0000 44.344318 1206.6702 5367 0.0000 44.348094 1206.7730 5368 0.0000 44.378770 1207.6077 5369 0.0000 44.391581 1207.9563 5370 0.0000 44.408635 1208.4204 5371 0.0000 44.438648 1209.2371 5372 0.0000 44.454941 1209.6804 5373 0.0000 44.473656 1210.1897 5374 0.0000 44.553530 1212.3632 5375 0.0000 44.558502 1212.4985 5376 0.0000 44.572600 1212.8821 5377 0.0000 44.582770 1213.1589 5378 0.0000 44.611611 1213.9436 5379 0.0000 44.659897 1215.2576 5380 0.0000 44.667979 1215.4775 5381 0.0000 44.684399 1215.9243 5382 0.0000 44.711602 1216.6645 5383 0.0000 44.722477 1216.9605 5384 0.0000 44.735444 1217.3133 5385 0.0000 44.770354 1218.2633 5386 0.0000 44.791648 1218.8427 5387 0.0000 44.805877 1219.2299 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.101121 1 C : 0.013614 2 C : 0.098715 3 C : -0.209441 4 C : 0.022446 5 C : -0.292175 6 C : -0.345731 7 C : -0.241555 8 C : -0.289191 9 C : 0.227901 10 O : -0.338751 11 H : 0.045319 12 H : 0.083804 13 H : 0.042113 14 H : 0.077209 15 H : 0.093286 16 H : 0.117088 17 H : 0.088189 18 H : 0.110358 19 H : 0.095798 20 H : 0.080727 21 H : 0.073489 22 H : 0.074673 23 H : 0.068306 24 H : 0.102018 25 H : 0.154882 26 H : 0.024889 27 C : 0.135418 28 O : -0.431118 29 C : 0.127153 30 O : -0.448357 31 C : 0.177824 32 O : -0.440736 33 C : 0.146981 34 O : -0.464043 35 C : 0.179250 36 O : -0.468130 37 C : 0.117183 38 O : -0.459443 39 C : 0.193460 40 O : -0.468305 41 C : 0.144643 42 O : -0.401251 43 C : 0.256742 44 O : -0.361261 45 C : 0.160183 46 O : -0.390537 47 C : 0.071405 48 O : -0.378437 49 C : 0.044295 50 O : -0.341866 51 C : -0.000054 52 O : -0.420955 53 C : 0.108300 54 O : -0.369188 55 C : 0.291344 56 O : -0.366588 57 C : 0.322377 58 O : -0.353577 59 C : 0.166101 60 O : -0.402708 61 C : 0.127914 62 O : -0.381358 63 C : 0.407142 64 O : -0.380919 65 C : 0.364098 66 O : -0.382961 67 C : 0.143284 68 O : -0.378451 69 C : 0.136625 70 O : -0.359361 71 C : 0.284495 72 O : -0.341169 73 C : 0.358923 74 O : -0.378253 75 C : 0.355877 76 O : -0.360506 77 C : 0.164841 78 O : -0.351622 79 C : 0.142417 80 O : -0.366655 81 C : 0.143458 82 O : -0.379925 83 C : 0.091372 84 O : -0.382148 85 C : 0.030220 86 O : -0.368267 87 C : 0.036219 88 O : -0.363401 89 C : 0.053280 90 O : -0.379521 91 C : 0.140353 92 O : -0.351366 93 C : 0.109682 94 O : -0.367645 95 C : 0.050992 96 O : -0.345209 97 C : -0.065135 98 O : -0.352622 99 C : -0.004752 100 O : -0.339451 101 C : -0.060775 102 O : -0.344614 103 C : -0.016754 104 O : -0.363007 105 C : -0.057993 106 O : -0.357419 107 C : -0.003913 108 O : -0.343475 109 C : -0.074996 110 O : -0.336378 111 C : -0.049859 112 C : 0.000941 113 C : -0.011725 114 C : -0.041271 115 C : 0.032668 116 C : -0.013400 117 C : 0.019203 118 C : 0.208281 119 C : 0.157417 120 C : 0.179440 121 C : 0.267207 122 C : 0.196962 123 C : 0.183440 124 C : 0.151197 125 C : -0.285160 126 C : -0.256287 127 C : -0.289575 128 C : -0.298802 129 C : -0.265301 130 C : -0.286534 131 C : -0.272458 132 H : 0.187307 133 H : 0.190070 134 H : 0.190204 135 H : 0.211600 136 H : 0.200952 137 H : 0.199869 138 H : 0.181906 139 H : 0.190115 140 H : 0.194027 141 H : 0.194270 142 H : 0.195570 143 H : 0.189896 144 H : 0.193988 145 H : 0.198959 146 H : 0.175309 147 H : 0.179702 148 H : 0.170511 149 H : 0.208588 150 H : 0.182857 151 H : 0.181918 152 H : 0.177801 153 H : 0.077484 154 H : 0.102182 155 H : 0.058752 156 H : 0.092360 157 H : 0.093566 158 H : 0.084889 159 H : 0.091540 160 H : 0.036812 161 H : -0.016817 162 H : 0.047534 163 H : 0.052757 164 H : 0.106658 165 H : 0.116456 166 H : 0.041631 167 H : 0.113702 168 H : 0.094101 169 H : 0.105941 170 H : 0.102559 171 H : 0.123235 172 H : 0.121835 173 H : 0.034998 174 H : 0.083982 175 H : 0.104717 176 H : 0.119681 177 H : 0.114813 178 H : 0.075762 179 H : 0.053050 180 H : 0.122682 181 H : 0.081716 182 H : 0.063302 183 H : 0.092428 184 H : 0.079838 185 H : 0.106062 186 H : 0.099422 187 H : 0.100288 188 H : 0.111557 189 H : 0.114029 190 H : 0.014836 191 H : 0.099705 192 H : 0.118128 193 H : 0.096123 194 H : 0.103233 195 H : 0.076479 196 H : 0.068921 197 H : 0.075841 198 H : 0.109570 199 H : 0.108951 200 H : 0.068768 201 H : 0.116410 202 H : 0.053060 203 H : 0.106192 204 H : 0.047820 205 H : 0.089817 206 H : 0.074526 207 H : 0.073459 208 H : 0.068986 209 H : 0.104713 210 H : 0.068857 211 H : 0.080218 212 H : 0.078683 213 H : 0.044612 214 H : 0.091568 215 H : 0.071036 216 H : 0.077846 217 H : 0.045113 218 H : 0.068343 219 H : 0.002360 220 H : 0.011266 221 H : 0.062066 222 H : 0.050866 223 H : 0.094286 224 H : 0.067669 225 H : 0.087432 226 H : 0.074103 227 H : 0.090432 228 H : 0.075076 229 H : 0.095361 230 H : 0.067285 231 H : 0.086309 232 H : 0.070732 233 H : 0.088683 234 H : 0.103164 235 H : 0.064189 236 H : 0.066675 237 H : 0.085695 238 H : 0.083799 239 H : 0.084708 240 H : 0.082628 241 H : 0.089379 242 H : 0.060613 243 H : 0.071964 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.214847 s : 3.214847 pz : 0.901315 p : 2.785200 px : 0.993919 py : 0.889966 dz2 : 0.020192 d : 0.095375 dxz : 0.013099 dyz : 0.027973 dx2y2 : 0.018703 dxy : 0.015408 f0 : 0.000855 f : 0.005700 f+1 : 0.000721 f-1 : 0.001038 f+2 : 0.001151 f-2 : 0.001007 f+3 : 0.000510 f-3 : 0.000419 1 C s : 3.128822 s : 3.128822 pz : 0.899869 p : 2.753440 px : 0.851971 py : 1.001600 dz2 : 0.012898 d : 0.098426 dxz : 0.024404 dyz : 0.024971 dx2y2 : 0.019583 dxy : 0.016570 f0 : 0.000904 f : 0.005698 f+1 : 0.001024 f-1 : 0.000531 f+2 : 0.001295 f-2 : 0.000525 f+3 : 0.000670 f-3 : 0.000748 2 C s : 3.268793 s : 3.268793 pz : 0.859296 p : 2.480379 px : 0.807564 py : 0.813518 dz2 : 0.026748 d : 0.143012 dxz : 0.023833 dyz : 0.026957 dx2y2 : 0.034323 dxy : 0.031151 f0 : 0.001150 f : 0.009101 f+1 : 0.001057 f-1 : 0.001141 f+2 : 0.001171 f-2 : 0.001885 f+3 : 0.001130 f-3 : 0.001567 3 C s : 3.244405 s : 3.244405 pz : 1.007922 p : 2.863383 px : 0.889083 py : 0.966378 dz2 : 0.004997 d : 0.094750 dxz : 0.017146 dyz : 0.012772 dx2y2 : 0.028562 dxy : 0.031273 f0 : 0.001063 f : 0.006904 f+1 : 0.000655 f-1 : 0.000373 f+2 : 0.000695 f-2 : 0.000894 f+3 : 0.001157 f-3 : 0.002068 4 C s : 3.237752 s : 3.237752 pz : 0.939393 p : 2.591870 px : 0.839597 py : 0.812880 dz2 : 0.008092 d : 0.138915 dxz : 0.022078 dyz : 0.025616 dx2y2 : 0.041796 dxy : 0.041333 f0 : 0.001207 f : 0.009018 f+1 : 0.000748 f-1 : 0.000588 f+2 : 0.000967 f-2 : 0.001252 f+3 : 0.001585 f-3 : 0.002671 5 C s : 3.302111 s : 3.302111 pz : 0.933813 p : 2.928884 px : 0.940355 py : 1.054716 dz2 : 0.017934 d : 0.057620 dxz : 0.008788 dyz : 0.005580 dx2y2 : 0.007028 dxy : 0.018290 f0 : 0.000428 f : 0.003560 f+1 : 0.001044 f-1 : 0.000348 f+2 : 0.000382 f-2 : 0.000569 f+3 : 0.000499 f-3 : 0.000291 6 C s : 3.297748 s : 3.297748 pz : 1.006335 p : 2.956317 px : 1.039529 py : 0.910452 dz2 : 0.012236 d : 0.084746 dxz : 0.019716 dyz : 0.018241 dx2y2 : 0.023518 dxy : 0.011035 f0 : 0.000584 f : 0.006919 f+1 : 0.000611 f-1 : 0.001059 f+2 : 0.000816 f-2 : 0.001411 f+3 : 0.001074 f-3 : 0.001363 7 C s : 3.256783 s : 3.256783 pz : 1.001532 p : 2.918631 px : 0.870660 py : 1.046438 dz2 : 0.006977 d : 0.062546 dxz : 0.019186 dyz : 0.010914 dx2y2 : 0.011377 dxy : 0.014093 f0 : 0.000222 f : 0.003596 f+1 : 0.000638 f-1 : 0.000375 f+2 : 0.000769 f-2 : 0.000227 f+3 : 0.000639 f-3 : 0.000727 8 C s : 3.263164 s : 3.263164 pz : 0.994138 p : 2.959823 px : 1.058899 py : 0.906786 dz2 : 0.011051 d : 0.062484 dxz : 0.010466 dyz : 0.011502 dx2y2 : 0.008274 dxy : 0.021192 f0 : 0.000465 f : 0.003719 f+1 : 0.000596 f-1 : 0.000311 f+2 : 0.000390 f-2 : 0.000318 f+3 : 0.000684 f-3 : 0.000954 9 C s : 3.105067 s : 3.105067 pz : 0.955697 p : 2.457213 px : 0.738679 py : 0.762837 dz2 : 0.046991 d : 0.194027 dxz : 0.025810 dyz : 0.048477 dx2y2 : 0.043377 dxy : 0.029372 f0 : 0.001254 f : 0.015792 f+1 : 0.000821 f-1 : 0.004398 f+2 : 0.001922 f-2 : 0.002520 f+3 : 0.002030 f-3 : 0.002847 10 O s : 3.879488 s : 3.879488 pz : 1.674984 p : 4.428912 px : 1.328081 py : 1.425847 dz2 : 0.004056 d : 0.028736 dxz : 0.002664 dyz : 0.007095 dx2y2 : 0.007655 dxy : 0.007266 f0 : 0.000147 f : 0.001616 f+1 : 0.000088 f-1 : 0.000342 f+2 : 0.000236 f-2 : 0.000241 f+3 : 0.000204 f-3 : 0.000358 11 H s : 0.911037 s : 0.911037 pz : 0.011154 p : 0.041704 px : 0.017894 py : 0.012655 dz2 : 0.000160 d : 0.001941 dxz : 0.000734 dyz : 0.000145 dx2y2 : 0.000300 dxy : 0.000601 12 H s : 0.877215 s : 0.877215 pz : 0.010891 p : 0.037010 px : 0.011058 py : 0.015061 dz2 : 0.000494 d : 0.001971 dxz : 0.000240 dyz : 0.000332 dx2y2 : 0.000565 dxy : 0.000341 13 H s : 0.916198 s : 0.916198 pz : 0.013211 p : 0.039780 px : 0.012122 py : 0.014447 dz2 : 0.000442 d : 0.001909 dxz : 0.000239 dyz : 0.000312 dx2y2 : 0.000474 dxy : 0.000442 14 H s : 0.876613 s : 0.876613 pz : 0.018256 p : 0.044162 px : 0.012393 py : 0.013513 dz2 : 0.000635 d : 0.002016 dxz : 0.000381 dyz : 0.000180 dx2y2 : 0.000334 dxy : 0.000485 15 H s : 0.867547 s : 0.867547 pz : 0.012369 p : 0.037341 px : 0.011015 py : 0.013958 dz2 : 0.000096 d : 0.001826 dxz : 0.000125 dyz : 0.000608 dx2y2 : 0.000619 dxy : 0.000378 16 H s : 0.842273 s : 0.842273 pz : 0.015383 p : 0.038909 px : 0.012673 py : 0.010853 dz2 : 0.000472 d : 0.001730 dxz : 0.000434 dyz : 0.000493 dx2y2 : 0.000136 dxy : 0.000196 17 H s : 0.873922 s : 0.873922 pz : 0.009990 p : 0.036175 px : 0.011626 py : 0.014559 dz2 : 0.000071 d : 0.001715 dxz : 0.000220 dyz : 0.000591 dx2y2 : 0.000490 dxy : 0.000343 18 H s : 0.849287 s : 0.849287 pz : 0.011265 p : 0.038478 px : 0.014575 py : 0.012639 dz2 : 0.000122 d : 0.001877 dxz : 0.000518 dyz : 0.000303 dx2y2 : 0.000801 dxy : 0.000134 19 H s : 0.866935 s : 0.866935 pz : 0.012418 p : 0.035547 px : 0.010834 py : 0.012295 dz2 : 0.000531 d : 0.001719 dxz : 0.000515 dyz : 0.000152 dx2y2 : 0.000292 dxy : 0.000230 20 H s : 0.879165 s : 0.879165 pz : 0.014775 p : 0.038379 px : 0.011990 py : 0.011615 dz2 : 0.000610 d : 0.001729 dxz : 0.000159 dyz : 0.000368 dx2y2 : 0.000379 dxy : 0.000214 21 H s : 0.888782 s : 0.888782 pz : 0.010765 p : 0.035933 px : 0.010919 py : 0.014249 dz2 : 0.000140 d : 0.001796 dxz : 0.000128 dyz : 0.000582 dx2y2 : 0.000369 dxy : 0.000578 22 H s : 0.885927 s : 0.885927 pz : 0.012892 p : 0.037660 px : 0.013659 py : 0.011109 dz2 : 0.000611 d : 0.001740 dxz : 0.000120 dyz : 0.000264 dx2y2 : 0.000336 dxy : 0.000409 23 H s : 0.892291 s : 0.892291 pz : 0.014262 p : 0.037627 px : 0.011653 py : 0.011712 dz2 : 0.000415 d : 0.001777 dxz : 0.000423 dyz : 0.000658 dx2y2 : 0.000105 dxy : 0.000177 24 H s : 0.851663 s : 0.851663 pz : 0.011350 p : 0.044440 px : 0.015860 py : 0.017231 dz2 : 0.000075 d : 0.001878 dxz : 0.000454 dyz : 0.000340 dx2y2 : 0.000907 dxy : 0.000103 25 H s : 0.799228 s : 0.799228 pz : 0.018672 p : 0.044005 px : 0.014650 py : 0.010683 dz2 : 0.000601 d : 0.001885 dxz : 0.000109 dyz : 0.000544 dx2y2 : 0.000246 dxy : 0.000385 26 H s : 0.913501 s : 0.913501 pz : 0.034639 p : 0.059050 px : 0.010728 py : 0.013684 dz2 : 0.000314 d : 0.002560 dxz : 0.000441 dyz : 0.001398 dx2y2 : 0.000174 dxy : 0.000233 27 C s : 3.154222 s : 3.154222 pz : 0.938147 p : 2.521142 px : 0.728222 py : 0.854772 dz2 : 0.046435 d : 0.176160 dxz : 0.025555 dyz : 0.023625 dx2y2 : 0.037773 dxy : 0.042772 f0 : 0.001561 f : 0.013059 f+1 : 0.001397 f-1 : 0.001322 f+2 : 0.001458 f-2 : 0.001763 f+3 : 0.003139 f-3 : 0.002420 28 O s : 3.848616 s : 3.848616 pz : 1.522255 p : 4.543585 px : 1.276650 py : 1.744681 dz2 : 0.007155 d : 0.036932 dxz : 0.012973 dyz : 0.004817 dx2y2 : 0.006159 dxy : 0.005829 f0 : 0.000167 f : 0.001984 f+1 : 0.000361 f-1 : 0.000075 f+2 : 0.000327 f-2 : 0.000292 f+3 : 0.000343 f-3 : 0.000418 29 C s : 3.170083 s : 3.170083 pz : 0.796114 p : 2.520549 px : 0.916569 py : 0.807866 dz2 : 0.032892 d : 0.169959 dxz : 0.044596 dyz : 0.031275 dx2y2 : 0.034292 dxy : 0.026904 f0 : 0.001429 f : 0.012256 f+1 : 0.001434 f-1 : 0.002005 f+2 : 0.002545 f-2 : 0.001758 f+3 : 0.001531 f-3 : 0.001553 30 O s : 3.848868 s : 3.848868 pz : 1.507677 p : 4.560912 px : 1.701490 py : 1.351745 dz2 : 0.007513 d : 0.036673 dxz : 0.005959 dyz : 0.010917 dx2y2 : 0.006100 dxy : 0.006183 f0 : 0.000156 f : 0.001904 f+1 : 0.000125 f-1 : 0.000313 f+2 : 0.000230 f-2 : 0.000319 f+3 : 0.000439 f-3 : 0.000322 31 C s : 3.125993 s : 3.125993 pz : 0.894467 p : 2.507708 px : 0.702258 py : 0.910983 dz2 : 0.026505 d : 0.175423 dxz : 0.049100 dyz : 0.033689 dx2y2 : 0.032022 dxy : 0.034109 f0 : 0.000892 f : 0.013051 f+1 : 0.002256 f-1 : 0.001329 f+2 : 0.002799 f-2 : 0.002302 f+3 : 0.001354 f-3 : 0.002119 32 O s : 3.850024 s : 3.850024 pz : 1.317349 p : 4.551648 px : 1.445358 py : 1.788941 dz2 : 0.010444 d : 0.037094 dxz : 0.009694 dyz : 0.006355 dx2y2 : 0.006141 dxy : 0.004460 f0 : 0.000448 f : 0.001971 f+1 : 0.000354 f-1 : 0.000364 f+2 : 0.000307 f-2 : 0.000181 f+3 : 0.000187 f-3 : 0.000130 33 C s : 3.169194 s : 3.169194 pz : 0.752860 p : 2.498340 px : 0.846169 py : 0.899311 dz2 : 0.039295 d : 0.172979 dxz : 0.039546 dyz : 0.029746 dx2y2 : 0.034454 dxy : 0.029938 f0 : 0.002001 f : 0.012506 f+1 : 0.002353 f-1 : 0.001831 f+2 : 0.002031 f-2 : 0.002009 f+3 : 0.001181 f-3 : 0.001099 34 O s : 3.857628 s : 3.857628 pz : 1.227595 p : 4.569327 px : 1.685301 py : 1.656431 dz2 : 0.006574 d : 0.035311 dxz : 0.009507 dyz : 0.011269 dx2y2 : 0.003388 dxy : 0.004573 f0 : 0.000358 f : 0.001778 f+1 : 0.000332 f-1 : 0.000375 f+2 : 0.000198 f-2 : 0.000356 f+3 : 0.000084 f-3 : 0.000073 35 C s : 3.137286 s : 3.137286 pz : 0.688711 p : 2.504934 px : 0.909732 py : 0.906491 dz2 : 0.036120 d : 0.166614 dxz : 0.032111 dyz : 0.039107 dx2y2 : 0.034695 dxy : 0.024581 f0 : 0.002652 f : 0.011916 f+1 : 0.002113 f-1 : 0.002372 f+2 : 0.001386 f-2 : 0.001076 f+3 : 0.001250 f-3 : 0.001068 36 O s : 3.866715 s : 3.866715 pz : 1.289463 p : 4.564134 px : 1.469075 py : 1.805596 dz2 : 0.007932 d : 0.035514 dxz : 0.012206 dyz : 0.005692 dx2y2 : 0.005897 dxy : 0.003788 f0 : 0.000349 f : 0.001766 f+1 : 0.000351 f-1 : 0.000300 f+2 : 0.000300 f-2 : 0.000218 f+3 : 0.000149 f-3 : 0.000100 37 C s : 3.155658 s : 3.155658 pz : 0.942401 p : 2.552004 px : 0.730229 py : 0.879374 dz2 : 0.025856 d : 0.163266 dxz : 0.031874 dyz : 0.035479 dx2y2 : 0.035835 dxy : 0.034222 f0 : 0.001200 f : 0.011889 f+1 : 0.001498 f-1 : 0.001395 f+2 : 0.001213 f-2 : 0.002152 f+3 : 0.002643 f-3 : 0.001787 38 O s : 3.856420 s : 3.856420 pz : 1.430502 p : 4.566796 px : 1.445191 py : 1.691103 dz2 : 0.009806 d : 0.034494 dxz : 0.005701 dyz : 0.006957 dx2y2 : 0.004808 dxy : 0.007222 f0 : 0.000286 f : 0.001734 f+1 : 0.000342 f-1 : 0.000256 f+2 : 0.000190 f-2 : 0.000216 f+3 : 0.000173 f-3 : 0.000272 39 C s : 3.110572 s : 3.110572 pz : 0.838238 p : 2.502300 px : 0.860522 py : 0.803541 dz2 : 0.038421 d : 0.179245 dxz : 0.038945 dyz : 0.026411 dx2y2 : 0.039269 dxy : 0.036199 f0 : 0.001174 f : 0.014423 f+1 : 0.001793 f-1 : 0.002247 f+2 : 0.002346 f-2 : 0.002580 f+3 : 0.002116 f-3 : 0.002167 40 O s : 3.862737 s : 3.862737 pz : 1.573189 p : 4.565976 px : 1.370498 py : 1.622290 dz2 : 0.006046 d : 0.037653 dxz : 0.009976 dyz : 0.006813 dx2y2 : 0.008780 dxy : 0.006038 f0 : 0.000156 f : 0.001939 f+1 : 0.000202 f-1 : 0.000183 f+2 : 0.000314 f-2 : 0.000362 f+3 : 0.000338 f-3 : 0.000384 41 C s : 3.123386 s : 3.123386 pz : 0.956564 p : 2.552788 px : 0.713974 py : 0.882250 dz2 : 0.026169 d : 0.166034 dxz : 0.051622 dyz : 0.019601 dx2y2 : 0.029303 dxy : 0.039339 f0 : 0.001426 f : 0.013149 f+1 : 0.001673 f-1 : 0.001249 f+2 : 0.002426 f-2 : 0.001481 f+3 : 0.002248 f-3 : 0.002646 42 O s : 3.840563 s : 3.840563 pz : 1.478411 p : 4.525335 px : 1.830526 py : 1.216398 dz2 : 0.007414 d : 0.033754 dxz : 0.003964 dyz : 0.011279 dx2y2 : 0.006818 dxy : 0.004280 f0 : 0.000148 f : 0.001599 f+1 : 0.000093 f-1 : 0.000255 f+2 : 0.000339 f-2 : 0.000177 f+3 : 0.000222 f-3 : 0.000366 43 C s : 3.037124 s : 3.037124 pz : 0.924773 p : 2.532740 px : 0.784280 py : 0.823687 dz2 : 0.036141 d : 0.160879 dxz : 0.027461 dyz : 0.027681 dx2y2 : 0.038816 dxy : 0.030779 f0 : 0.001428 f : 0.012515 f+1 : 0.001351 f-1 : 0.001752 f+2 : 0.000964 f-2 : 0.002005 f+3 : 0.002777 f-3 : 0.002238 44 O s : 3.817869 s : 3.817869 pz : 1.710933 p : 4.504181 px : 1.379391 py : 1.413857 dz2 : 0.005071 d : 0.037435 dxz : 0.004792 dyz : 0.008271 dx2y2 : 0.011928 dxy : 0.007372 f0 : 0.000258 f : 0.001776 f+1 : 0.000166 f-1 : 0.000280 f+2 : 0.000317 f-2 : 0.000179 f+3 : 0.000274 f-3 : 0.000303 45 C s : 3.086782 s : 3.086782 pz : 0.809837 p : 2.577294 px : 0.802557 py : 0.964900 dz2 : 0.041892 d : 0.163103 dxz : 0.030036 dyz : 0.026375 dx2y2 : 0.028938 dxy : 0.035863 f0 : 0.001827 f : 0.012639 f+1 : 0.003086 f-1 : 0.000945 f+2 : 0.001481 f-2 : 0.002316 f+3 : 0.001493 f-3 : 0.001490 46 O s : 3.823271 s : 3.823271 pz : 1.366858 p : 4.524502 px : 1.661305 py : 1.496339 dz2 : 0.012277 d : 0.040747 dxz : 0.006051 dyz : 0.008561 dx2y2 : 0.005719 dxy : 0.008139 f0 : 0.000393 f : 0.002016 f+1 : 0.000410 f-1 : 0.000271 f+2 : 0.000135 f-2 : 0.000287 f+3 : 0.000299 f-3 : 0.000221 47 C s : 3.153859 s : 3.153859 pz : 0.883663 p : 2.597769 px : 0.986399 py : 0.727707 dz2 : 0.029308 d : 0.164369 dxz : 0.031612 dyz : 0.037610 dx2y2 : 0.037827 dxy : 0.028012 f0 : 0.000910 f : 0.012597 f+1 : 0.000888 f-1 : 0.003051 f+2 : 0.002664 f-2 : 0.001839 f+3 : 0.001707 f-3 : 0.001539 48 O s : 3.798857 s : 3.798857 pz : 1.465332 p : 4.538454 px : 1.493955 py : 1.579167 dz2 : 0.006468 d : 0.039061 dxz : 0.008075 dyz : 0.009547 dx2y2 : 0.009609 dxy : 0.005361 f0 : 0.000236 f : 0.002066 f+1 : 0.000358 f-1 : 0.000361 f+2 : 0.000510 f-2 : 0.000321 f+3 : 0.000136 f-3 : 0.000145 49 C s : 3.212923 s : 3.212923 pz : 0.824359 p : 2.570250 px : 0.944448 py : 0.801442 dz2 : 0.035783 d : 0.160937 dxz : 0.033869 dyz : 0.035544 dx2y2 : 0.021736 dxy : 0.034004 f0 : 0.001674 f : 0.011596 f+1 : 0.001162 f-1 : 0.002115 f+2 : 0.001604 f-2 : 0.002477 f+3 : 0.001281 f-3 : 0.001282 50 O s : 3.821302 s : 3.821302 pz : 1.725687 p : 4.479716 px : 1.282335 py : 1.471694 dz2 : 0.004670 d : 0.039050 dxz : 0.005605 dyz : 0.006259 dx2y2 : 0.007181 dxy : 0.015335 f0 : 0.000277 f : 0.001798 f+1 : 0.000258 f-1 : 0.000176 f+2 : 0.000169 f-2 : 0.000366 f+3 : 0.000296 f-3 : 0.000257 51 C s : 3.200995 s : 3.200995 pz : 0.982626 p : 2.630044 px : 0.976381 py : 0.671037 dz2 : 0.024108 d : 0.157824 dxz : 0.023323 dyz : 0.034992 dx2y2 : 0.035752 dxy : 0.039648 f0 : 0.001872 f : 0.011192 f+1 : 0.001342 f-1 : 0.001489 f+2 : 0.001819 f-2 : 0.000557 f+3 : 0.002528 f-3 : 0.001584 52 O s : 3.852605 s : 3.852605 pz : 1.247024 p : 4.530390 px : 1.539125 py : 1.744241 dz2 : 0.009128 d : 0.036225 dxz : 0.009517 dyz : 0.007546 dx2y2 : 0.004729 dxy : 0.005305 f0 : 0.000419 f : 0.001734 f+1 : 0.000307 f-1 : 0.000265 f+2 : 0.000219 f-2 : 0.000220 f+3 : 0.000133 f-3 : 0.000173 53 C s : 3.146784 s : 3.146784 pz : 0.860056 p : 2.561450 px : 0.906383 py : 0.795011 dz2 : 0.038846 d : 0.170495 dxz : 0.035316 dyz : 0.034693 dx2y2 : 0.027689 dxy : 0.033952 f0 : 0.001517 f : 0.012970 f+1 : 0.001087 f-1 : 0.002425 f+2 : 0.001717 f-2 : 0.002634 f+3 : 0.001902 f-3 : 0.001688 54 O s : 3.827563 s : 3.827563 pz : 1.741545 p : 4.499287 px : 1.208492 py : 1.549250 dz2 : 0.005576 d : 0.040425 dxz : 0.005750 dyz : 0.005610 dx2y2 : 0.008939 dxy : 0.014550 f0 : 0.000249 f : 0.001913 f+1 : 0.000338 f-1 : 0.000169 f+2 : 0.000168 f-2 : 0.000284 f+3 : 0.000343 f-3 : 0.000362 55 C s : 3.090823 s : 3.090823 pz : 0.858005 p : 2.380089 px : 0.800050 py : 0.722033 dz2 : 0.033366 d : 0.219884 dxz : 0.031994 dyz : 0.056836 dx2y2 : 0.044908 dxy : 0.052780 f0 : 0.001723 f : 0.017860 f+1 : 0.002378 f-1 : 0.001932 f+2 : 0.003282 f-2 : 0.002414 f+3 : 0.003486 f-3 : 0.002645 56 O s : 3.756030 s : 3.756030 pz : 1.809131 p : 4.584898 px : 1.256043 py : 1.519725 dz2 : 0.003225 d : 0.024497 dxz : 0.004558 dyz : 0.002368 dx2y2 : 0.006058 dxy : 0.008288 f0 : 0.000200 f : 0.001163 f+1 : 0.000257 f-1 : 0.000096 f+2 : 0.000159 f-2 : 0.000106 f+3 : 0.000171 f-3 : 0.000173 57 C s : 3.029769 s : 3.029769 pz : 0.645534 p : 2.401541 px : 1.023624 py : 0.732383 dz2 : 0.055436 d : 0.226864 dxz : 0.036633 dyz : 0.060030 dx2y2 : 0.037386 dxy : 0.037379 f0 : 0.003445 f : 0.019449 f+1 : 0.002409 f-1 : 0.005721 f+2 : 0.002202 f-2 : 0.001893 f+3 : 0.001699 f-3 : 0.002080 58 O s : 3.785658 s : 3.785658 pz : 1.809733 p : 4.541722 px : 1.227556 py : 1.504432 dz2 : 0.003790 d : 0.025226 dxz : 0.002296 dyz : 0.004294 dx2y2 : 0.004164 dxy : 0.010682 f0 : 0.000181 f : 0.000971 f+1 : 0.000184 f-1 : 0.000158 f+2 : 0.000042 f-2 : 0.000174 f+3 : 0.000101 f-3 : 0.000131 59 C s : 3.175683 s : 3.175683 pz : 0.794178 p : 2.477061 px : 0.874518 py : 0.808365 dz2 : 0.031384 d : 0.169167 dxz : 0.047878 dyz : 0.027256 dx2y2 : 0.034065 dxy : 0.028584 f0 : 0.001453 f : 0.011988 f+1 : 0.001249 f-1 : 0.001993 f+2 : 0.002366 f-2 : 0.001877 f+3 : 0.001533 f-3 : 0.001517 60 O s : 3.780457 s : 3.780457 pz : 1.345902 p : 4.596458 px : 1.522955 py : 1.727602 dz2 : 0.003385 d : 0.024805 dxz : 0.007960 dyz : 0.003452 dx2y2 : 0.005412 dxy : 0.004596 f0 : 0.000087 f : 0.000987 f+1 : 0.000188 f-1 : 0.000098 f+2 : 0.000252 f-2 : 0.000121 f+3 : 0.000124 f-3 : 0.000116 61 C s : 3.179189 s : 3.179189 pz : 1.000252 p : 2.516170 px : 0.692555 py : 0.823363 dz2 : 0.029262 d : 0.165023 dxz : 0.031723 dyz : 0.025072 dx2y2 : 0.036082 dxy : 0.042884 f0 : 0.001481 f : 0.011704 f+1 : 0.001055 f-1 : 0.001413 f+2 : 0.001149 f-2 : 0.001698 f+3 : 0.002864 f-3 : 0.002043 62 O s : 3.762167 s : 3.762167 pz : 1.681628 p : 4.593931 px : 1.462030 py : 1.450274 dz2 : 0.002932 d : 0.024179 dxz : 0.002905 dyz : 0.005843 dx2y2 : 0.008608 dxy : 0.003891 f0 : 0.000186 f : 0.001080 f+1 : 0.000064 f-1 : 0.000185 f+2 : 0.000290 f-2 : 0.000145 f+3 : 0.000081 f-3 : 0.000130 63 C s : 3.042078 s : 3.042078 pz : 0.954758 p : 2.308135 px : 0.751609 py : 0.601768 dz2 : 0.046904 d : 0.223150 dxz : 0.027439 dyz : 0.034095 dx2y2 : 0.066153 dxy : 0.048559 f0 : 0.002060 f : 0.019495 f+1 : 0.001827 f-1 : 0.002007 f+2 : 0.002319 f-2 : 0.002921 f+3 : 0.003002 f-3 : 0.005360 64 O s : 3.776220 s : 3.776220 pz : 1.538875 p : 4.580640 px : 1.452519 py : 1.589246 dz2 : 0.004078 d : 0.023123 dxz : 0.004017 dyz : 0.005985 dx2y2 : 0.005407 dxy : 0.003635 f0 : 0.000116 f : 0.000936 f+1 : 0.000045 f-1 : 0.000309 f+2 : 0.000205 f-2 : 0.000181 f+3 : 0.000060 f-3 : 0.000019 65 C s : 3.093635 s : 3.093635 pz : 0.730337 p : 2.298972 px : 0.831105 py : 0.737530 dz2 : 0.047436 d : 0.223960 dxz : 0.049538 dyz : 0.039690 dx2y2 : 0.048703 dxy : 0.038594 f0 : 0.002784 f : 0.019334 f+1 : 0.002298 f-1 : 0.002682 f+2 : 0.003472 f-2 : 0.003926 f+3 : 0.002076 f-3 : 0.002095 66 O s : 3.771786 s : 3.771786 pz : 1.448601 p : 4.589111 px : 1.831402 py : 1.309108 dz2 : 0.005864 d : 0.021151 dxz : 0.001837 dyz : 0.003425 dx2y2 : 0.006515 dxy : 0.003510 f0 : 0.000072 f : 0.000913 f+1 : 0.000084 f-1 : 0.000102 f+2 : 0.000132 f-2 : 0.000026 f+3 : 0.000173 f-3 : 0.000325 67 C s : 3.199206 s : 3.199206 pz : 0.657455 p : 2.466409 px : 0.826632 py : 0.982322 dz2 : 0.044093 d : 0.177513 dxz : 0.047341 dyz : 0.033906 dx2y2 : 0.014821 dxy : 0.037352 f0 : 0.003542 f : 0.013588 f+1 : 0.003023 f-1 : 0.002130 f+2 : 0.001351 f-2 : 0.001816 f+3 : 0.000859 f-3 : 0.000867 68 O s : 3.760581 s : 3.760581 pz : 1.564385 p : 4.592807 px : 1.637830 py : 1.390593 dz2 : 0.005066 d : 0.024026 dxz : 0.004157 dyz : 0.008291 dx2y2 : 0.002707 dxy : 0.003805 f0 : 0.000087 f : 0.001037 f+1 : 0.000027 f-1 : 0.000235 f+2 : 0.000228 f-2 : 0.000174 f+3 : 0.000155 f-3 : 0.000131 69 C s : 3.192495 s : 3.192495 pz : 0.850270 p : 2.483521 px : 0.755679 py : 0.877572 dz2 : 0.034250 d : 0.173682 dxz : 0.033897 dyz : 0.032561 dx2y2 : 0.042311 dxy : 0.030664 f0 : 0.001148 f : 0.013677 f+1 : 0.002681 f-1 : 0.001573 f+2 : 0.002859 f-2 : 0.002136 f+3 : 0.001416 f-3 : 0.001865 70 O s : 3.799611 s : 3.799611 pz : 1.840304 p : 4.535379 px : 1.352355 py : 1.342720 dz2 : 0.003401 d : 0.023347 dxz : 0.001216 dyz : 0.004926 dx2y2 : 0.010006 dxy : 0.003797 f0 : 0.000179 f : 0.001024 f+1 : 0.000126 f-1 : 0.000251 f+2 : 0.000158 f-2 : 0.000059 f+3 : 0.000101 f-3 : 0.000151 71 C s : 3.065390 s : 3.065390 pz : 0.763838 p : 2.403923 px : 0.826048 py : 0.814037 dz2 : 0.043536 d : 0.227597 dxz : 0.046370 dyz : 0.050737 dx2y2 : 0.044395 dxy : 0.042560 f0 : 0.002465 f : 0.018594 f+1 : 0.003026 f-1 : 0.002662 f+2 : 0.002697 f-2 : 0.003275 f+3 : 0.001959 f-3 : 0.002510 72 O s : 3.811695 s : 3.811695 pz : 1.465564 p : 4.502668 px : 1.690170 py : 1.346935 dz2 : 0.004478 d : 0.025827 dxz : 0.004790 dyz : 0.008506 dx2y2 : 0.004718 dxy : 0.003335 f0 : 0.000062 f : 0.000979 f+1 : 0.000078 f-1 : 0.000115 f+2 : 0.000213 f-2 : 0.000138 f+3 : 0.000189 f-3 : 0.000184 73 C s : 3.079524 s : 3.079524 pz : 0.853028 p : 2.328606 px : 0.606760 py : 0.868818 dz2 : 0.047289 d : 0.215401 dxz : 0.034639 dyz : 0.030229 dx2y2 : 0.055255 dxy : 0.047989 f0 : 0.001799 f : 0.017546 f+1 : 0.002878 f-1 : 0.001054 f+2 : 0.003143 f-2 : 0.002670 f+3 : 0.003375 f-3 : 0.002626 74 O s : 3.791436 s : 3.791436 pz : 1.757627 p : 4.562875 px : 1.232742 py : 1.572507 dz2 : 0.002615 d : 0.022973 dxz : 0.004574 dyz : 0.004439 dx2y2 : 0.004196 dxy : 0.007149 f0 : 0.000173 f : 0.000969 f+1 : 0.000129 f-1 : 0.000113 f+2 : 0.000050 f-2 : 0.000201 f+3 : 0.000132 f-3 : 0.000171 75 C s : 3.080778 s : 3.080778 pz : 0.684539 p : 2.325014 px : 0.738455 py : 0.902019 dz2 : 0.044548 d : 0.220133 dxz : 0.051465 dyz : 0.046170 dx2y2 : 0.032662 dxy : 0.045288 f0 : 0.004216 f : 0.018198 f+1 : 0.002548 f-1 : 0.002474 f+2 : 0.002170 f-2 : 0.002471 f+3 : 0.002583 f-3 : 0.001736 76 O s : 3.789374 s : 3.789374 pz : 1.496508 p : 4.547732 px : 1.866943 py : 1.184280 dz2 : 0.004485 d : 0.022435 dxz : 0.003132 dyz : 0.010498 dx2y2 : 0.002709 dxy : 0.001611 f0 : 0.000022 f : 0.000966 f+1 : 0.000040 f-1 : 0.000146 f+2 : 0.000308 f-2 : 0.000100 f+3 : 0.000128 f-3 : 0.000222 77 C s : 3.180871 s : 3.180871 pz : 0.886878 p : 2.470614 px : 0.720761 py : 0.862975 dz2 : 0.027875 d : 0.171301 dxz : 0.032528 dyz : 0.039792 dx2y2 : 0.035716 dxy : 0.035390 f0 : 0.001247 f : 0.012374 f+1 : 0.001770 f-1 : 0.001524 f+2 : 0.001394 f-2 : 0.002420 f+3 : 0.002202 f-3 : 0.001817 78 O s : 3.793351 s : 3.793351 pz : 1.460212 p : 4.534857 px : 1.542492 py : 1.532152 dz2 : 0.003930 d : 0.022358 dxz : 0.005540 dyz : 0.005663 dx2y2 : 0.003034 dxy : 0.004190 f0 : 0.000038 f : 0.001057 f+1 : 0.000046 f-1 : 0.000071 f+2 : 0.000084 f-2 : 0.000285 f+3 : 0.000258 f-3 : 0.000274 79 C s : 3.130768 s : 3.130768 pz : 0.649727 p : 2.546503 px : 1.021068 py : 0.875708 dz2 : 0.036508 d : 0.168202 dxz : 0.035493 dyz : 0.041277 dx2y2 : 0.032389 dxy : 0.022535 f0 : 0.002857 f : 0.012109 f+1 : 0.002288 f-1 : 0.002851 f+2 : 0.001060 f-2 : 0.000781 f+3 : 0.001277 f-3 : 0.000997 80 O s : 3.804021 s : 3.804021 pz : 1.724534 p : 4.537417 px : 1.523910 py : 1.288973 dz2 : 0.004132 d : 0.024154 dxz : 0.006432 dyz : 0.001998 dx2y2 : 0.005773 dxy : 0.005820 f0 : 0.000190 f : 0.001063 f+1 : 0.000216 f-1 : 0.000115 f+2 : 0.000171 f-2 : 0.000224 f+3 : 0.000087 f-3 : 0.000059 81 C s : 3.163163 s : 3.163163 pz : 0.876558 p : 2.490982 px : 0.785731 py : 0.828692 dz2 : 0.043629 d : 0.188202 dxz : 0.028524 dyz : 0.031127 dx2y2 : 0.043325 dxy : 0.041597 f0 : 0.001318 f : 0.014195 f+1 : 0.001976 f-1 : 0.002096 f+2 : 0.001384 f-2 : 0.002345 f+3 : 0.002816 f-3 : 0.002259 82 O s : 3.799262 s : 3.799262 pz : 1.530422 p : 4.557433 px : 1.462421 py : 1.564589 dz2 : 0.003404 d : 0.022252 dxz : 0.004081 dyz : 0.003174 dx2y2 : 0.006035 dxy : 0.005557 f0 : 0.000101 f : 0.000978 f+1 : 0.000088 f-1 : 0.000153 f+2 : 0.000073 f-2 : 0.000153 f+3 : 0.000155 f-3 : 0.000256 83 C s : 3.162203 s : 3.162203 pz : 0.915836 p : 2.565350 px : 0.947694 py : 0.701819 dz2 : 0.030921 d : 0.168341 dxz : 0.033549 dyz : 0.037897 dx2y2 : 0.031378 dxy : 0.034596 f0 : 0.001231 f : 0.012734 f+1 : 0.001059 f-1 : 0.002217 f+2 : 0.002720 f-2 : 0.001016 f+3 : 0.002453 f-3 : 0.002038 84 O s : 3.825166 s : 3.825166 pz : 1.505752 p : 4.520035 px : 1.642042 py : 1.372242 dz2 : 0.007210 d : 0.035204 dxz : 0.007282 dyz : 0.006281 dx2y2 : 0.009082 dxy : 0.005349 f0 : 0.000218 f : 0.001743 f+1 : 0.000323 f-1 : 0.000231 f+2 : 0.000362 f-2 : 0.000206 f+3 : 0.000180 f-3 : 0.000223 85 C s : 3.176796 s : 3.176796 pz : 0.891372 p : 2.613519 px : 0.939558 py : 0.782589 dz2 : 0.038166 d : 0.166736 dxz : 0.020782 dyz : 0.026869 dx2y2 : 0.038391 dxy : 0.042528 f0 : 0.001199 f : 0.012728 f+1 : 0.000778 f-1 : 0.002295 f+2 : 0.001590 f-2 : 0.001829 f+3 : 0.002594 f-3 : 0.002444 86 O s : 3.798914 s : 3.798914 pz : 1.240190 p : 4.531355 px : 1.756326 py : 1.534838 dz2 : 0.010908 d : 0.036226 dxz : 0.006000 dyz : 0.009420 dx2y2 : 0.004619 dxy : 0.005279 f0 : 0.000456 f : 0.001771 f+1 : 0.000243 f-1 : 0.000349 f+2 : 0.000147 f-2 : 0.000247 f+3 : 0.000181 f-3 : 0.000148 87 C s : 3.191616 s : 3.191616 pz : 0.890039 p : 2.597484 px : 0.869712 py : 0.837733 dz2 : 0.037686 d : 0.162284 dxz : 0.032715 dyz : 0.024579 dx2y2 : 0.037158 dxy : 0.030146 f0 : 0.001694 f : 0.012397 f+1 : 0.002299 f-1 : 0.001466 f+2 : 0.000854 f-2 : 0.001915 f+3 : 0.002369 f-3 : 0.001802 88 O s : 3.809332 s : 3.809332 pz : 1.786103 p : 4.515099 px : 1.511275 py : 1.217722 dz2 : 0.004390 d : 0.037232 dxz : 0.004752 dyz : 0.006080 dx2y2 : 0.007737 dxy : 0.014273 f0 : 0.000238 f : 0.001739 f+1 : 0.000163 f-1 : 0.000317 f+2 : 0.000101 f-2 : 0.000271 f+3 : 0.000347 f-3 : 0.000302 89 C s : 3.176305 s : 3.176305 pz : 0.828539 p : 2.591062 px : 0.965496 py : 0.797027 dz2 : 0.028909 d : 0.167392 dxz : 0.048433 dyz : 0.027173 dx2y2 : 0.033111 dxy : 0.029765 f0 : 0.001051 f : 0.011962 f+1 : 0.000963 f-1 : 0.002230 f+2 : 0.002591 f-2 : 0.002362 f+3 : 0.001617 f-3 : 0.001146 90 O s : 3.829863 s : 3.829863 pz : 1.819680 p : 4.510102 px : 1.399302 py : 1.291120 dz2 : 0.004247 d : 0.037778 dxz : 0.004823 dyz : 0.005294 dx2y2 : 0.013441 dxy : 0.009974 f0 : 0.000245 f : 0.001778 f+1 : 0.000225 f-1 : 0.000288 f+2 : 0.000214 f-2 : 0.000137 f+3 : 0.000313 f-3 : 0.000356 91 C s : 3.128498 s : 3.128498 pz : 0.918636 p : 2.551515 px : 0.825067 py : 0.807811 dz2 : 0.018748 d : 0.167034 dxz : 0.033677 dyz : 0.038191 dx2y2 : 0.043428 dxy : 0.032990 f0 : 0.000951 f : 0.012600 f+1 : 0.001412 f-1 : 0.001407 f+2 : 0.001641 f-2 : 0.002799 f+3 : 0.002340 f-3 : 0.002052 92 O s : 3.813570 s : 3.813570 pz : 1.475104 p : 4.500581 px : 1.408482 py : 1.616995 dz2 : 0.007425 d : 0.035487 dxz : 0.008841 dyz : 0.007612 dx2y2 : 0.006098 dxy : 0.005511 f0 : 0.000148 f : 0.001729 f+1 : 0.000179 f-1 : 0.000249 f+2 : 0.000214 f-2 : 0.000332 f+3 : 0.000240 f-3 : 0.000368 93 C s : 3.140077 s : 3.140077 pz : 0.868554 p : 2.567833 px : 0.807927 py : 0.891352 dz2 : 0.041034 d : 0.169055 dxz : 0.036304 dyz : 0.031646 dx2y2 : 0.035556 dxy : 0.024515 f0 : 0.001717 f : 0.013353 f+1 : 0.002734 f-1 : 0.001565 f+2 : 0.002264 f-2 : 0.001399 f+3 : 0.001845 f-3 : 0.001829 94 O s : 3.815071 s : 3.815071 pz : 1.445335 p : 4.514442 px : 1.339110 py : 1.729997 dz2 : 0.010540 d : 0.036419 dxz : 0.008114 dyz : 0.004991 dx2y2 : 0.005596 dxy : 0.007177 f0 : 0.000257 f : 0.001712 f+1 : 0.000341 f-1 : 0.000181 f+2 : 0.000211 f-2 : 0.000167 f+3 : 0.000240 f-3 : 0.000315 95 C s : 3.154695 s : 3.154695 pz : 1.030853 p : 2.607163 px : 0.742499 py : 0.833811 dz2 : 0.027210 d : 0.174329 dxz : 0.034293 dyz : 0.033361 dx2y2 : 0.042738 dxy : 0.036727 f0 : 0.001269 f : 0.012820 f+1 : 0.001192 f-1 : 0.001775 f+2 : 0.001188 f-2 : 0.002107 f+3 : 0.003272 f-3 : 0.002016 96 O s : 3.799103 s : 3.799103 pz : 1.424398 p : 4.508652 px : 1.346510 py : 1.737744 dz2 : 0.010681 d : 0.035643 dxz : 0.007594 dyz : 0.005352 dx2y2 : 0.006440 dxy : 0.005577 f0 : 0.000262 f : 0.001810 f+1 : 0.000275 f-1 : 0.000241 f+2 : 0.000180 f-2 : 0.000230 f+3 : 0.000266 f-3 : 0.000354 97 C s : 3.272778 s : 3.272778 pz : 0.809833 p : 2.645657 px : 0.908227 py : 0.927597 dz2 : 0.036207 d : 0.136432 dxz : 0.016184 dyz : 0.033209 dx2y2 : 0.033623 dxy : 0.017209 f0 : 0.002095 f : 0.010268 f+1 : 0.001669 f-1 : 0.001196 f+2 : 0.001991 f-2 : 0.001392 f+3 : 0.001034 f-3 : 0.000892 98 O s : 3.785815 s : 3.785815 pz : 1.868322 p : 4.542191 px : 1.434160 py : 1.239710 dz2 : 0.003982 d : 0.023635 dxz : 0.001814 dyz : 0.003125 dx2y2 : 0.006986 dxy : 0.007729 f0 : 0.000159 f : 0.000980 f+1 : 0.000131 f-1 : 0.000284 f+2 : 0.000065 f-2 : 0.000057 f+3 : 0.000135 f-3 : 0.000150 99 C s : 3.254982 s : 3.254982 pz : 0.643221 p : 2.604460 px : 1.009097 py : 0.952143 dz2 : 0.034853 d : 0.135042 dxz : 0.036111 dyz : 0.030874 dx2y2 : 0.006957 dxy : 0.026247 f0 : 0.002616 f : 0.010267 f+1 : 0.002507 f-1 : 0.002650 f+2 : 0.000753 f-2 : 0.000577 f+3 : 0.000383 f-3 : 0.000781 100 O s : 3.774264 s : 3.774264 pz : 1.769110 p : 4.536954 px : 1.567467 py : 1.200378 dz2 : 0.003854 d : 0.027086 dxz : 0.005734 dyz : 0.003795 dx2y2 : 0.005653 dxy : 0.008050 f0 : 0.000199 f : 0.001147 f+1 : 0.000164 f-1 : 0.000158 f+2 : 0.000080 f-2 : 0.000250 f+3 : 0.000180 f-3 : 0.000115 101 C s : 3.305556 s : 3.305556 pz : 1.016861 p : 2.604095 px : 0.922713 py : 0.664521 dz2 : 0.015863 d : 0.140602 dxz : 0.030109 dyz : 0.032130 dx2y2 : 0.035413 dxy : 0.027087 f0 : 0.001514 f : 0.010522 f+1 : 0.000858 f-1 : 0.001062 f+2 : 0.001245 f-2 : 0.001361 f+3 : 0.001964 f-3 : 0.002518 102 O s : 3.771469 s : 3.771469 pz : 1.370372 p : 4.546929 px : 1.558123 py : 1.618434 dz2 : 0.004992 d : 0.025131 dxz : 0.005399 dyz : 0.002904 dx2y2 : 0.004626 dxy : 0.007211 f0 : 0.000107 f : 0.001085 f+1 : 0.000072 f-1 : 0.000166 f+2 : 0.000081 f-2 : 0.000238 f+3 : 0.000195 f-3 : 0.000225 103 C s : 3.245722 s : 3.245722 pz : 0.995877 p : 2.626054 px : 0.715609 py : 0.914569 dz2 : 0.023331 d : 0.133705 dxz : 0.042189 dyz : 0.017141 dx2y2 : 0.022130 dxy : 0.028914 f0 : 0.001698 f : 0.011272 f+1 : 0.001045 f-1 : 0.001191 f+2 : 0.001475 f-2 : 0.001711 f+3 : 0.002221 f-3 : 0.001931 104 O s : 3.796317 s : 3.796317 pz : 1.330887 p : 4.541314 px : 1.756687 py : 1.453740 dz2 : 0.006270 d : 0.024214 dxz : 0.004906 dyz : 0.006744 dx2y2 : 0.004050 dxy : 0.002243 f0 : 0.000256 f : 0.001162 f+1 : 0.000410 f-1 : 0.000138 f+2 : 0.000138 f-2 : 0.000153 f+3 : 0.000023 f-3 : 0.000045 105 C s : 3.284620 s : 3.284620 pz : 0.797580 p : 2.626431 px : 0.952689 py : 0.876162 dz2 : 0.024589 d : 0.136514 dxz : 0.029114 dyz : 0.043396 dx2y2 : 0.019192 dxy : 0.020223 f0 : 0.001500 f : 0.010428 f+1 : 0.001212 f-1 : 0.001541 f+2 : 0.001997 f-2 : 0.002262 f+3 : 0.000965 f-3 : 0.000950 106 O s : 3.753452 s : 3.753452 pz : 1.551796 p : 4.577954 px : 1.416620 py : 1.609538 dz2 : 0.003472 d : 0.024742 dxz : 0.007009 dyz : 0.004786 dx2y2 : 0.004699 dxy : 0.004776 f0 : 0.000066 f : 0.001270 f+1 : 0.000105 f-1 : 0.000072 f+2 : 0.000134 f-2 : 0.000248 f+3 : 0.000262 f-3 : 0.000383 107 C s : 3.234648 s : 3.234648 pz : 1.028303 p : 2.639657 px : 0.703082 py : 0.908272 dz2 : 0.019784 d : 0.120137 dxz : 0.026146 dyz : 0.012772 dx2y2 : 0.039043 dxy : 0.022392 f0 : 0.001269 f : 0.009470 f+1 : 0.001226 f-1 : 0.000503 f+2 : 0.000985 f-2 : 0.001048 f+3 : 0.002608 f-3 : 0.001831 108 O s : 3.781731 s : 3.781731 pz : 1.435779 p : 4.536181 px : 1.675833 py : 1.424570 dz2 : 0.009671 d : 0.024513 dxz : 0.005216 dyz : 0.004102 dx2y2 : 0.002879 dxy : 0.002645 f0 : 0.000234 f : 0.001050 f+1 : 0.000325 f-1 : 0.000107 f+2 : 0.000084 f-2 : 0.000110 f+3 : 0.000130 f-3 : 0.000060 109 C s : 3.251518 s : 3.251518 pz : 0.733109 p : 2.667950 px : 0.912345 py : 1.022495 dz2 : 0.021853 d : 0.144706 dxz : 0.034713 dyz : 0.054480 dx2y2 : 0.016300 dxy : 0.017360 f0 : 0.002235 f : 0.010823 f+1 : 0.001786 f-1 : 0.001693 f+2 : 0.001708 f-2 : 0.001746 f+3 : 0.000841 f-3 : 0.000814 110 O s : 3.781666 s : 3.781666 pz : 1.262643 p : 4.529049 px : 1.504264 py : 1.762142 dz2 : 0.002803 d : 0.024663 dxz : 0.009542 dyz : 0.003120 dx2y2 : 0.004508 dxy : 0.004690 f0 : 0.000101 f : 0.001000 f+1 : 0.000118 f-1 : 0.000220 f+2 : 0.000144 f-2 : 0.000243 f+3 : 0.000093 f-3 : 0.000080 111 C s : 3.256805 s : 3.256805 pz : 0.950608 p : 2.643217 px : 0.985271 py : 0.707338 dz2 : 0.028108 d : 0.138683 dxz : 0.013363 dyz : 0.035440 dx2y2 : 0.026363 dxy : 0.035409 f0 : 0.001591 f : 0.011154 f+1 : 0.000959 f-1 : 0.002072 f+2 : 0.001875 f-2 : 0.001185 f+3 : 0.002005 f-3 : 0.001467 112 C s : 3.239453 s : 3.239453 pz : 0.858407 p : 2.614406 px : 0.965085 py : 0.790914 dz2 : 0.026110 d : 0.133983 dxz : 0.026115 dyz : 0.027149 dx2y2 : 0.029708 dxy : 0.024900 f0 : 0.001626 f : 0.011218 f+1 : 0.001292 f-1 : 0.002415 f+2 : 0.001626 f-2 : 0.001652 f+3 : 0.001170 f-3 : 0.001438 113 C s : 3.225312 s : 3.225312 pz : 0.920717 p : 2.652625 px : 0.867740 py : 0.864168 dz2 : 0.018713 d : 0.124074 dxz : 0.026666 dyz : 0.029317 dx2y2 : 0.023578 dxy : 0.025800 f0 : 0.000815 f : 0.009714 f+1 : 0.001223 f-1 : 0.001454 f+2 : 0.000889 f-2 : 0.002199 f+3 : 0.001385 f-3 : 0.001749 114 C s : 3.233860 s : 3.233860 pz : 1.022681 p : 2.655680 px : 0.956044 py : 0.676955 dz2 : 0.012734 d : 0.141128 dxz : 0.032324 dyz : 0.039448 dx2y2 : 0.024145 dxy : 0.032478 f0 : 0.001096 f : 0.010602 f+1 : 0.000729 f-1 : 0.001635 f+2 : 0.002060 f-2 : 0.000785 f+3 : 0.002315 f-3 : 0.001982 115 C s : 3.183228 s : 3.183228 pz : 0.951786 p : 2.640107 px : 0.741783 py : 0.946538 dz2 : 0.014051 d : 0.133266 dxz : 0.025126 dyz : 0.034986 dx2y2 : 0.031335 dxy : 0.027768 f0 : 0.001187 f : 0.010730 f+1 : 0.001498 f-1 : 0.000902 f+2 : 0.001194 f-2 : 0.001850 f+3 : 0.002587 f-3 : 0.001512 116 C s : 3.222525 s : 3.222525 pz : 0.754708 p : 2.648539 px : 0.891433 py : 1.002399 dz2 : 0.037220 d : 0.131807 dxz : 0.026005 dyz : 0.023804 dx2y2 : 0.027141 dxy : 0.017637 f0 : 0.002263 f : 0.010528 f+1 : 0.002193 f-1 : 0.001547 f+2 : 0.001196 f-2 : 0.001334 f+3 : 0.000921 f-3 : 0.001074 117 C s : 3.231052 s : 3.231052 pz : 0.953238 p : 2.617655 px : 0.686154 py : 0.978262 dz2 : 0.014745 d : 0.122110 dxz : 0.029315 dyz : 0.020458 dx2y2 : 0.030827 dxy : 0.026765 f0 : 0.001540 f : 0.009981 f+1 : 0.001342 f-1 : 0.000646 f+2 : 0.000953 f-2 : 0.000941 f+3 : 0.002641 f-3 : 0.001917 118 C s : 3.096945 s : 3.096945 pz : 0.873254 p : 2.515951 px : 0.956457 py : 0.686239 dz2 : 0.038007 d : 0.166639 dxz : 0.020092 dyz : 0.040032 dx2y2 : 0.023443 dxy : 0.045065 f0 : 0.002541 f : 0.012185 f+1 : 0.001432 f-1 : 0.001357 f+2 : 0.002143 f-2 : 0.001113 f+3 : 0.001871 f-3 : 0.001726 119 C s : 3.148113 s : 3.148113 pz : 0.866213 p : 2.512623 px : 0.806454 py : 0.839957 dz2 : 0.037125 d : 0.168259 dxz : 0.028878 dyz : 0.035347 dx2y2 : 0.037135 dxy : 0.029774 f0 : 0.001580 f : 0.013587 f+1 : 0.002234 f-1 : 0.002634 f+2 : 0.001369 f-2 : 0.001796 f+3 : 0.001801 f-3 : 0.002173 120 C s : 3.143895 s : 3.143895 pz : 0.856048 p : 2.493273 px : 0.787469 py : 0.849757 dz2 : 0.031996 d : 0.170917 dxz : 0.032177 dyz : 0.030144 dx2y2 : 0.032396 dxy : 0.044204 f0 : 0.001089 f : 0.012475 f+1 : 0.001733 f-1 : 0.001691 f+2 : 0.001753 f-2 : 0.002226 f+3 : 0.002299 f-3 : 0.001682 121 C s : 3.095703 s : 3.095703 pz : 0.671561 p : 2.445474 px : 0.846827 py : 0.927087 dz2 : 0.037867 d : 0.178491 dxz : 0.039466 dyz : 0.042913 dx2y2 : 0.031066 dxy : 0.027180 f0 : 0.003286 f : 0.013125 f+1 : 0.002046 f-1 : 0.002000 f+2 : 0.002032 f-2 : 0.001742 f+3 : 0.001071 f-3 : 0.000947 122 C s : 3.138835 s : 3.138835 pz : 0.886207 p : 2.477437 px : 0.696366 py : 0.894863 dz2 : 0.028274 d : 0.173301 dxz : 0.042079 dyz : 0.038441 dx2y2 : 0.030802 dxy : 0.033704 f0 : 0.001368 f : 0.013465 f+1 : 0.001787 f-1 : 0.001427 f+2 : 0.001797 f-2 : 0.002552 f+3 : 0.002908 f-3 : 0.001626 123 C s : 3.124964 s : 3.124964 pz : 0.674178 p : 2.520935 px : 0.895598 py : 0.951159 dz2 : 0.035455 d : 0.158681 dxz : 0.034960 dyz : 0.033020 dx2y2 : 0.024211 dxy : 0.031035 f0 : 0.002691 f : 0.011980 f+1 : 0.002339 f-1 : 0.001861 f+2 : 0.001640 f-2 : 0.000859 f+3 : 0.001452 f-3 : 0.001138 124 C s : 3.165223 s : 3.165223 pz : 0.779398 p : 2.512099 px : 0.863833 py : 0.868869 dz2 : 0.037287 d : 0.159765 dxz : 0.029232 dyz : 0.033711 dx2y2 : 0.024164 dxy : 0.035372 f0 : 0.001557 f : 0.011716 f+1 : 0.002057 f-1 : 0.001892 f+2 : 0.002160 f-2 : 0.001815 f+3 : 0.001096 f-3 : 0.001139 125 C s : 3.257591 s : 3.257591 pz : 0.961829 p : 2.963414 px : 0.968924 py : 1.032660 dz2 : 0.019141 d : 0.060430 dxz : 0.013494 dyz : 0.004281 dx2y2 : 0.012716 dxy : 0.010798 f0 : 0.000599 f : 0.003725 f+1 : 0.001057 f-1 : 0.000341 f+2 : 0.000494 f-2 : 0.000438 f+3 : 0.000211 f-3 : 0.000585 126 C s : 3.239941 s : 3.239941 pz : 1.021532 p : 2.956842 px : 1.012319 py : 0.922991 dz2 : 0.018350 d : 0.055971 dxz : 0.004208 dyz : 0.007716 dx2y2 : 0.006147 dxy : 0.019550 f0 : 0.000838 f : 0.003533 f+1 : 0.000062 f-1 : 0.000612 f+2 : 0.000382 f-2 : 0.000367 f+3 : 0.000479 f-3 : 0.000793 127 C s : 3.229362 s : 3.229362 pz : 0.978553 p : 2.995829 px : 1.013941 py : 1.003334 dz2 : 0.011224 d : 0.060549 dxz : 0.011005 dyz : 0.014337 dx2y2 : 0.002661 dxy : 0.021322 f0 : 0.000655 f : 0.003835 f+1 : 0.000488 f-1 : 0.000645 f+2 : 0.000431 f-2 : 0.001140 f+3 : 0.000277 f-3 : 0.000199 128 C s : 3.256961 s : 3.256961 pz : 0.997263 p : 2.978512 px : 1.028487 py : 0.952762 dz2 : 0.013564 d : 0.059711 dxz : 0.012892 dyz : 0.009272 dx2y2 : 0.015837 dxy : 0.008147 f0 : 0.000347 f : 0.003617 f+1 : 0.000345 f-1 : 0.000668 f+2 : 0.000924 f-2 : 0.000459 f+3 : 0.000565 f-3 : 0.000309 129 C s : 3.233565 s : 3.233565 pz : 0.966486 p : 2.968748 px : 1.054088 py : 0.948173 dz2 : 0.013501 d : 0.059374 dxz : 0.008339 dyz : 0.013752 dx2y2 : 0.004772 dxy : 0.019011 f0 : 0.000412 f : 0.003614 f+1 : 0.000346 f-1 : 0.000807 f+2 : 0.000494 f-2 : 0.000940 f+3 : 0.000263 f-3 : 0.000353 130 C s : 3.232394 s : 3.232394 pz : 1.032449 p : 2.986865 px : 1.052047 py : 0.902369 dz2 : 0.011498 d : 0.063472 dxz : 0.007251 dyz : 0.014566 dx2y2 : 0.012167 dxy : 0.017989 f0 : 0.000435 f : 0.003803 f+1 : 0.000445 f-1 : 0.000543 f+2 : 0.000551 f-2 : 0.000287 f+3 : 0.000847 f-3 : 0.000694 131 C s : 3.249177 s : 3.249177 pz : 1.006264 p : 2.954754 px : 1.022267 py : 0.926223 dz2 : 0.010042 d : 0.064631 dxz : 0.013203 dyz : 0.010891 dx2y2 : 0.006266 dxy : 0.024229 f0 : 0.000305 f : 0.003897 f+1 : 0.000492 f-1 : 0.000588 f+2 : 0.000406 f-2 : 0.000772 f+3 : 0.000568 f-3 : 0.000765 132 H s : 0.712394 s : 0.712394 pz : 0.035041 p : 0.090959 px : 0.023470 py : 0.032448 dz2 : 0.001162 d : 0.009341 dxz : 0.001245 dyz : 0.002154 dx2y2 : 0.002273 dxy : 0.002508 133 H s : 0.711340 s : 0.711340 pz : 0.031248 p : 0.089654 px : 0.028908 py : 0.029498 dz2 : 0.000897 d : 0.008936 dxz : 0.002155 dyz : 0.001014 dx2y2 : 0.002107 dxy : 0.002763 134 H s : 0.690382 s : 0.690382 pz : 0.049187 p : 0.110267 px : 0.027364 py : 0.033715 dz2 : 0.002621 d : 0.009147 dxz : 0.002157 dyz : 0.002453 dx2y2 : 0.001068 dxy : 0.000848 135 H s : 0.684502 s : 0.684502 pz : 0.038571 p : 0.094673 px : 0.035071 py : 0.021032 dz2 : 0.001933 d : 0.009225 dxz : 0.002832 dyz : 0.000592 dx2y2 : 0.002144 dxy : 0.001724 136 H s : 0.701739 s : 0.701739 pz : 0.027645 p : 0.088326 px : 0.035933 py : 0.024748 dz2 : 0.001422 d : 0.008983 dxz : 0.002539 dyz : 0.000431 dx2y2 : 0.002297 dxy : 0.002294 137 H s : 0.702352 s : 0.702352 pz : 0.037752 p : 0.088702 px : 0.031368 py : 0.019582 dz2 : 0.003488 d : 0.009077 dxz : 0.002898 dyz : 0.001858 dx2y2 : 0.000408 dxy : 0.000425 138 H s : 0.704373 s : 0.704373 pz : 0.027186 p : 0.104354 px : 0.044693 py : 0.032475 dz2 : 0.001117 d : 0.009368 dxz : 0.001538 dyz : 0.001669 dx2y2 : 0.002969 dxy : 0.002075 139 H s : 0.713213 s : 0.713213 pz : 0.031781 p : 0.087300 px : 0.033443 py : 0.022077 dz2 : 0.000896 d : 0.009372 dxz : 0.003248 dyz : 0.000186 dx2y2 : 0.002862 dxy : 0.002180 140 H s : 0.704648 s : 0.704648 pz : 0.029517 p : 0.091841 px : 0.038809 py : 0.023515 dz2 : 0.002454 d : 0.009484 dxz : 0.002518 dyz : 0.001746 dx2y2 : 0.001659 dxy : 0.001108 141 H s : 0.709503 s : 0.709503 pz : 0.034563 p : 0.087036 px : 0.027232 py : 0.025241 dz2 : 0.001494 d : 0.009191 dxz : 0.002866 dyz : 0.000616 dx2y2 : 0.001812 dxy : 0.002403 142 H s : 0.708410 s : 0.708410 pz : 0.025274 p : 0.086888 px : 0.033874 py : 0.027740 dz2 : 0.001231 d : 0.009132 dxz : 0.000962 dyz : 0.002686 dx2y2 : 0.001757 dxy : 0.002497 143 H s : 0.710626 s : 0.710626 pz : 0.029443 p : 0.089846 px : 0.028357 py : 0.032045 dz2 : 0.002310 d : 0.009633 dxz : 0.002094 dyz : 0.002530 dx2y2 : 0.001636 dxy : 0.001064 144 H s : 0.711300 s : 0.711300 pz : 0.028688 p : 0.085223 px : 0.024442 py : 0.032093 dz2 : 0.000985 d : 0.009489 dxz : 0.000336 dyz : 0.002779 dx2y2 : 0.002572 dxy : 0.002817 145 H s : 0.706553 s : 0.706553 pz : 0.028837 p : 0.085343 px : 0.022762 py : 0.033744 dz2 : 0.002906 d : 0.009144 dxz : 0.001436 dyz : 0.002524 dx2y2 : 0.001167 dxy : 0.001112 146 H s : 0.726033 s : 0.726033 pz : 0.036534 p : 0.089670 px : 0.030506 py : 0.022629 dz2 : 0.000887 d : 0.008988 dxz : 0.002544 dyz : 0.000875 dx2y2 : 0.002453 dxy : 0.002228 147 H s : 0.718012 s : 0.718012 pz : 0.036563 p : 0.092831 px : 0.027125 py : 0.029142 dz2 : 0.001045 d : 0.009456 dxz : 0.000490 dyz : 0.002941 dx2y2 : 0.002186 dxy : 0.002794 148 H s : 0.728283 s : 0.728283 pz : 0.035662 p : 0.092003 px : 0.026469 py : 0.029872 dz2 : 0.003396 d : 0.009203 dxz : 0.002341 dyz : 0.002287 dx2y2 : 0.000479 dxy : 0.000700 149 H s : 0.688145 s : 0.688145 pz : 0.026978 p : 0.093945 px : 0.036628 py : 0.030339 dz2 : 0.001576 d : 0.009322 dxz : 0.000918 dyz : 0.002438 dx2y2 : 0.001942 dxy : 0.002448 150 H s : 0.718406 s : 0.718406 pz : 0.029273 p : 0.089396 px : 0.026053 py : 0.034071 dz2 : 0.002152 d : 0.009341 dxz : 0.001905 dyz : 0.002241 dx2y2 : 0.001798 dxy : 0.001245 151 H s : 0.717588 s : 0.717588 pz : 0.022219 p : 0.091325 px : 0.035445 py : 0.033660 dz2 : 0.000916 d : 0.009170 dxz : 0.000535 dyz : 0.001754 dx2y2 : 0.003211 dxy : 0.002754 152 H s : 0.722500 s : 0.722500 pz : 0.027887 p : 0.090505 px : 0.028009 py : 0.034609 dz2 : 0.002208 d : 0.009193 dxz : 0.002609 dyz : 0.001849 dx2y2 : 0.001065 dxy : 0.001462 153 H s : 0.886543 s : 0.886543 pz : 0.015469 p : 0.033880 px : 0.008524 py : 0.009887 dz2 : 0.000205 d : 0.002093 dxz : 0.000878 dyz : 0.000831 dx2y2 : 0.000058 dxy : 0.000122 154 H s : 0.862085 s : 0.862085 pz : 0.012032 p : 0.033699 px : 0.011614 py : 0.010053 dz2 : 0.000631 d : 0.002034 dxz : 0.000246 dyz : 0.000611 dx2y2 : 0.000317 dxy : 0.000229 155 H s : 0.906018 s : 0.906018 pz : 0.013336 p : 0.033173 px : 0.010324 py : 0.009513 dz2 : 0.000604 d : 0.002058 dxz : 0.000174 dyz : 0.000430 dx2y2 : 0.000426 dxy : 0.000423 156 H s : 0.872616 s : 0.872616 pz : 0.008812 p : 0.033012 px : 0.009475 py : 0.014725 dz2 : 0.000082 d : 0.002012 dxz : 0.000225 dyz : 0.000651 dx2y2 : 0.000502 dxy : 0.000551 157 H s : 0.870380 s : 0.870380 pz : 0.007596 p : 0.034110 px : 0.016146 py : 0.010367 dz2 : 0.000240 d : 0.001944 dxz : 0.000564 dyz : 0.000100 dx2y2 : 0.000457 dxy : 0.000583 158 H s : 0.879841 s : 0.879841 pz : 0.014365 p : 0.033296 px : 0.008673 py : 0.010258 dz2 : 0.000607 d : 0.001974 dxz : 0.000404 dyz : 0.000347 dx2y2 : 0.000303 dxy : 0.000314 159 H s : 0.872032 s : 0.872032 pz : 0.012632 p : 0.034359 px : 0.011791 py : 0.009936 dz2 : 0.000580 d : 0.002069 dxz : 0.000328 dyz : 0.000680 dx2y2 : 0.000246 dxy : 0.000235 160 H s : 0.924333 s : 0.924333 pz : 0.016835 p : 0.036670 px : 0.010043 py : 0.009792 dz2 : 0.000665 d : 0.002185 dxz : 0.000251 dyz : 0.000610 dx2y2 : 0.000363 dxy : 0.000296 161 H s : 0.977981 s : 0.977981 pz : 0.017188 p : 0.036672 px : 0.009416 py : 0.010068 dz2 : 0.000295 d : 0.002164 dxz : 0.000834 dyz : 0.000844 dx2y2 : 0.000073 dxy : 0.000118 162 H s : 0.916102 s : 0.916102 pz : 0.009345 p : 0.034164 px : 0.009701 py : 0.015118 dz2 : 0.000177 d : 0.002200 dxz : 0.000224 dyz : 0.000677 dx2y2 : 0.000548 dxy : 0.000574 163 H s : 0.910549 s : 0.910549 pz : 0.010787 p : 0.034502 px : 0.014138 py : 0.009577 dz2 : 0.000532 d : 0.002191 dxz : 0.000290 dyz : 0.000410 dx2y2 : 0.000445 dxy : 0.000515 164 H s : 0.856875 s : 0.856875 pz : 0.011573 p : 0.034368 px : 0.010212 py : 0.012583 dz2 : 0.000679 d : 0.002099 dxz : 0.000324 dyz : 0.000382 dx2y2 : 0.000405 dxy : 0.000310 165 H s : 0.847979 s : 0.847979 pz : 0.010067 p : 0.033533 px : 0.014961 py : 0.008506 dz2 : 0.000326 d : 0.002032 dxz : 0.000579 dyz : 0.000128 dx2y2 : 0.000381 dxy : 0.000618 166 H s : 0.919763 s : 0.919763 pz : 0.013422 p : 0.036423 px : 0.011925 py : 0.011076 dz2 : 0.000705 d : 0.002183 dxz : 0.000372 dyz : 0.000529 dx2y2 : 0.000309 dxy : 0.000269 167 H s : 0.856276 s : 0.856276 pz : 0.010584 p : 0.027896 px : 0.010245 py : 0.007066 dz2 : 0.000712 d : 0.002126 dxz : 0.000617 dyz : 0.000138 dx2y2 : 0.000377 dxy : 0.000282 168 H s : 0.876538 s : 0.876538 pz : 0.006968 p : 0.027236 px : 0.013701 py : 0.006567 dz2 : 0.000254 d : 0.002126 dxz : 0.000606 dyz : 0.000196 dx2y2 : 0.000472 dxy : 0.000598 169 H s : 0.855172 s : 0.855172 pz : 0.013882 p : 0.036920 px : 0.012761 py : 0.010277 dz2 : 0.000638 d : 0.001968 dxz : 0.000131 dyz : 0.000596 dx2y2 : 0.000335 dxy : 0.000267 170 H s : 0.854845 s : 0.854845 pz : 0.019583 p : 0.040405 px : 0.008626 py : 0.012196 dz2 : 0.000523 d : 0.002191 dxz : 0.000719 dyz : 0.000554 dx2y2 : 0.000137 dxy : 0.000258 171 H s : 0.845898 s : 0.845898 pz : 0.014796 p : 0.028858 px : 0.007988 py : 0.006074 dz2 : 0.000248 d : 0.002009 dxz : 0.000787 dyz : 0.000790 dx2y2 : 0.000048 dxy : 0.000136 172 H s : 0.846545 s : 0.846545 pz : 0.009258 p : 0.029650 px : 0.012176 py : 0.008215 dz2 : 0.000464 d : 0.001970 dxz : 0.000261 dyz : 0.000324 dx2y2 : 0.000378 dxy : 0.000542 173 H s : 0.918986 s : 0.918986 pz : 0.011751 p : 0.043458 px : 0.013435 py : 0.018271 dz2 : 0.000117 d : 0.002558 dxz : 0.000592 dyz : 0.000555 dx2y2 : 0.000929 dxy : 0.000366 174 H s : 0.869578 s : 0.869578 pz : 0.016409 p : 0.044072 px : 0.014945 py : 0.012719 dz2 : 0.000642 d : 0.002368 dxz : 0.000286 dyz : 0.000458 dx2y2 : 0.000432 dxy : 0.000549 175 H s : 0.863133 s : 0.863133 pz : 0.010907 p : 0.029936 px : 0.010663 py : 0.008366 dz2 : 0.000258 d : 0.002214 dxz : 0.000582 dyz : 0.000324 dx2y2 : 0.000548 dxy : 0.000502 176 H s : 0.851209 s : 0.851209 pz : 0.011112 p : 0.027128 px : 0.006163 py : 0.009853 dz2 : 0.000290 d : 0.001982 dxz : 0.000791 dyz : 0.000690 dx2y2 : 0.000138 dxy : 0.000072 177 H s : 0.853595 s : 0.853595 pz : 0.008321 p : 0.029490 px : 0.008759 py : 0.012411 dz2 : 0.000450 d : 0.002102 dxz : 0.000255 dyz : 0.000395 dx2y2 : 0.000765 dxy : 0.000237 178 H s : 0.885163 s : 0.885163 pz : 0.016062 p : 0.036930 px : 0.010110 py : 0.010758 dz2 : 0.000676 d : 0.002145 dxz : 0.000421 dyz : 0.000311 dx2y2 : 0.000358 dxy : 0.000378 179 H s : 0.907038 s : 0.907038 pz : 0.009789 p : 0.037748 px : 0.016457 py : 0.011502 dz2 : 0.000373 d : 0.002165 dxz : 0.000658 dyz : 0.000131 dx2y2 : 0.000313 dxy : 0.000691 180 H s : 0.821665 s : 0.821665 pz : 0.027719 p : 0.052952 px : 0.010127 py : 0.015106 dz2 : 0.000352 d : 0.002700 dxz : 0.000840 dyz : 0.001178 dx2y2 : 0.000142 dxy : 0.000189 181 H s : 0.882531 s : 0.882531 pz : 0.014190 p : 0.033566 px : 0.011416 py : 0.007961 dz2 : 0.000637 d : 0.002186 dxz : 0.000198 dyz : 0.000736 dx2y2 : 0.000317 dxy : 0.000298 182 H s : 0.902551 s : 0.902551 pz : 0.014325 p : 0.032089 px : 0.008964 py : 0.008800 dz2 : 0.000385 d : 0.002059 dxz : 0.000731 dyz : 0.000761 dx2y2 : 0.000061 dxy : 0.000120 183 H s : 0.875327 s : 0.875327 pz : 0.009830 p : 0.030316 px : 0.008618 py : 0.011867 dz2 : 0.000072 d : 0.001930 dxz : 0.000182 dyz : 0.000708 dx2y2 : 0.000444 dxy : 0.000524 184 H s : 0.885826 s : 0.885826 pz : 0.010029 p : 0.032226 px : 0.014632 py : 0.007566 dz2 : 0.000540 d : 0.002110 dxz : 0.000231 dyz : 0.000427 dx2y2 : 0.000319 dxy : 0.000593 185 H s : 0.860018 s : 0.860018 pz : 0.011536 p : 0.031890 px : 0.009586 py : 0.010768 dz2 : 0.000648 d : 0.002030 dxz : 0.000363 dyz : 0.000300 dx2y2 : 0.000371 dxy : 0.000348 186 H s : 0.867088 s : 0.867088 pz : 0.010854 p : 0.031485 px : 0.012184 py : 0.008447 dz2 : 0.000398 d : 0.002004 dxz : 0.000497 dyz : 0.000121 dx2y2 : 0.000515 dxy : 0.000473 187 H s : 0.865430 s : 0.865430 pz : 0.014654 p : 0.032182 px : 0.008211 py : 0.009317 dz2 : 0.000555 d : 0.002100 dxz : 0.000568 dyz : 0.000500 dx2y2 : 0.000186 dxy : 0.000291 188 H s : 0.850585 s : 0.850585 pz : 0.011932 p : 0.035968 px : 0.010887 py : 0.013149 dz2 : 0.000669 d : 0.001890 dxz : 0.000427 dyz : 0.000134 dx2y2 : 0.000364 dxy : 0.000297 189 H s : 0.848916 s : 0.848916 pz : 0.009077 p : 0.035135 px : 0.015151 py : 0.010906 dz2 : 0.000168 d : 0.001921 dxz : 0.000653 dyz : 0.000145 dx2y2 : 0.000203 dxy : 0.000752 190 H s : 0.947882 s : 0.947882 pz : 0.008093 p : 0.035354 px : 0.015252 py : 0.012009 dz2 : 0.000187 d : 0.001928 dxz : 0.000479 dyz : 0.000312 dx2y2 : 0.000657 dxy : 0.000293 191 H s : 0.864574 s : 0.864574 pz : 0.008007 p : 0.033747 px : 0.013649 py : 0.012091 dz2 : 0.000260 d : 0.001974 dxz : 0.000451 dyz : 0.000314 dx2y2 : 0.000696 dxy : 0.000253 192 H s : 0.847229 s : 0.847229 pz : 0.015311 p : 0.032807 px : 0.009827 py : 0.007670 dz2 : 0.000388 d : 0.001836 dxz : 0.000554 dyz : 0.000559 dx2y2 : 0.000142 dxy : 0.000192 193 H s : 0.869210 s : 0.869210 pz : 0.010525 p : 0.032732 px : 0.013575 py : 0.008632 dz2 : 0.000666 d : 0.001934 dxz : 0.000071 dyz : 0.000326 dx2y2 : 0.000201 dxy : 0.000670 194 H s : 0.865494 s : 0.865494 pz : 0.010016 p : 0.029309 px : 0.008352 py : 0.010941 dz2 : 0.000451 d : 0.001963 dxz : 0.000239 dyz : 0.000263 dx2y2 : 0.000756 dxy : 0.000255 195 H s : 0.889380 s : 0.889380 pz : 0.014818 p : 0.032104 px : 0.007753 py : 0.009533 dz2 : 0.000380 d : 0.002037 dxz : 0.000626 dyz : 0.000723 dx2y2 : 0.000139 dxy : 0.000168 196 H s : 0.895570 s : 0.895570 pz : 0.010843 p : 0.033521 px : 0.011539 py : 0.011139 dz2 : 0.000615 d : 0.001988 dxz : 0.000390 dyz : 0.000210 dx2y2 : 0.000362 dxy : 0.000410 197 H s : 0.884155 s : 0.884155 pz : 0.010999 p : 0.038109 px : 0.013063 py : 0.014047 dz2 : 0.000478 d : 0.001895 dxz : 0.000190 dyz : 0.000344 dx2y2 : 0.000521 dxy : 0.000362 198 H s : 0.856043 s : 0.856043 pz : 0.014839 p : 0.032621 px : 0.007241 py : 0.010541 dz2 : 0.000291 d : 0.001765 dxz : 0.000567 dyz : 0.000677 dx2y2 : 0.000140 dxy : 0.000091 199 H s : 0.857793 s : 0.857793 pz : 0.009392 p : 0.031351 px : 0.008282 py : 0.013677 dz2 : 0.000345 d : 0.001905 dxz : 0.000144 dyz : 0.000446 dx2y2 : 0.000198 dxy : 0.000772 200 H s : 0.895275 s : 0.895275 pz : 0.009293 p : 0.034137 px : 0.011860 py : 0.012984 dz2 : 0.000543 d : 0.001821 dxz : 0.000223 dyz : 0.000290 dx2y2 : 0.000447 dxy : 0.000318 201 H s : 0.847327 s : 0.847327 pz : 0.010156 p : 0.034237 px : 0.010916 py : 0.013165 dz2 : 0.000576 d : 0.002026 dxz : 0.000310 dyz : 0.000240 dx2y2 : 0.000275 dxy : 0.000626 202 H s : 0.915066 s : 0.915066 pz : 0.010267 p : 0.029943 px : 0.011943 py : 0.007732 dz2 : 0.000092 d : 0.001932 dxz : 0.000781 dyz : 0.000118 dx2y2 : 0.000410 dxy : 0.000530 203 H s : 0.861633 s : 0.861633 pz : 0.011384 p : 0.030196 px : 0.010551 py : 0.008261 dz2 : 0.000665 d : 0.001979 dxz : 0.000370 dyz : 0.000265 dx2y2 : 0.000468 dxy : 0.000212 204 H s : 0.918472 s : 0.918472 pz : 0.010721 p : 0.031602 px : 0.009906 py : 0.010975 dz2 : 0.000331 d : 0.002105 dxz : 0.000178 dyz : 0.000563 dx2y2 : 0.000809 dxy : 0.000223 205 H s : 0.876041 s : 0.876041 pz : 0.009123 p : 0.032201 px : 0.015379 py : 0.007699 dz2 : 0.000338 d : 0.001941 dxz : 0.000560 dyz : 0.000069 dx2y2 : 0.000229 dxy : 0.000745 206 H s : 0.890067 s : 0.890067 pz : 0.011980 p : 0.033564 px : 0.010949 py : 0.010635 dz2 : 0.000333 d : 0.001843 dxz : 0.000353 dyz : 0.000267 dx2y2 : 0.000513 dxy : 0.000377 207 H s : 0.895144 s : 0.895144 pz : 0.010900 p : 0.029508 px : 0.008699 py : 0.009909 dz2 : 0.000582 d : 0.001888 dxz : 0.000282 dyz : 0.000340 dx2y2 : 0.000402 dxy : 0.000282 208 H s : 0.895009 s : 0.895009 pz : 0.013945 p : 0.034049 px : 0.012687 py : 0.007417 dz2 : 0.000643 d : 0.001956 dxz : 0.000234 dyz : 0.000529 dx2y2 : 0.000330 dxy : 0.000219 209 H s : 0.862249 s : 0.862249 pz : 0.013474 p : 0.031268 px : 0.009619 py : 0.008176 dz2 : 0.000587 d : 0.001770 dxz : 0.000290 dyz : 0.000199 dx2y2 : 0.000518 dxy : 0.000176 210 H s : 0.897214 s : 0.897214 pz : 0.011206 p : 0.031932 px : 0.009105 py : 0.011621 dz2 : 0.000325 d : 0.001997 dxz : 0.000325 dyz : 0.000401 dx2y2 : 0.000744 dxy : 0.000202 211 H s : 0.888034 s : 0.888034 pz : 0.010922 p : 0.029821 px : 0.007459 py : 0.011440 dz2 : 0.000583 d : 0.001928 dxz : 0.000362 dyz : 0.000184 dx2y2 : 0.000288 dxy : 0.000510 212 H s : 0.887070 s : 0.887070 pz : 0.010069 p : 0.032320 px : 0.012126 py : 0.010126 dz2 : 0.000696 d : 0.001926 dxz : 0.000320 dyz : 0.000315 dx2y2 : 0.000407 dxy : 0.000188 213 H s : 0.920164 s : 0.920164 pz : 0.008697 p : 0.033091 px : 0.010376 py : 0.014018 dz2 : 0.000115 d : 0.002133 dxz : 0.000052 dyz : 0.000913 dx2y2 : 0.000152 dxy : 0.000901 214 H s : 0.875883 s : 0.875883 pz : 0.010982 p : 0.030607 px : 0.007433 py : 0.012192 dz2 : 0.000380 d : 0.001942 dxz : 0.000152 dyz : 0.000435 dx2y2 : 0.000179 dxy : 0.000796 215 H s : 0.895309 s : 0.895309 pz : 0.011619 p : 0.031641 px : 0.007696 py : 0.012326 dz2 : 0.000466 d : 0.002014 dxz : 0.000246 dyz : 0.000333 dx2y2 : 0.000759 dxy : 0.000211 216 H s : 0.889038 s : 0.889038 pz : 0.009795 p : 0.031224 px : 0.013936 py : 0.007493 dz2 : 0.000082 d : 0.001892 dxz : 0.000614 dyz : 0.000255 dx2y2 : 0.000794 dxy : 0.000146 217 H s : 0.921091 s : 0.921091 pz : 0.009365 p : 0.031655 px : 0.011907 py : 0.010384 dz2 : 0.000209 d : 0.002140 dxz : 0.000674 dyz : 0.000145 dx2y2 : 0.000624 dxy : 0.000488 218 H s : 0.898294 s : 0.898294 pz : 0.009185 p : 0.031327 px : 0.010846 py : 0.011295 dz2 : 0.000176 d : 0.002036 dxz : 0.000454 dyz : 0.000389 dx2y2 : 0.000823 dxy : 0.000194 219 H s : 0.963286 s : 0.963286 pz : 0.007528 p : 0.032360 px : 0.010248 py : 0.014583 dz2 : 0.000518 d : 0.001994 dxz : 0.000216 dyz : 0.000328 dx2y2 : 0.000564 dxy : 0.000368 220 H s : 0.954449 s : 0.954449 pz : 0.010862 p : 0.032324 px : 0.009077 py : 0.012385 dz2 : 0.000386 d : 0.001961 dxz : 0.000353 dyz : 0.000343 dx2y2 : 0.000701 dxy : 0.000179 221 H s : 0.905892 s : 0.905892 pz : 0.008076 p : 0.030155 px : 0.011165 py : 0.010915 dz2 : 0.000662 d : 0.001887 dxz : 0.000218 dyz : 0.000352 dx2y2 : 0.000397 dxy : 0.000257 222 H s : 0.917084 s : 0.917084 pz : 0.007435 p : 0.030053 px : 0.010764 py : 0.011854 dz2 : 0.000059 d : 0.001998 dxz : 0.000704 dyz : 0.000232 dx2y2 : 0.000706 dxy : 0.000296 223 H s : 0.868108 s : 0.868108 pz : 0.011619 p : 0.035856 px : 0.009607 py : 0.014630 dz2 : 0.000065 d : 0.001751 dxz : 0.000085 dyz : 0.000769 dx2y2 : 0.000175 dxy : 0.000657 224 H s : 0.897119 s : 0.897119 pz : 0.009684 p : 0.033619 px : 0.013149 py : 0.010786 dz2 : 0.000072 d : 0.001593 dxz : 0.000594 dyz : 0.000146 dx2y2 : 0.000548 dxy : 0.000232 225 H s : 0.876440 s : 0.876440 pz : 0.012958 p : 0.034338 px : 0.010776 py : 0.010605 dz2 : 0.000615 d : 0.001790 dxz : 0.000264 dyz : 0.000462 dx2y2 : 0.000179 dxy : 0.000269 226 H s : 0.890156 s : 0.890156 pz : 0.009481 p : 0.034087 px : 0.013299 py : 0.011307 dz2 : 0.000219 d : 0.001654 dxz : 0.000389 dyz : 0.000156 dx2y2 : 0.000579 dxy : 0.000311 227 H s : 0.875284 s : 0.875284 pz : 0.013870 p : 0.032665 px : 0.009361 py : 0.009434 dz2 : 0.000161 d : 0.001619 dxz : 0.000647 dyz : 0.000778 dx2y2 : 0.000002 dxy : 0.000030 228 H s : 0.889258 s : 0.889258 pz : 0.010118 p : 0.033990 px : 0.012782 py : 0.011091 dz2 : 0.000276 d : 0.001676 dxz : 0.000355 dyz : 0.000173 dx2y2 : 0.000571 dxy : 0.000300 229 H s : 0.868888 s : 0.868888 pz : 0.010972 p : 0.034141 px : 0.012437 py : 0.010733 dz2 : 0.000434 d : 0.001610 dxz : 0.000252 dyz : 0.000232 dx2y2 : 0.000461 dxy : 0.000231 230 H s : 0.896070 s : 0.896070 pz : 0.010450 p : 0.034899 px : 0.012212 py : 0.012237 dz2 : 0.000128 d : 0.001747 dxz : 0.000418 dyz : 0.000360 dx2y2 : 0.000671 dxy : 0.000169 231 H s : 0.879744 s : 0.879744 pz : 0.010292 p : 0.032243 px : 0.010661 py : 0.011290 dz2 : 0.000448 d : 0.001704 dxz : 0.000281 dyz : 0.000257 dx2y2 : 0.000427 dxy : 0.000290 232 H s : 0.891508 s : 0.891508 pz : 0.011214 p : 0.035941 px : 0.014670 py : 0.010057 dz2 : 0.000141 d : 0.001819 dxz : 0.000665 dyz : 0.000093 dx2y2 : 0.000205 dxy : 0.000715 233 H s : 0.873363 s : 0.873363 pz : 0.014268 p : 0.036265 px : 0.011987 py : 0.010009 dz2 : 0.000434 d : 0.001689 dxz : 0.000241 dyz : 0.000645 dx2y2 : 0.000217 dxy : 0.000152 234 H s : 0.862433 s : 0.862433 pz : 0.011154 p : 0.032814 px : 0.009127 py : 0.012533 dz2 : 0.000389 d : 0.001590 dxz : 0.000172 dyz : 0.000316 dx2y2 : 0.000365 dxy : 0.000348 235 H s : 0.900167 s : 0.900167 pz : 0.012441 p : 0.033997 px : 0.011004 py : 0.010552 dz2 : 0.000475 d : 0.001647 dxz : 0.000360 dyz : 0.000444 dx2y2 : 0.000155 dxy : 0.000213 236 H s : 0.894541 s : 0.894541 pz : 0.010494 p : 0.037024 px : 0.014653 py : 0.011877 dz2 : 0.000152 d : 0.001760 dxz : 0.000465 dyz : 0.000259 dx2y2 : 0.000574 dxy : 0.000309 237 H s : 0.879242 s : 0.879242 pz : 0.009963 p : 0.033365 px : 0.010733 py : 0.012669 dz2 : 0.000333 d : 0.001698 dxz : 0.000237 dyz : 0.000309 dx2y2 : 0.000583 dxy : 0.000235 238 H s : 0.880885 s : 0.880885 pz : 0.010522 p : 0.033570 px : 0.013140 py : 0.009908 dz2 : 0.000047 d : 0.001746 dxz : 0.000720 dyz : 0.000052 dx2y2 : 0.000337 dxy : 0.000590 239 H s : 0.878656 s : 0.878656 pz : 0.014063 p : 0.034933 px : 0.011361 py : 0.009509 dz2 : 0.000408 d : 0.001703 dxz : 0.000421 dyz : 0.000598 dx2y2 : 0.000179 dxy : 0.000097 240 H s : 0.882803 s : 0.882803 pz : 0.011452 p : 0.032949 px : 0.010308 py : 0.011189 dz2 : 0.000561 d : 0.001621 dxz : 0.000220 dyz : 0.000187 dx2y2 : 0.000476 dxy : 0.000178 241 H s : 0.876981 s : 0.876981 pz : 0.009133 p : 0.032001 px : 0.013058 py : 0.009810 dz2 : 0.000057 d : 0.001639 dxz : 0.000476 dyz : 0.000244 dx2y2 : 0.000644 dxy : 0.000218 242 H s : 0.904960 s : 0.904960 pz : 0.012777 p : 0.032741 px : 0.010247 py : 0.009716 dz2 : 0.000478 d : 0.001687 dxz : 0.000303 dyz : 0.000575 dx2y2 : 0.000122 dxy : 0.000208 243 H s : 0.891370 s : 0.891370 pz : 0.011100 p : 0.034992 px : 0.012112 py : 0.011779 dz2 : 0.000476 d : 0.001674 dxz : 0.000225 dyz : 0.000213 dx2y2 : 0.000502 dxy : 0.000258 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.006486 1 C : -0.017674 2 C : -0.040433 3 C : -0.025192 4 C : -0.105115 5 C : 0.016975 6 C : -0.055346 7 C : 0.007308 8 C : 0.004708 9 C : -0.178691 10 O : 0.120958 11 H : 0.017522 12 H : 0.030307 13 H : 0.021939 14 H : 0.013962 15 H : 0.012219 16 H : 0.016321 17 H : 0.017813 18 H : 0.025852 19 H : 0.016172 20 H : 0.011962 21 H : 0.018616 22 H : 0.010200 23 H : 0.007523 24 H : 0.018082 25 H : 0.011366 26 H : -0.052178 27 C : -0.171064 28 O : 0.274121 29 C : -0.137117 30 O : 0.259744 31 C : -0.156438 32 O : 0.262156 33 C : -0.154942 34 O : 0.220956 35 C : -0.124451 36 O : 0.219585 37 C : -0.122368 38 O : 0.224992 39 C : -0.207820 40 O : 0.274069 41 C : -0.195284 42 O : 0.193525 43 C : -0.155768 44 O : 0.229475 45 C : -0.182461 46 O : 0.278200 47 C : -0.197395 48 O : 0.277560 49 C : -0.140506 50 O : 0.249334 51 C : -0.121965 52 O : 0.217833 53 C : -0.175618 54 O : 0.276979 55 C : -0.248335 56 O : 0.309630 57 C : -0.305325 58 O : 0.261319 59 C : -0.137832 60 O : 0.260897 61 C : -0.139262 62 O : 0.276306 63 C : -0.276364 64 O : 0.238514 65 C : -0.265792 66 O : 0.231872 67 C : -0.216296 68 O : 0.297635 69 C : -0.195278 70 O : 0.279958 71 C : -0.291312 72 O : 0.314530 73 C : -0.225502 74 O : 0.260541 75 C : -0.256844 76 O : 0.263534 77 C : -0.156681 78 O : 0.346357 79 C : -0.155358 80 O : 0.311348 81 C : -0.183491 82 O : 0.262426 83 C : -0.177548 84 O : 0.197959 85 C : -0.169196 86 O : 0.190612 87 C : -0.158174 88 O : 0.195309 89 C : -0.152157 90 O : 0.212881 91 C : -0.165497 92 O : 0.192194 93 C : -0.196175 94 O : 0.183344 95 C : -0.179387 96 O : 0.197606 97 C : -0.099399 98 O : 0.251485 99 C : -0.102820 100 O : 0.312385 101 C : -0.110180 102 O : 0.293182 103 C : -0.118712 104 O : 0.316552 105 C : -0.100019 106 O : 0.299665 107 C : -0.060908 108 O : 0.277540 109 C : -0.105623 110 O : 0.261390 111 C : -0.151532 112 C : -0.148460 113 C : -0.102926 114 C : -0.112780 115 C : -0.100904 116 C : -0.137685 117 C : -0.072844 118 C : -0.180268 119 C : -0.239409 120 C : -0.189201 121 C : -0.213366 122 C : -0.237564 123 C : -0.181416 124 C : -0.173740 125 C : -0.011547 126 C : 0.007294 127 C : -0.018469 128 C : 0.000394 129 C : -0.017582 130 C : -0.018587 131 C : -0.031710 132 H : -0.138795 133 H : -0.139764 134 H : -0.197763 135 H : -0.162305 136 H : -0.155351 137 H : -0.147039 138 H : -0.194345 139 H : -0.121190 140 H : -0.130518 141 H : -0.136240 142 H : -0.132781 143 H : -0.123470 144 H : -0.114812 145 H : -0.118899 146 H : -0.132330 147 H : -0.138565 148 H : -0.156676 149 H : -0.143046 150 H : -0.123605 151 H : -0.136031 152 H : -0.141626 153 H : 0.030168 154 H : 0.029030 155 H : 0.027830 156 H : 0.041831 157 H : 0.034570 158 H : 0.030529 159 H : 0.039086 160 H : 0.034873 161 H : 0.011846 162 H : 0.024990 163 H : 0.018789 164 H : 0.025139 165 H : 0.025615 166 H : 0.021581 167 H : 0.029519 168 H : 0.026676 169 H : 0.017397 170 H : 0.019915 171 H : 0.031320 172 H : 0.033000 173 H : 0.016380 174 H : 0.017377 175 H : 0.030708 176 H : 0.036088 177 H : 0.032092 178 H : 0.031131 179 H : 0.024405 180 H : -0.025475 181 H : 0.034167 182 H : 0.039782 183 H : 0.037189 184 H : 0.022027 185 H : 0.039802 186 H : 0.039975 187 H : 0.042735 188 H : 0.016288 189 H : 0.006947 190 H : 0.014865 191 H : 0.016805 192 H : 0.028417 193 H : 0.008143 194 H : 0.026142 195 H : 0.019275 196 H : 0.013427 197 H : 0.013712 198 H : 0.020225 199 H : 0.016485 200 H : 0.014259 201 H : 0.014417 202 H : 0.013479 203 H : 0.021846 204 H : 0.011676 205 H : 0.023536 206 H : 0.013938 207 H : 0.006616 208 H : 0.007558 209 H : 0.019069 210 H : 0.015673 211 H : 0.013626 212 H : 0.011496 213 H : 0.001577 214 H : 0.007129 215 H : 0.010808 216 H : 0.035047 217 H : 0.016811 218 H : 0.008532 219 H : 0.012551 220 H : 0.005920 221 H : 0.014418 222 H : 0.014308 223 H : 0.021768 224 H : 0.011438 225 H : 0.024887 226 H : 0.019606 227 H : 0.015143 228 H : 0.015962 229 H : 0.018063 230 H : 0.013562 231 H : 0.020421 232 H : 0.014646 233 H : 0.011450 234 H : 0.018456 235 H : 0.001104 236 H : 0.019401 237 H : 0.020150 238 H : 0.015894 239 H : 0.018894 240 H : 0.016465 241 H : 0.023732 242 H : 0.015617 243 H : 0.012160 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.690685 s : 2.690685 pz : 0.946875 p : 2.881656 px : 0.981551 py : 0.953229 dz2 : 0.075076 d : 0.393393 dxz : 0.064601 dyz : 0.112533 dx2y2 : 0.083214 dxy : 0.057968 f0 : 0.007057 f : 0.040753 f+1 : 0.005568 f-1 : 0.006672 f+2 : 0.005737 f-2 : 0.006742 f+3 : 0.004839 f-3 : 0.004138 1 C s : 2.688234 s : 2.688234 pz : 0.941815 p : 2.885722 px : 0.951164 py : 0.992744 dz2 : 0.058840 d : 0.402019 dxz : 0.095398 dyz : 0.098655 dx2y2 : 0.088241 dxy : 0.060886 f0 : 0.007690 f : 0.041699 f+1 : 0.007203 f-1 : 0.003521 f+2 : 0.007103 f-2 : 0.004824 f+3 : 0.005598 f-3 : 0.005760 2 C s : 2.728261 s : 2.728261 pz : 0.885714 p : 2.762995 px : 0.918246 py : 0.959035 dz2 : 0.086122 d : 0.496528 dxz : 0.087560 dyz : 0.105788 dx2y2 : 0.120166 dxy : 0.096892 f0 : 0.007663 f : 0.052649 f+1 : 0.004872 f-1 : 0.007894 f+2 : 0.004946 f-2 : 0.010583 f+3 : 0.008420 f-3 : 0.008270 3 C s : 2.732367 s : 2.732367 pz : 0.883527 p : 2.868733 px : 0.962065 py : 1.023142 dz2 : 0.025900 d : 0.384963 dxz : 0.061605 dyz : 0.038177 dx2y2 : 0.132972 dxy : 0.126309 f0 : 0.002581 f : 0.039129 f+1 : 0.003774 f-1 : 0.003070 f+2 : 0.003934 f-2 : 0.004742 f+3 : 0.008000 f-3 : 0.013029 4 C s : 2.724762 s : 2.724762 pz : 0.839061 p : 2.826193 px : 0.972893 py : 1.014240 dz2 : 0.037675 d : 0.501608 dxz : 0.070369 dyz : 0.085842 dx2y2 : 0.163012 dxy : 0.144710 f0 : 0.003630 f : 0.052552 f+1 : 0.004313 f-1 : 0.004533 f+2 : 0.005279 f-2 : 0.007424 f+3 : 0.009406 f-3 : 0.017967 5 C s : 2.696242 s : 2.696242 pz : 0.976476 p : 2.974129 px : 0.980326 py : 1.017327 dz2 : 0.075748 d : 0.281941 dxz : 0.067267 dyz : 0.025546 dx2y2 : 0.034576 dxy : 0.078804 f0 : 0.003232 f : 0.030712 f+1 : 0.006281 f-1 : 0.004870 f+2 : 0.005156 f-2 : 0.003984 f+3 : 0.004385 f-3 : 0.002804 6 C s : 2.738025 s : 2.738025 pz : 0.954843 p : 2.918060 px : 0.974697 py : 0.988521 dz2 : 0.050327 d : 0.360357 dxz : 0.067162 dyz : 0.082418 dx2y2 : 0.091586 dxy : 0.068863 f0 : 0.004150 f : 0.038903 f+1 : 0.003041 f-1 : 0.006823 f+2 : 0.004532 f-2 : 0.006411 f+3 : 0.007436 f-3 : 0.006510 7 C s : 2.699656 s : 2.699656 pz : 1.002535 p : 2.967400 px : 0.952524 py : 1.012341 dz2 : 0.038364 d : 0.294874 dxz : 0.077703 dyz : 0.051261 dx2y2 : 0.071146 dxy : 0.056399 f0 : 0.002780 f : 0.030762 f+1 : 0.005336 f-1 : 0.003974 f+2 : 0.003957 f-2 : 0.003658 f+3 : 0.005237 f-3 : 0.005821 8 C s : 2.695698 s : 2.695698 pz : 1.002415 p : 2.975495 px : 1.003814 py : 0.969266 dz2 : 0.057101 d : 0.292421 dxz : 0.055953 dyz : 0.043893 dx2y2 : 0.049747 dxy : 0.085728 f0 : 0.003275 f : 0.031678 f+1 : 0.004087 f-1 : 0.004434 f+2 : 0.005319 f-2 : 0.003225 f+3 : 0.005030 f-3 : 0.006308 9 C s : 2.768735 s : 2.768735 pz : 0.961716 p : 2.657675 px : 0.742727 py : 0.953232 dz2 : 0.140722 d : 0.657758 dxz : 0.076801 dyz : 0.176713 dx2y2 : 0.141613 dxy : 0.121909 f0 : 0.007186 f : 0.094522 f+1 : 0.005678 f-1 : 0.027645 f+2 : 0.010245 f-2 : 0.016658 f+3 : 0.012679 f-3 : 0.014431 10 O s : 3.411084 s : 3.411084 pz : 1.583556 p : 4.394521 px : 1.303390 py : 1.507576 dz2 : 0.010790 d : 0.067718 dxz : 0.007109 dyz : 0.018638 dx2y2 : 0.015469 dxy : 0.015713 f0 : 0.000565 f : 0.005720 f+1 : 0.000301 f-1 : 0.001229 f+2 : 0.000664 f-2 : 0.001048 f+3 : 0.001082 f-3 : 0.000831 11 H s : 0.792139 s : 0.792139 pz : 0.042046 p : 0.161065 px : 0.076050 py : 0.042969 dz2 : 0.003040 d : 0.029274 dxz : 0.008501 dyz : 0.001367 dx2y2 : 0.007524 dxy : 0.008842 12 H s : 0.794801 s : 0.794801 pz : 0.045535 p : 0.145236 px : 0.044576 py : 0.055125 dz2 : 0.005271 d : 0.029655 dxz : 0.003627 dyz : 0.007305 dx2y2 : 0.007481 dxy : 0.005971 13 H s : 0.799286 s : 0.799286 pz : 0.045010 p : 0.148984 px : 0.040961 py : 0.063012 dz2 : 0.004961 d : 0.029792 dxz : 0.003036 dyz : 0.007990 dx2y2 : 0.007218 dxy : 0.006588 14 H s : 0.782277 s : 0.782277 pz : 0.068523 p : 0.174428 px : 0.042212 py : 0.063694 dz2 : 0.006891 d : 0.029332 dxz : 0.003866 dyz : 0.007492 dx2y2 : 0.005674 dxy : 0.005409 15 H s : 0.805230 s : 0.805230 pz : 0.047603 p : 0.153251 px : 0.043236 py : 0.062413 dz2 : 0.002848 d : 0.029299 dxz : 0.001769 dyz : 0.007454 dx2y2 : 0.008595 dxy : 0.008634 16 H s : 0.794075 s : 0.794075 pz : 0.070003 p : 0.160102 px : 0.045945 py : 0.044154 dz2 : 0.009550 d : 0.029502 dxz : 0.008039 dyz : 0.007641 dx2y2 : 0.001842 dxy : 0.002431 17 H s : 0.800491 s : 0.800491 pz : 0.039826 p : 0.152366 px : 0.045392 py : 0.067148 dz2 : 0.002602 d : 0.029331 dxz : 0.002184 dyz : 0.007407 dx2y2 : 0.008368 dxy : 0.008769 18 H s : 0.796633 s : 0.796633 pz : 0.039693 p : 0.148021 px : 0.054303 py : 0.054025 dz2 : 0.003087 d : 0.029494 dxz : 0.005450 dyz : 0.003858 dx2y2 : 0.009451 dxy : 0.007648 19 H s : 0.804763 s : 0.804763 pz : 0.058386 p : 0.150053 px : 0.040046 py : 0.051621 dz2 : 0.008823 d : 0.029013 dxz : 0.006031 dyz : 0.007222 dx2y2 : 0.003729 dxy : 0.003208 20 H s : 0.805130 s : 0.805130 pz : 0.058049 p : 0.153536 px : 0.050019 py : 0.045468 dz2 : 0.008087 d : 0.029372 dxz : 0.007145 dyz : 0.006109 dx2y2 : 0.004462 dxy : 0.003568 21 H s : 0.808942 s : 0.808942 pz : 0.040897 p : 0.143465 px : 0.037897 py : 0.064671 dz2 : 0.003095 d : 0.028976 dxz : 0.001227 dyz : 0.008721 dx2y2 : 0.007594 dxy : 0.008339 22 H s : 0.806068 s : 0.806068 pz : 0.052907 p : 0.154548 px : 0.058102 py : 0.043540 dz2 : 0.007594 d : 0.029183 dxz : 0.006805 dyz : 0.004335 dx2y2 : 0.004931 dxy : 0.005520 23 H s : 0.803192 s : 0.803192 pz : 0.073294 p : 0.160030 px : 0.046450 py : 0.040286 dz2 : 0.009663 d : 0.029255 dxz : 0.008827 dyz : 0.007808 dx2y2 : 0.001259 dxy : 0.001697 24 H s : 0.788989 s : 0.788989 pz : 0.044229 p : 0.163310 px : 0.059483 py : 0.059598 dz2 : 0.002661 d : 0.029620 dxz : 0.005603 dyz : 0.004350 dx2y2 : 0.009328 dxy : 0.007678 25 H s : 0.783535 s : 0.783535 pz : 0.074944 p : 0.175048 px : 0.060887 py : 0.039217 dz2 : 0.008488 d : 0.030051 dxz : 0.008009 dyz : 0.005589 dx2y2 : 0.003924 dxy : 0.004040 26 H s : 0.739198 s : 0.739198 pz : 0.177663 p : 0.279397 px : 0.041218 py : 0.060515 dz2 : 0.009548 d : 0.033583 dxz : 0.007218 dyz : 0.013349 dx2y2 : 0.002080 dxy : 0.001388 27 C s : 2.704568 s : 2.704568 pz : 0.991477 p : 2.754849 px : 0.817141 py : 0.946231 dz2 : 0.136427 d : 0.626440 dxz : 0.096335 dyz : 0.090437 dx2y2 : 0.137655 dxy : 0.165586 f0 : 0.009431 f : 0.085207 f+1 : 0.009913 f-1 : 0.007326 f+2 : 0.012865 f-2 : 0.013288 f+3 : 0.018042 f-3 : 0.014343 28 O s : 3.247865 s : 3.247865 pz : 1.527368 p : 4.373554 px : 1.261775 py : 1.584411 dz2 : 0.018285 d : 0.098267 dxz : 0.032517 dyz : 0.009768 dx2y2 : 0.019350 dxy : 0.018347 f0 : 0.000795 f : 0.006193 f+1 : 0.001532 f-1 : 0.000287 f+2 : 0.000838 f-2 : 0.000873 f+3 : 0.000969 f-3 : 0.000899 29 C s : 2.719874 s : 2.719874 pz : 0.886858 p : 2.742200 px : 0.957944 py : 0.897398 dz2 : 0.113301 d : 0.597399 dxz : 0.127705 dyz : 0.129940 dx2y2 : 0.142515 dxy : 0.083939 f0 : 0.009328 f : 0.077643 f+1 : 0.009383 f-1 : 0.015012 f+2 : 0.013131 f-2 : 0.012203 f+3 : 0.008981 f-3 : 0.009605 30 O s : 3.260101 s : 3.260101 pz : 1.489815 p : 4.378721 px : 1.561088 py : 1.327819 dz2 : 0.017828 d : 0.095403 dxz : 0.012634 dyz : 0.028138 dx2y2 : 0.016537 dxy : 0.020266 f0 : 0.000803 f : 0.006031 f+1 : 0.000495 f-1 : 0.001252 f+2 : 0.000695 f-2 : 0.000875 f+3 : 0.000925 f-3 : 0.000985 31 C s : 2.718492 s : 2.718492 pz : 0.933827 p : 2.738927 px : 0.833217 py : 0.971883 dz2 : 0.080412 d : 0.615610 dxz : 0.161592 dyz : 0.133865 dx2y2 : 0.145377 dxy : 0.094364 f0 : 0.009491 f : 0.083409 f+1 : 0.013604 f-1 : 0.009149 f+2 : 0.012651 f-2 : 0.013405 f+3 : 0.011344 f-3 : 0.013767 32 O s : 3.255014 s : 3.255014 pz : 1.308536 p : 4.380614 px : 1.451211 py : 1.620866 dz2 : 0.029694 d : 0.095912 dxz : 0.028154 dyz : 0.015739 dx2y2 : 0.012068 dxy : 0.010258 f0 : 0.001278 f : 0.006304 f+1 : 0.001620 f-1 : 0.000952 f+2 : 0.000837 f-2 : 0.000666 f+3 : 0.000504 f-3 : 0.000448 33 C s : 2.709865 s : 2.709865 pz : 0.828351 p : 2.755562 px : 0.955291 py : 0.971921 dz2 : 0.119318 d : 0.608511 dxz : 0.163273 dyz : 0.111934 dx2y2 : 0.098927 dxy : 0.115059 f0 : 0.012098 f : 0.081003 f+1 : 0.013738 f-1 : 0.013737 f+2 : 0.013380 f-2 : 0.012967 f+3 : 0.007782 f-3 : 0.007300 34 O s : 3.291562 s : 3.291562 pz : 1.209773 p : 4.393901 px : 1.592311 py : 1.591817 dz2 : 0.025785 d : 0.087805 dxz : 0.022348 dyz : 0.025695 dx2y2 : 0.006688 dxy : 0.007290 f0 : 0.001216 f : 0.005776 f+1 : 0.001017 f-1 : 0.001114 f+2 : 0.000782 f-2 : 0.001354 f+3 : 0.000152 f-3 : 0.000140 35 C s : 2.730001 s : 2.730001 pz : 0.779470 p : 2.740901 px : 1.002003 py : 0.959429 dz2 : 0.141334 d : 0.579164 dxz : 0.117343 dyz : 0.119101 dx2y2 : 0.118315 dxy : 0.083070 f0 : 0.014703 f : 0.074385 f+1 : 0.013827 f-1 : 0.014523 f+2 : 0.008283 f-2 : 0.009557 f+3 : 0.007328 f-3 : 0.006163 36 O s : 3.294884 s : 3.294884 pz : 1.267715 p : 4.391472 px : 1.481382 py : 1.642375 dz2 : 0.024486 d : 0.088439 dxz : 0.029417 dyz : 0.015150 dx2y2 : 0.010966 dxy : 0.008420 f0 : 0.001037 f : 0.005619 f+1 : 0.001430 f-1 : 0.000697 f+2 : 0.001017 f-2 : 0.000735 f+3 : 0.000410 f-3 : 0.000294 37 C s : 2.722629 s : 2.722629 pz : 0.988065 p : 2.740654 px : 0.825826 py : 0.926762 dz2 : 0.097222 d : 0.583342 dxz : 0.101112 dyz : 0.126500 dx2y2 : 0.111661 dxy : 0.146847 f0 : 0.008929 f : 0.075743 f+1 : 0.011154 f-1 : 0.008261 f+2 : 0.008294 f-2 : 0.009757 f+3 : 0.015678 f-3 : 0.013671 38 O s : 3.291512 s : 3.291512 pz : 1.403924 p : 4.391561 px : 1.386344 py : 1.601292 dz2 : 0.022807 d : 0.086386 dxz : 0.020078 dyz : 0.015058 dx2y2 : 0.013060 dxy : 0.015383 f0 : 0.000997 f : 0.005550 f+1 : 0.001007 f-1 : 0.001011 f+2 : 0.000527 f-2 : 0.000744 f+3 : 0.000608 f-3 : 0.000655 39 C s : 2.688914 s : 2.688914 pz : 0.946478 p : 2.755071 px : 0.904222 py : 0.904371 dz2 : 0.114524 d : 0.665817 dxz : 0.139280 dyz : 0.139593 dx2y2 : 0.135877 dxy : 0.136543 f0 : 0.009344 f : 0.098018 f+1 : 0.012349 f-1 : 0.015797 f+2 : 0.015714 f-2 : 0.016247 f+3 : 0.014535 f-3 : 0.014032 40 O s : 3.249997 s : 3.249997 pz : 1.534464 p : 4.371809 px : 1.325172 py : 1.512172 dz2 : 0.016113 d : 0.097674 dxz : 0.023237 dyz : 0.014189 dx2y2 : 0.022882 dxy : 0.021252 f0 : 0.000551 f : 0.006452 f+1 : 0.000926 f-1 : 0.000739 f+2 : 0.001348 f-2 : 0.000941 f+3 : 0.001023 f-3 : 0.000924 41 C s : 2.701401 s : 2.701401 pz : 0.996006 p : 2.766814 px : 0.816528 py : 0.954280 dz2 : 0.091536 d : 0.638959 dxz : 0.169450 dyz : 0.090565 dx2y2 : 0.143439 dxy : 0.143969 f0 : 0.009320 f : 0.088110 f+1 : 0.012736 f-1 : 0.008105 f+2 : 0.012284 f-2 : 0.011001 f+3 : 0.015569 f-3 : 0.019094 42 O s : 3.325767 s : 3.325767 pz : 1.491683 p : 4.393273 px : 1.677982 py : 1.223608 dz2 : 0.016028 d : 0.082679 dxz : 0.008216 dyz : 0.026385 dx2y2 : 0.020282 dxy : 0.011768 f0 : 0.000716 f : 0.004757 f+1 : 0.000255 f-1 : 0.000974 f+2 : 0.000928 f-2 : 0.000593 f+3 : 0.000552 f-3 : 0.000739 43 C s : 2.704408 s : 2.704408 pz : 0.991487 p : 2.752550 px : 0.872339 py : 0.888724 dz2 : 0.139637 d : 0.617410 dxz : 0.081864 dyz : 0.108100 dx2y2 : 0.146258 dxy : 0.141552 f0 : 0.007870 f : 0.081400 f+1 : 0.008955 f-1 : 0.009270 f+2 : 0.009273 f-2 : 0.015346 f+3 : 0.017345 f-3 : 0.013341 44 O s : 3.298023 s : 3.298023 pz : 1.618915 p : 4.374823 px : 1.372933 py : 1.382975 dz2 : 0.011992 d : 0.092029 dxz : 0.011978 dyz : 0.018287 dx2y2 : 0.026632 dxy : 0.023140 f0 : 0.000536 f : 0.005649 f+1 : 0.000395 f-1 : 0.000755 f+2 : 0.001121 f-2 : 0.000705 f+3 : 0.001206 f-3 : 0.000931 45 C s : 2.707792 s : 2.707792 pz : 0.904349 p : 2.765094 px : 0.855329 py : 1.005415 dz2 : 0.156681 d : 0.626167 dxz : 0.140164 dyz : 0.077948 dx2y2 : 0.113940 dxy : 0.137435 f0 : 0.010533 f : 0.083407 f+1 : 0.016965 f-1 : 0.007315 f+2 : 0.013812 f-2 : 0.015937 f+3 : 0.009469 f-3 : 0.009377 46 O s : 3.238903 s : 3.238903 pz : 1.363328 p : 4.368676 px : 1.533282 py : 1.472066 dz2 : 0.029734 d : 0.107468 dxz : 0.020160 dyz : 0.025638 dx2y2 : 0.011399 dxy : 0.020536 f0 : 0.001374 f : 0.006754 f+1 : 0.001087 f-1 : 0.001511 f+2 : 0.000461 f-2 : 0.000846 f+3 : 0.000775 f-3 : 0.000700 47 C s : 2.704431 s : 2.704431 pz : 0.945573 p : 2.768921 px : 0.997086 py : 0.826262 dz2 : 0.089864 d : 0.639811 dxz : 0.128097 dyz : 0.164763 dx2y2 : 0.163679 dxy : 0.093407 f0 : 0.009578 f : 0.084232 f+1 : 0.006953 f-1 : 0.019137 f+2 : 0.012659 f-2 : 0.010667 f+3 : 0.012409 f-3 : 0.012830 48 O s : 3.240521 s : 3.240521 pz : 1.403979 p : 4.372599 px : 1.470482 py : 1.498138 dz2 : 0.019701 d : 0.103057 dxz : 0.023976 dyz : 0.023900 dx2y2 : 0.021949 dxy : 0.013532 f0 : 0.000746 f : 0.006263 f+1 : 0.001100 f-1 : 0.000954 f+2 : 0.001093 f-2 : 0.001090 f+3 : 0.000572 f-3 : 0.000708 49 C s : 2.726616 s : 2.726616 pz : 0.889500 p : 2.752299 px : 0.967390 py : 0.895409 dz2 : 0.105875 d : 0.587711 dxz : 0.116406 dyz : 0.147676 dx2y2 : 0.080448 dxy : 0.137307 f0 : 0.011257 f : 0.073880 f+1 : 0.008373 f-1 : 0.013212 f+2 : 0.010610 f-2 : 0.013083 f+3 : 0.008833 f-3 : 0.008512 50 O s : 3.290260 s : 3.290260 pz : 1.595967 p : 4.358822 px : 1.280705 py : 1.482150 dz2 : 0.010687 d : 0.095611 dxz : 0.018130 dyz : 0.012599 dx2y2 : 0.020627 dxy : 0.033567 f0 : 0.000597 f : 0.005974 f+1 : 0.000645 f-1 : 0.000455 f+2 : 0.000494 f-2 : 0.001073 f+3 : 0.001618 f-3 : 0.001092 51 C s : 2.727478 s : 2.727478 pz : 0.983378 p : 2.749582 px : 1.005297 py : 0.760906 dz2 : 0.111848 d : 0.574686 dxz : 0.085847 dyz : 0.116787 dx2y2 : 0.144795 dxy : 0.115410 f0 : 0.009761 f : 0.070219 f+1 : 0.007075 f-1 : 0.011450 f+2 : 0.010777 f-2 : 0.006017 f+3 : 0.014034 f-3 : 0.011104 52 O s : 3.297244 s : 3.297244 pz : 1.264642 p : 4.388519 px : 1.499617 py : 1.624260 dz2 : 0.026332 d : 0.090960 dxz : 0.027012 dyz : 0.018407 dx2y2 : 0.009235 dxy : 0.009973 f0 : 0.001142 f : 0.005444 f+1 : 0.001231 f-1 : 0.000878 f+2 : 0.000656 f-2 : 0.000756 f+3 : 0.000378 f-3 : 0.000404 53 C s : 2.696651 s : 2.696651 pz : 0.909129 p : 2.756934 px : 0.968274 py : 0.879532 dz2 : 0.128201 d : 0.635675 dxz : 0.108767 dyz : 0.153135 dx2y2 : 0.100519 dxy : 0.145055 f0 : 0.009717 f : 0.086357 f+1 : 0.009325 f-1 : 0.016788 f+2 : 0.012976 f-2 : 0.015031 f+3 : 0.011497 f-3 : 0.011024 54 O s : 3.257209 s : 3.257209 pz : 1.609630 p : 4.357205 px : 1.225252 py : 1.522323 dz2 : 0.013906 d : 0.102348 dxz : 0.016413 dyz : 0.010456 dx2y2 : 0.028440 dxy : 0.033133 f0 : 0.000498 f : 0.006260 f+1 : 0.000813 f-1 : 0.000530 f+2 : 0.000545 f-2 : 0.000953 f+3 : 0.001604 f-3 : 0.001316 55 C s : 2.727440 s : 2.727440 pz : 0.918157 p : 2.662184 px : 0.920647 py : 0.823380 dz2 : 0.109651 d : 0.745349 dxz : 0.153835 dyz : 0.166307 dx2y2 : 0.176813 dxy : 0.138743 f0 : 0.012306 f : 0.113363 f+1 : 0.017181 f-1 : 0.011834 f+2 : 0.018597 f-2 : 0.016454 f+3 : 0.020007 f-3 : 0.016985 56 O s : 3.215906 s : 3.215906 pz : 1.632731 p : 4.398546 px : 1.268585 py : 1.497230 dz2 : 0.007020 d : 0.070953 dxz : 0.014831 dyz : 0.004297 dx2y2 : 0.017823 dxy : 0.026982 f0 : 0.000615 f : 0.004964 f+1 : 0.000709 f-1 : 0.000190 f+2 : 0.000479 f-2 : 0.000488 f+3 : 0.001197 f-3 : 0.001287 57 C s : 2.720340 s : 2.720340 pz : 0.780462 p : 2.674692 px : 1.019331 py : 0.874899 dz2 : 0.210317 d : 0.785032 dxz : 0.103258 dyz : 0.209447 dx2y2 : 0.130204 dxy : 0.131805 f0 : 0.021138 f : 0.125260 f+1 : 0.015993 f-1 : 0.033781 f+2 : 0.018504 f-2 : 0.013734 f+3 : 0.009720 f-3 : 0.012391 58 O s : 3.265609 s : 3.265609 pz : 1.661427 p : 4.405804 px : 1.248557 py : 1.495820 dz2 : 0.009315 d : 0.062548 dxz : 0.006716 dyz : 0.006492 dx2y2 : 0.011885 dxy : 0.028139 f0 : 0.000317 f : 0.004720 f+1 : 0.000522 f-1 : 0.000388 f+2 : 0.000137 f-2 : 0.000783 f+3 : 0.001318 f-3 : 0.001255 59 C s : 2.732867 s : 2.732867 pz : 0.896447 p : 2.754770 px : 0.972746 py : 0.885577 dz2 : 0.107856 d : 0.576341 dxz : 0.133902 dyz : 0.117255 dx2y2 : 0.127297 dxy : 0.090031 f0 : 0.009260 f : 0.073854 f+1 : 0.007992 f-1 : 0.015134 f+2 : 0.010940 f-2 : 0.012478 f+3 : 0.008778 f-3 : 0.009274 60 O s : 3.249143 s : 3.249143 pz : 1.322413 p : 4.422211 px : 1.475776 py : 1.624022 dz2 : 0.012353 d : 0.063033 dxz : 0.020130 dyz : 0.011535 dx2y2 : 0.009932 dxy : 0.009084 f0 : 0.000655 f : 0.004716 f+1 : 0.000896 f-1 : 0.000516 f+2 : 0.000930 f-2 : 0.000869 f+3 : 0.000491 f-3 : 0.000360 61 C s : 2.717102 s : 2.717102 pz : 1.020640 p : 2.761171 px : 0.806750 py : 0.933781 dz2 : 0.104032 d : 0.586251 dxz : 0.088200 dyz : 0.108486 dx2y2 : 0.138041 dxy : 0.147493 f0 : 0.008353 f : 0.074739 f+1 : 0.009545 f-1 : 0.006666 f+2 : 0.010150 f-2 : 0.010317 f+3 : 0.017267 f-3 : 0.012441 62 O s : 3.234524 s : 3.234524 pz : 1.547701 p : 4.418077 px : 1.458332 py : 1.412044 dz2 : 0.005859 d : 0.066460 dxz : 0.011008 dyz : 0.015394 dx2y2 : 0.023013 dxy : 0.011186 f0 : 0.000558 f : 0.004632 f+1 : 0.000248 f-1 : 0.000651 f+2 : 0.000959 f-2 : 0.000377 f+3 : 0.000828 f-3 : 0.001012 63 C s : 2.719052 s : 2.719052 pz : 1.007642 p : 2.662267 px : 0.891099 py : 0.763526 dz2 : 0.156132 d : 0.768764 dxz : 0.103516 dyz : 0.112375 dx2y2 : 0.204015 dxy : 0.192727 f0 : 0.010515 f : 0.126280 f+1 : 0.009967 f-1 : 0.013839 f+2 : 0.019134 f-2 : 0.021377 f+3 : 0.020888 f-3 : 0.030560 64 O s : 3.267556 s : 3.267556 pz : 1.453589 p : 4.429793 px : 1.476825 py : 1.499379 dz2 : 0.011008 d : 0.059861 dxz : 0.011418 dyz : 0.015373 dx2y2 : 0.013566 dxy : 0.008497 f0 : 0.000519 f : 0.004275 f+1 : 0.000436 f-1 : 0.000694 f+2 : 0.000862 f-2 : 0.000678 f+3 : 0.000644 f-3 : 0.000442 65 C s : 2.722462 s : 2.722462 pz : 0.834261 p : 2.658884 px : 0.914463 py : 0.910160 dz2 : 0.124859 d : 0.760482 dxz : 0.176455 dyz : 0.169844 dx2y2 : 0.185675 dxy : 0.103648 f0 : 0.019554 f : 0.123964 f+1 : 0.013898 f-1 : 0.017587 f+2 : 0.020233 f-2 : 0.022900 f+3 : 0.015272 f-3 : 0.014521 66 O s : 3.273960 s : 3.273960 pz : 1.461489 p : 4.434269 px : 1.686789 py : 1.285991 dz2 : 0.015852 d : 0.056140 dxz : 0.003615 dyz : 0.012498 dx2y2 : 0.014839 dxy : 0.009335 f0 : 0.000664 f : 0.003759 f+1 : 0.000444 f-1 : 0.000872 f+2 : 0.000419 f-2 : 0.000140 f+3 : 0.000571 f-3 : 0.000650 67 C s : 2.705417 s : 2.705417 pz : 0.836932 p : 2.776649 px : 0.939023 py : 1.000693 dz2 : 0.184358 d : 0.643803 dxz : 0.168777 dyz : 0.103786 dx2y2 : 0.048076 dxy : 0.138806 f0 : 0.024284 f : 0.090428 f+1 : 0.017346 f-1 : 0.017228 f+2 : 0.009695 f-2 : 0.010724 f+3 : 0.005437 f-3 : 0.005714 68 O s : 3.225397 s : 3.225397 pz : 1.510001 p : 4.406113 px : 1.536865 py : 1.359248 dz2 : 0.012864 d : 0.066067 dxz : 0.008654 dyz : 0.020751 dx2y2 : 0.007834 dxy : 0.015963 f0 : 0.000587 f : 0.004788 f+1 : 0.000242 f-1 : 0.001144 f+2 : 0.000885 f-2 : 0.000956 f+3 : 0.000423 f-3 : 0.000550 69 C s : 2.703139 s : 2.703139 pz : 0.934463 p : 2.768119 px : 0.861998 py : 0.971658 dz2 : 0.094197 d : 0.633552 dxz : 0.152214 dyz : 0.136319 dx2y2 : 0.167036 dxy : 0.083785 f0 : 0.011435 f : 0.090469 f+1 : 0.017570 f-1 : 0.010365 f+2 : 0.013450 f-2 : 0.012691 f+3 : 0.011344 f-3 : 0.013614 70 O s : 3.250037 s : 3.250037 pz : 1.674788 p : 4.400842 px : 1.403468 py : 1.322586 dz2 : 0.008704 d : 0.064510 dxz : 0.001703 dyz : 0.012896 dx2y2 : 0.027536 dxy : 0.013672 f0 : 0.000376 f : 0.004654 f+1 : 0.000370 f-1 : 0.000527 f+2 : 0.000723 f-2 : 0.000194 f+3 : 0.001190 f-3 : 0.001274 71 C s : 2.714338 s : 2.714338 pz : 0.856874 p : 2.678681 px : 0.910902 py : 0.910905 dz2 : 0.138679 d : 0.778248 dxz : 0.151083 dyz : 0.196122 dx2y2 : 0.117762 dxy : 0.174602 f0 : 0.015727 f : 0.120045 f+1 : 0.020352 f-1 : 0.017010 f+2 : 0.017279 f-2 : 0.018426 f+3 : 0.015295 f-3 : 0.015956 72 O s : 3.263810 s : 3.263810 pz : 1.484485 p : 4.354348 px : 1.562212 py : 1.307651 dz2 : 0.009376 d : 0.062221 dxz : 0.010206 dyz : 0.019529 dx2y2 : 0.011457 dxy : 0.011654 f0 : 0.000613 f : 0.005091 f+1 : 0.000489 f-1 : 0.001065 f+2 : 0.001060 f-2 : 0.000855 f+3 : 0.000420 f-3 : 0.000589 73 C s : 2.726633 s : 2.726633 pz : 0.934550 p : 2.655550 px : 0.753712 py : 0.967288 dz2 : 0.142001 d : 0.732476 dxz : 0.141390 dyz : 0.095741 dx2y2 : 0.204592 dxy : 0.148751 f0 : 0.011662 f : 0.110843 f+1 : 0.015591 f-1 : 0.007130 f+2 : 0.020437 f-2 : 0.019000 f+3 : 0.020676 f-3 : 0.016347 74 O s : 3.258054 s : 3.258054 pz : 1.627086 p : 4.415491 px : 1.259342 py : 1.529063 dz2 : 0.007151 d : 0.061453 dxz : 0.012890 dyz : 0.006176 dx2y2 : 0.016020 dxy : 0.019215 f0 : 0.000355 f : 0.004461 f+1 : 0.000349 f-1 : 0.000337 f+2 : 0.000504 f-2 : 0.001125 f+3 : 0.000918 f-3 : 0.000873 75 C s : 2.721539 s : 2.721539 pz : 0.843312 p : 2.659594 px : 0.825355 py : 0.990928 dz2 : 0.176099 d : 0.758491 dxz : 0.147396 dyz : 0.167017 dx2y2 : 0.108144 dxy : 0.159835 f0 : 0.024967 f : 0.117220 f+1 : 0.017785 f-1 : 0.016712 f+2 : 0.012906 f-2 : 0.014360 f+3 : 0.015894 f-3 : 0.014596 76 O s : 3.261803 s : 3.261803 pz : 1.491152 p : 4.410047 px : 1.692332 py : 1.226563 dz2 : 0.008158 d : 0.060475 dxz : 0.005850 dyz : 0.028250 dx2y2 : 0.013186 dxy : 0.005032 f0 : 0.000484 f : 0.004141 f+1 : 0.000121 f-1 : 0.001354 f+2 : 0.000884 f-2 : 0.000503 f+3 : 0.000357 f-3 : 0.000437 77 C s : 2.718601 s : 2.718601 pz : 0.976656 p : 2.754022 px : 0.827200 py : 0.950165 dz2 : 0.094447 d : 0.605345 dxz : 0.111756 dyz : 0.143247 dx2y2 : 0.100435 dxy : 0.155461 f0 : 0.009396 f : 0.078712 f+1 : 0.011508 f-1 : 0.008467 f+2 : 0.008864 f-2 : 0.012555 f+3 : 0.014156 f-3 : 0.013766 78 O s : 3.225650 s : 3.225650 pz : 1.461671 p : 4.358159 px : 1.444182 py : 1.452307 dz2 : 0.008991 d : 0.065178 dxz : 0.015095 dyz : 0.017382 dx2y2 : 0.009111 dxy : 0.014600 f0 : 0.000623 f : 0.004655 f+1 : 0.000654 f-1 : 0.000721 f+2 : 0.000447 f-2 : 0.001070 f+3 : 0.000590 f-3 : 0.000549 79 C s : 2.731163 s : 2.731163 pz : 0.783777 p : 2.766225 px : 1.014578 py : 0.967870 dz2 : 0.152193 d : 0.581686 dxz : 0.113198 dyz : 0.132028 dx2y2 : 0.106109 dxy : 0.078157 f0 : 0.017488 f : 0.076284 f+1 : 0.013994 f-1 : 0.018586 f+2 : 0.006935 f-2 : 0.006677 f+3 : 0.007041 f-3 : 0.005563 80 O s : 3.236822 s : 3.236822 pz : 1.578152 p : 4.380086 px : 1.490907 py : 1.311027 dz2 : 0.012495 d : 0.066572 dxz : 0.012874 dyz : 0.006920 dx2y2 : 0.018770 dxy : 0.015513 f0 : 0.000278 f : 0.005172 f+1 : 0.000833 f-1 : 0.000500 f+2 : 0.000750 f-2 : 0.000807 f+3 : 0.001141 f-3 : 0.000865 81 C s : 2.685611 s : 2.685611 pz : 0.950346 p : 2.746588 px : 0.867231 py : 0.929011 dz2 : 0.140330 d : 0.656815 dxz : 0.093449 dyz : 0.123691 dx2y2 : 0.130240 dxy : 0.169106 f0 : 0.008317 f : 0.094477 f+1 : 0.012783 f-1 : 0.011692 f+2 : 0.011338 f-2 : 0.016593 f+3 : 0.019243 f-3 : 0.014510 82 O s : 3.261283 s : 3.261283 pz : 1.496011 p : 4.411231 px : 1.423947 py : 1.491273 dz2 : 0.008386 d : 0.060841 dxz : 0.010087 dyz : 0.014077 dx2y2 : 0.013595 dxy : 0.014697 f0 : 0.000375 f : 0.004219 f+1 : 0.000626 f-1 : 0.000659 f+2 : 0.000598 f-2 : 0.000422 f+3 : 0.000711 f-3 : 0.000828 83 C s : 2.710302 s : 2.710302 pz : 0.968716 p : 2.756321 px : 0.991052 py : 0.796553 dz2 : 0.102544 d : 0.628931 dxz : 0.110902 dyz : 0.140567 dx2y2 : 0.159347 dxy : 0.115571 f0 : 0.008971 f : 0.081994 f+1 : 0.007277 f-1 : 0.013768 f+2 : 0.014243 f-2 : 0.006955 f+3 : 0.015398 f-3 : 0.015382 84 O s : 3.291685 s : 3.291685 pz : 1.455198 p : 4.413496 px : 1.574670 py : 1.383628 dz2 : 0.018170 d : 0.091462 dxz : 0.016027 dyz : 0.021315 dx2y2 : 0.020825 dxy : 0.015125 f0 : 0.000698 f : 0.005398 f+1 : 0.000796 f-1 : 0.000815 f+2 : 0.001004 f-2 : 0.000620 f+3 : 0.000791 f-3 : 0.000673 85 C s : 2.709393 s : 2.709393 pz : 0.939695 p : 2.749343 px : 0.981029 py : 0.828619 dz2 : 0.136058 d : 0.627557 dxz : 0.067385 dyz : 0.121811 dx2y2 : 0.139490 dxy : 0.162812 f0 : 0.006688 f : 0.082903 f+1 : 0.006164 f-1 : 0.013262 f+2 : 0.014687 f-2 : 0.012994 f+3 : 0.014756 f-3 : 0.014352 86 O s : 3.291784 s : 3.291784 pz : 1.244775 p : 4.419346 px : 1.654489 py : 1.520082 dz2 : 0.029610 d : 0.092521 dxz : 0.017285 dyz : 0.024297 dx2y2 : 0.010572 dxy : 0.010757 f0 : 0.001111 f : 0.005737 f+1 : 0.000888 f-1 : 0.001510 f+2 : 0.000565 f-2 : 0.000756 f+3 : 0.000387 f-3 : 0.000520 87 C s : 2.717894 s : 2.717894 pz : 0.964479 p : 2.754812 px : 0.885107 py : 0.905226 dz2 : 0.139742 d : 0.606951 dxz : 0.134908 dyz : 0.080979 dx2y2 : 0.122700 dxy : 0.128621 f0 : 0.010398 f : 0.078517 f+1 : 0.012168 f-1 : 0.011146 f+2 : 0.008177 f-2 : 0.012895 f+3 : 0.014189 f-3 : 0.009545 88 O s : 3.299671 s : 3.299671 pz : 1.669213 p : 4.406745 px : 1.508802 py : 1.228730 dz2 : 0.010438 d : 0.092308 dxz : 0.009309 dyz : 0.016784 dx2y2 : 0.023915 dxy : 0.031862 f0 : 0.000528 f : 0.005968 f+1 : 0.000372 f-1 : 0.000695 f+2 : 0.000442 f-2 : 0.000983 f+3 : 0.001384 f-3 : 0.001563 89 C s : 2.708964 s : 2.708964 pz : 0.889336 p : 2.757846 px : 0.997585 py : 0.870925 dz2 : 0.092772 d : 0.608427 dxz : 0.152531 dyz : 0.141295 dx2y2 : 0.139206 dxy : 0.082624 f0 : 0.009783 f : 0.076920 f+1 : 0.007468 f-1 : 0.015291 f+2 : 0.011468 f-2 : 0.013285 f+3 : 0.010830 f-3 : 0.008795 90 O s : 3.287960 s : 3.287960 pz : 1.675208 p : 4.396668 px : 1.425155 py : 1.296305 dz2 : 0.010033 d : 0.096365 dxz : 0.013018 dyz : 0.014404 dx2y2 : 0.032400 dxy : 0.026509 f0 : 0.000630 f : 0.006126 f+1 : 0.000411 f-1 : 0.000601 f+2 : 0.000796 f-2 : 0.000486 f+3 : 0.001838 f-3 : 0.001363 91 C s : 2.709029 s : 2.709029 pz : 0.965373 p : 2.754397 px : 0.882760 py : 0.906264 dz2 : 0.063919 d : 0.620665 dxz : 0.135131 dyz : 0.148660 dx2y2 : 0.123467 dxy : 0.149488 f0 : 0.008813 f : 0.081406 f+1 : 0.009734 f-1 : 0.008522 f+2 : 0.011176 f-2 : 0.014248 f+3 : 0.014838 f-3 : 0.014074 92 O s : 3.300886 s : 3.300886 pz : 1.480802 p : 4.411131 px : 1.392035 py : 1.538294 dz2 : 0.016317 d : 0.090254 dxz : 0.021259 dyz : 0.018023 dx2y2 : 0.016504 dxy : 0.018151 f0 : 0.000761 f : 0.005536 f+1 : 0.000817 f-1 : 0.000757 f+2 : 0.000846 f-2 : 0.000888 f+3 : 0.000755 f-3 : 0.000712 93 C s : 2.709808 s : 2.709808 pz : 0.920688 p : 2.759071 px : 0.887164 py : 0.951219 dz2 : 0.152780 d : 0.641119 dxz : 0.137591 dyz : 0.106883 dx2y2 : 0.152336 dxy : 0.091530 f0 : 0.010779 f : 0.086177 f+1 : 0.015704 f-1 : 0.010810 f+2 : 0.014635 f-2 : 0.012341 f+3 : 0.010270 f-3 : 0.011638 94 O s : 3.303747 s : 3.303747 pz : 1.456631 p : 4.415395 px : 1.315824 py : 1.642940 dz2 : 0.023092 d : 0.091910 dxz : 0.024112 dyz : 0.011922 dx2y2 : 0.016272 dxy : 0.016512 f0 : 0.001152 f : 0.005605 f+1 : 0.000985 f-1 : 0.000709 f+2 : 0.000637 f-2 : 0.000713 f+3 : 0.000725 f-3 : 0.000683 95 C s : 2.700900 s : 2.700900 pz : 0.992902 p : 2.757401 px : 0.825353 py : 0.939146 dz2 : 0.104770 d : 0.637753 dxz : 0.098812 dyz : 0.130745 dx2y2 : 0.146810 dxy : 0.156617 f0 : 0.008213 f : 0.083333 f+1 : 0.010486 f-1 : 0.009413 f+2 : 0.009701 f-2 : 0.010932 f+3 : 0.019459 f-3 : 0.015129 96 O s : 3.282083 s : 3.282083 pz : 1.440773 p : 4.420873 px : 1.353501 py : 1.626600 dz2 : 0.023063 d : 0.093945 dxz : 0.023066 dyz : 0.014757 dx2y2 : 0.016916 dxy : 0.016143 f0 : 0.001112 f : 0.005492 f+1 : 0.000918 f-1 : 0.000695 f+2 : 0.000602 f-2 : 0.000587 f+3 : 0.000810 f-3 : 0.000768 97 C s : 2.736744 s : 2.736744 pz : 0.872872 p : 2.794347 px : 0.944564 py : 0.976910 dz2 : 0.108573 d : 0.501633 dxz : 0.097853 dyz : 0.117581 dx2y2 : 0.125572 dxy : 0.052055 f0 : 0.012390 f : 0.066675 f+1 : 0.013418 f-1 : 0.006855 f+2 : 0.010832 f-2 : 0.009390 f+3 : 0.007640 f-3 : 0.006151 98 O s : 3.269687 s : 3.269687 pz : 1.693910 p : 4.412851 px : 1.477515 py : 1.241425 dz2 : 0.008133 d : 0.061745 dxz : 0.001883 dyz : 0.009643 dx2y2 : 0.018344 dxy : 0.023742 f0 : 0.000469 f : 0.004231 f+1 : 0.000275 f-1 : 0.000489 f+2 : 0.000315 f-2 : 0.000253 f+3 : 0.001243 f-3 : 0.001186 99 C s : 2.729345 s : 2.729345 pz : 0.784582 p : 2.796073 px : 1.035465 py : 0.976026 dz2 : 0.156931 d : 0.510706 dxz : 0.095072 dyz : 0.129259 dx2y2 : 0.034533 dxy : 0.094912 f0 : 0.015926 f : 0.066697 f+1 : 0.015522 f-1 : 0.016156 f+2 : 0.007005 f-2 : 0.004861 f+3 : 0.002236 f-3 : 0.004990 100 O s : 3.222767 s : 3.222767 pz : 1.611209 p : 4.384652 px : 1.528396 py : 1.245048 dz2 : 0.011227 d : 0.074410 dxz : 0.009351 dyz : 0.010492 dx2y2 : 0.021412 dxy : 0.021929 f0 : 0.000307 f : 0.005786 f+1 : 0.000594 f-1 : 0.000579 f+2 : 0.000585 f-2 : 0.001234 f+3 : 0.001369 f-3 : 0.001117 101 C s : 2.733669 s : 2.733669 pz : 1.031156 p : 2.782260 px : 0.955329 py : 0.795775 dz2 : 0.078999 d : 0.525969 dxz : 0.093126 dyz : 0.096304 dx2y2 : 0.118251 dxy : 0.139289 f0 : 0.007803 f : 0.068281 f+1 : 0.004204 f-1 : 0.008810 f+2 : 0.008845 f-2 : 0.008614 f+3 : 0.014771 f-3 : 0.015234 102 O s : 3.234710 s : 3.234710 pz : 1.381862 p : 4.396172 px : 1.511993 py : 1.502317 dz2 : 0.016768 d : 0.071017 dxz : 0.013388 dyz : 0.013037 dx2y2 : 0.011872 dxy : 0.015952 f0 : 0.000638 f : 0.004920 f+1 : 0.000976 f-1 : 0.000659 f+2 : 0.000436 f-2 : 0.000706 f+3 : 0.000743 f-3 : 0.000762 103 C s : 2.719111 s : 2.719111 pz : 1.015179 p : 2.787489 px : 0.814410 py : 0.957900 dz2 : 0.095306 d : 0.535642 dxz : 0.119938 dyz : 0.086924 dx2y2 : 0.117968 dxy : 0.115505 f0 : 0.010102 f : 0.076470 f+1 : 0.008956 f-1 : 0.006943 f+2 : 0.010281 f-2 : 0.011015 f+3 : 0.015717 f-3 : 0.013455 104 O s : 3.222646 s : 3.222646 pz : 1.320233 p : 4.385106 px : 1.594990 py : 1.469884 dz2 : 0.018797 d : 0.071068 dxz : 0.014967 dyz : 0.023295 dx2y2 : 0.009146 dxy : 0.004863 f0 : 0.000972 f : 0.004627 f+1 : 0.000804 f-1 : 0.000922 f+2 : 0.000876 f-2 : 0.000533 f+3 : 0.000223 f-3 : 0.000297 105 C s : 2.720044 s : 2.720044 pz : 0.871320 p : 2.795214 px : 0.979594 py : 0.944300 dz2 : 0.088993 d : 0.517153 dxz : 0.110151 dyz : 0.156537 dx2y2 : 0.056800 dxy : 0.104671 f0 : 0.011345 f : 0.067608 f+1 : 0.009287 f-1 : 0.012010 f+2 : 0.011672 f-2 : 0.009941 f+3 : 0.006691 f-3 : 0.006662 106 O s : 3.214509 s : 3.214509 pz : 1.519745 p : 4.406036 px : 1.377752 py : 1.508539 dz2 : 0.008017 d : 0.074958 dxz : 0.020433 dyz : 0.014854 dx2y2 : 0.013419 dxy : 0.018235 f0 : 0.000507 f : 0.004832 f+1 : 0.000699 f-1 : 0.000398 f+2 : 0.000711 f-2 : 0.000939 f+3 : 0.000901 f-3 : 0.000677 107 C s : 2.750155 s : 2.750155 pz : 1.027786 p : 2.777909 px : 0.788920 py : 0.961204 dz2 : 0.084360 d : 0.470747 dxz : 0.100609 dyz : 0.046998 dx2y2 : 0.133260 dxy : 0.105520 f0 : 0.006981 f : 0.062096 f+1 : 0.008139 f-1 : 0.003965 f+2 : 0.006738 f-2 : 0.008427 f+3 : 0.014355 f-3 : 0.013491 108 O s : 3.250897 s : 3.250897 pz : 1.409111 p : 4.400457 px : 1.553536 py : 1.437810 dz2 : 0.023535 d : 0.066520 dxz : 0.014461 dyz : 0.011552 dx2y2 : 0.006600 dxy : 0.010371 f0 : 0.001199 f : 0.004586 f+1 : 0.000886 f-1 : 0.000916 f+2 : 0.000446 f-2 : 0.000263 f+3 : 0.000631 f-3 : 0.000246 109 C s : 2.726111 s : 2.726111 pz : 0.838498 p : 2.791502 px : 0.952601 py : 1.000403 dz2 : 0.111283 d : 0.519085 dxz : 0.119666 dyz : 0.150711 dx2y2 : 0.055623 dxy : 0.081801 f0 : 0.015888 f : 0.068925 f+1 : 0.011554 f-1 : 0.011472 f+2 : 0.010832 f-2 : 0.009090 f+3 : 0.004884 f-3 : 0.005205 110 O s : 3.260741 s : 3.260741 pz : 1.283303 p : 4.407869 px : 1.514241 py : 1.610324 dz2 : 0.012080 d : 0.065342 dxz : 0.026954 dyz : 0.010054 dx2y2 : 0.007729 dxy : 0.008525 f0 : 0.000601 f : 0.004659 f+1 : 0.001104 f-1 : 0.000357 f+2 : 0.001040 f-2 : 0.000934 f+3 : 0.000374 f-3 : 0.000249 111 C s : 2.717758 s : 2.717758 pz : 0.993157 p : 2.795229 px : 1.013861 py : 0.788211 dz2 : 0.118210 d : 0.562981 dxz : 0.071713 dyz : 0.137745 dx2y2 : 0.127661 dxy : 0.107653 f0 : 0.010493 f : 0.075564 f+1 : 0.006390 f-1 : 0.014799 f+2 : 0.010604 f-2 : 0.008926 f+3 : 0.012488 f-3 : 0.011864 112 C s : 2.723122 s : 2.723122 pz : 0.947199 p : 2.799351 px : 0.990395 py : 0.861757 dz2 : 0.132706 d : 0.550063 dxz : 0.083992 dyz : 0.116538 dx2y2 : 0.111542 dxy : 0.105286 f0 : 0.009702 f : 0.075923 f+1 : 0.008270 f-1 : 0.013643 f+2 : 0.012686 f-2 : 0.014862 f+3 : 0.009106 f-3 : 0.007654 113 C s : 2.739433 s : 2.739433 pz : 0.967087 p : 2.799948 px : 0.929647 py : 0.903214 dz2 : 0.059712 d : 0.497231 dxz : 0.106494 dyz : 0.123876 dx2y2 : 0.083321 dxy : 0.123829 f0 : 0.007443 f : 0.066314 f+1 : 0.008770 f-1 : 0.008628 f+2 : 0.005804 f-2 : 0.011592 f+3 : 0.010310 f-3 : 0.013767 114 C s : 2.733948 s : 2.733948 pz : 1.026066 p : 2.799212 px : 0.988913 py : 0.784233 dz2 : 0.061306 d : 0.512471 dxz : 0.090968 dyz : 0.118850 dx2y2 : 0.126693 dxy : 0.114654 f0 : 0.006160 f : 0.067149 f+1 : 0.004520 f-1 : 0.009595 f+2 : 0.011112 f-2 : 0.005896 f+3 : 0.016163 f-3 : 0.013702 115 C s : 2.729583 s : 2.729583 pz : 0.981335 p : 2.775362 px : 0.822455 py : 0.971573 dz2 : 0.062120 d : 0.524651 dxz : 0.114261 dyz : 0.125920 dx2y2 : 0.101757 dxy : 0.120592 f0 : 0.009910 f : 0.071308 f+1 : 0.010819 f-1 : 0.005068 f+2 : 0.008377 f-2 : 0.009837 f+3 : 0.015876 f-3 : 0.011421 116 C s : 2.739357 s : 2.739357 pz : 0.848907 p : 2.800464 px : 0.943957 py : 1.007601 dz2 : 0.149272 d : 0.528032 dxz : 0.119197 dyz : 0.084792 dx2y2 : 0.110718 dxy : 0.064053 f0 : 0.014207 f : 0.069831 f+1 : 0.014070 f-1 : 0.011576 f+2 : 0.007371 f-2 : 0.010974 f+3 : 0.005206 f-3 : 0.006427 117 C s : 2.749319 s : 2.749319 pz : 0.971246 p : 2.773220 px : 0.798117 py : 1.003858 dz2 : 0.074638 d : 0.485225 dxz : 0.102467 dyz : 0.071710 dx2y2 : 0.122615 dxy : 0.113796 f0 : 0.008694 f : 0.065079 f+1 : 0.009566 f-1 : 0.003844 f+2 : 0.006529 f-2 : 0.006736 f+3 : 0.016090 f-3 : 0.013620 118 C s : 2.709231 s : 2.709231 pz : 0.989481 p : 2.765655 px : 0.989818 py : 0.786356 dz2 : 0.146162 d : 0.621275 dxz : 0.112113 dyz : 0.116694 dx2y2 : 0.099660 dxy : 0.146645 f0 : 0.015858 f : 0.084107 f+1 : 0.008297 f-1 : 0.011505 f+2 : 0.015630 f-2 : 0.007974 f+3 : 0.013170 f-3 : 0.011672 119 C s : 2.707665 s : 2.707665 pz : 0.959311 p : 2.775252 px : 0.909833 py : 0.906108 dz2 : 0.163969 d : 0.663275 dxz : 0.106845 dyz : 0.128029 dx2y2 : 0.136649 dxy : 0.127783 f0 : 0.009533 f : 0.093217 f+1 : 0.015502 f-1 : 0.015515 f+2 : 0.011453 f-2 : 0.014922 f+3 : 0.010907 f-3 : 0.015386 120 C s : 2.735850 s : 2.735850 pz : 0.940340 p : 2.756935 px : 0.891940 py : 0.924655 dz2 : 0.110261 d : 0.615084 dxz : 0.116125 dyz : 0.125208 dx2y2 : 0.099739 dxy : 0.163751 f0 : 0.009168 f : 0.081332 f+1 : 0.012644 f-1 : 0.009553 f+2 : 0.011073 f-2 : 0.010548 f+3 : 0.014732 f-3 : 0.013615 121 C s : 2.721961 s : 2.721961 pz : 0.834699 p : 2.770013 px : 0.941439 py : 0.993875 dz2 : 0.139122 d : 0.636573 dxz : 0.136741 dyz : 0.154476 dx2y2 : 0.112577 dxy : 0.093657 f0 : 0.020451 f : 0.084819 f+1 : 0.014959 f-1 : 0.013317 f+2 : 0.010591 f-2 : 0.012479 f+3 : 0.007011 f-3 : 0.006011 122 C s : 2.715439 s : 2.715439 pz : 0.975006 p : 2.775058 px : 0.847218 py : 0.952834 dz2 : 0.097408 d : 0.655756 dxz : 0.154584 dyz : 0.145422 dx2y2 : 0.117812 dxy : 0.140531 f0 : 0.011838 f : 0.091311 f+1 : 0.014691 f-1 : 0.008281 f+2 : 0.011504 f-2 : 0.013799 f+3 : 0.019320 f-3 : 0.011877 123 C s : 2.726067 s : 2.726067 pz : 0.830253 p : 2.765595 px : 0.950138 py : 0.985204 dz2 : 0.156360 d : 0.610327 dxz : 0.135908 dyz : 0.108037 dx2y2 : 0.114716 dxy : 0.095306 f0 : 0.017586 f : 0.079427 f+1 : 0.014899 f-1 : 0.013084 f+2 : 0.010557 f-2 : 0.007559 f+3 : 0.009131 f-3 : 0.006610 124 C s : 2.739355 s : 2.739355 pz : 0.881475 p : 2.761944 px : 0.927479 py : 0.952990 dz2 : 0.136024 d : 0.596514 dxz : 0.123546 dyz : 0.116428 dx2y2 : 0.093367 dxy : 0.127150 f0 : 0.010029 f : 0.075927 f+1 : 0.011688 f-1 : 0.013026 f+2 : 0.013504 f-2 : 0.012437 f+3 : 0.006786 f-3 : 0.008457 125 C s : 2.723380 s : 2.723380 pz : 0.969731 p : 2.980067 px : 0.989856 py : 1.020481 dz2 : 0.082507 d : 0.279612 dxz : 0.069889 dyz : 0.020472 dx2y2 : 0.057237 dxy : 0.049506 f0 : 0.003443 f : 0.028488 f+1 : 0.006339 f-1 : 0.004096 f+2 : 0.005004 f-2 : 0.003424 f+3 : 0.001672 f-3 : 0.004511 126 C s : 2.733311 s : 2.733311 pz : 1.004136 p : 2.973025 px : 1.015003 py : 0.953886 dz2 : 0.080417 d : 0.260220 dxz : 0.020787 dyz : 0.043706 dx2y2 : 0.039546 dxy : 0.075765 f0 : 0.004303 f : 0.026150 f+1 : 0.001205 f-1 : 0.003313 f+2 : 0.005625 f-2 : 0.004380 f+3 : 0.002319 f-3 : 0.005005 127 C s : 2.724890 s : 2.724890 pz : 0.977274 p : 2.989722 px : 1.008613 py : 1.003836 dz2 : 0.048571 d : 0.275629 dxz : 0.059312 dyz : 0.074020 dx2y2 : 0.010440 dxy : 0.083286 f0 : 0.005880 f : 0.028228 f+1 : 0.003482 f-1 : 0.004543 f+2 : 0.002730 f-2 : 0.004921 f+3 : 0.003466 f-3 : 0.003206 128 C s : 2.723288 s : 2.723288 pz : 0.993646 p : 2.980283 px : 1.014441 py : 0.972196 dz2 : 0.048139 d : 0.268394 dxz : 0.050229 dyz : 0.061572 dx2y2 : 0.077468 dxy : 0.030987 f0 : 0.004035 f : 0.027641 f+1 : 0.004222 f-1 : 0.003646 f+2 : 0.004064 f-2 : 0.003744 f+3 : 0.004811 f-3 : 0.003118 129 C s : 2.729688 s : 2.729688 pz : 0.981588 p : 2.994254 px : 1.024215 py : 0.988451 dz2 : 0.057439 d : 0.266727 dxz : 0.047659 dyz : 0.068451 dx2y2 : 0.025766 dxy : 0.067411 f0 : 0.004161 f : 0.026913 f+1 : 0.003888 f-1 : 0.005006 f+2 : 0.003221 f-2 : 0.004124 f+3 : 0.002828 f-3 : 0.003684 130 C s : 2.729149 s : 2.729149 pz : 1.014669 p : 2.980715 px : 1.022026 py : 0.944020 dz2 : 0.054828 d : 0.280969 dxz : 0.030641 dyz : 0.061459 dx2y2 : 0.067095 dxy : 0.066945 f0 : 0.002927 f : 0.027755 f+1 : 0.003855 f-1 : 0.003742 f+2 : 0.002807 f-2 : 0.003838 f+3 : 0.005717 f-3 : 0.004869 131 C s : 2.730271 s : 2.730271 pz : 1.000838 p : 2.985090 px : 1.011127 py : 0.973124 dz2 : 0.047428 d : 0.287709 dxz : 0.059187 dyz : 0.053008 dx2y2 : 0.037443 dxy : 0.090642 f0 : 0.002752 f : 0.028640 f+1 : 0.003764 f-1 : 0.004081 f+2 : 0.003617 f-2 : 0.004146 f+3 : 0.004266 f-3 : 0.006013 132 H s : 0.685021 s : 0.685021 pz : 0.112449 p : 0.355468 px : 0.092438 py : 0.150581 dz2 : 0.011050 d : 0.098306 dxz : 0.013388 dyz : 0.022043 dx2y2 : 0.028572 dxy : 0.023253 133 H s : 0.679863 s : 0.679863 pz : 0.104167 p : 0.363409 px : 0.129565 py : 0.129677 dz2 : 0.008096 d : 0.096493 dxz : 0.023584 dyz : 0.011077 dx2y2 : 0.026644 dxy : 0.027092 134 H s : 0.679563 s : 0.679563 pz : 0.180671 p : 0.419351 px : 0.105649 py : 0.133031 dz2 : 0.028373 d : 0.098850 dxz : 0.024197 dyz : 0.024825 dx2y2 : 0.011724 dxy : 0.009730 135 H s : 0.681612 s : 0.681612 pz : 0.133023 p : 0.381985 px : 0.168141 py : 0.080821 dz2 : 0.020254 d : 0.098708 dxz : 0.027032 dyz : 0.007067 dx2y2 : 0.022140 dxy : 0.022216 136 H s : 0.689353 s : 0.689353 pz : 0.100615 p : 0.367385 px : 0.173337 py : 0.093434 dz2 : 0.015254 d : 0.098612 dxz : 0.026445 dyz : 0.005599 dx2y2 : 0.024212 dxy : 0.027102 137 H s : 0.693277 s : 0.693277 pz : 0.166900 p : 0.355451 px : 0.115354 py : 0.073197 dz2 : 0.033918 d : 0.098311 dxz : 0.031178 dyz : 0.022780 dx2y2 : 0.005441 dxy : 0.004994 138 H s : 0.688422 s : 0.688422 pz : 0.112444 p : 0.402724 px : 0.163993 py : 0.126287 dz2 : 0.012395 d : 0.103199 dxz : 0.017858 dyz : 0.018411 dx2y2 : 0.033483 dxy : 0.021051 139 H s : 0.679368 s : 0.679368 pz : 0.103905 p : 0.344555 px : 0.166730 py : 0.073919 dz2 : 0.007994 d : 0.097266 dxz : 0.034202 dyz : 0.001888 dx2y2 : 0.027620 dxy : 0.025563 140 H s : 0.670734 s : 0.670734 pz : 0.141867 p : 0.359764 px : 0.124779 py : 0.093119 dz2 : 0.028377 d : 0.100020 dxz : 0.023559 dyz : 0.019822 dx2y2 : 0.016701 dxy : 0.011561 141 H s : 0.683394 s : 0.683394 pz : 0.120191 p : 0.353641 px : 0.129247 py : 0.104203 dz2 : 0.016034 d : 0.099204 dxz : 0.028273 dyz : 0.006643 dx2y2 : 0.020527 dxy : 0.027727 142 H s : 0.683882 s : 0.683882 pz : 0.116160 p : 0.351030 px : 0.110133 py : 0.124738 dz2 : 0.014992 d : 0.097868 dxz : 0.009244 dyz : 0.028128 dx2y2 : 0.017873 dxy : 0.027630 143 H s : 0.675185 s : 0.675185 pz : 0.143557 p : 0.349156 px : 0.097823 py : 0.107776 dz2 : 0.025936 d : 0.099128 dxz : 0.021639 dyz : 0.023175 dx2y2 : 0.016758 dxy : 0.011620 144 H s : 0.671454 s : 0.671454 pz : 0.096029 p : 0.344981 px : 0.100637 py : 0.148316 dz2 : 0.008504 d : 0.098377 dxz : 0.003751 dyz : 0.030726 dx2y2 : 0.025005 dxy : 0.030390 145 H s : 0.681431 s : 0.681431 pz : 0.139782 p : 0.342269 px : 0.082790 py : 0.119696 dz2 : 0.030946 d : 0.095200 dxz : 0.017143 dyz : 0.023425 dx2y2 : 0.011282 dxy : 0.012403 146 H s : 0.689192 s : 0.689192 pz : 0.109835 p : 0.347362 px : 0.157849 py : 0.079678 dz2 : 0.008432 d : 0.095776 dxz : 0.026227 dyz : 0.009489 dx2y2 : 0.028806 dxy : 0.022821 147 H s : 0.679689 s : 0.679689 pz : 0.112962 p : 0.357221 px : 0.109238 py : 0.135021 dz2 : 0.010216 d : 0.101654 dxz : 0.005466 dyz : 0.030961 dx2y2 : 0.024683 dxy : 0.030328 148 H s : 0.693952 s : 0.693952 pz : 0.153873 p : 0.362217 px : 0.104432 py : 0.103913 dz2 : 0.033766 d : 0.100507 dxz : 0.027169 dyz : 0.026162 dx2y2 : 0.005783 dxy : 0.007627 149 H s : 0.691553 s : 0.691553 pz : 0.089186 p : 0.353923 px : 0.104706 py : 0.160032 dz2 : 0.018625 d : 0.097569 dxz : 0.009440 dyz : 0.023456 dx2y2 : 0.020850 dxy : 0.025198 150 H s : 0.687482 s : 0.687482 pz : 0.136700 p : 0.341005 px : 0.086800 py : 0.117505 dz2 : 0.023871 d : 0.095118 dxz : 0.018247 dyz : 0.021415 dx2y2 : 0.018714 dxy : 0.012871 151 H s : 0.687501 s : 0.687501 pz : 0.079468 p : 0.351859 px : 0.115277 py : 0.157114 dz2 : 0.008604 d : 0.096671 dxz : 0.006670 dyz : 0.021945 dx2y2 : 0.032586 dxy : 0.026866 152 H s : 0.688787 s : 0.688787 pz : 0.118667 p : 0.353857 px : 0.133047 py : 0.102143 dz2 : 0.026073 d : 0.098982 dxz : 0.025573 dyz : 0.020589 dx2y2 : 0.011730 dxy : 0.015018 153 H s : 0.792730 s : 0.792730 pz : 0.081162 p : 0.146854 px : 0.028894 py : 0.036797 dz2 : 0.011895 d : 0.030248 dxz : 0.007657 dyz : 0.009780 dx2y2 : 0.000357 dxy : 0.000558 154 H s : 0.794714 s : 0.794714 pz : 0.065265 p : 0.146360 px : 0.045031 py : 0.036064 dz2 : 0.008731 d : 0.029897 dxz : 0.008894 dyz : 0.006384 dx2y2 : 0.003492 dxy : 0.002396 155 H s : 0.803906 s : 0.803906 pz : 0.051286 p : 0.139879 px : 0.053188 py : 0.035405 dz2 : 0.005393 d : 0.028385 dxz : 0.008722 dyz : 0.004361 dx2y2 : 0.005109 dxy : 0.004800 156 H s : 0.785812 s : 0.785812 pz : 0.029509 p : 0.143038 px : 0.040892 py : 0.072636 dz2 : 0.003425 d : 0.029319 dxz : 0.001813 dyz : 0.006186 dx2y2 : 0.008974 dxy : 0.008922 157 H s : 0.796516 s : 0.796516 pz : 0.029934 p : 0.140651 px : 0.072941 py : 0.037775 dz2 : 0.003238 d : 0.028263 dxz : 0.007483 dyz : 0.001347 dx2y2 : 0.008533 dxy : 0.007663 158 H s : 0.796764 s : 0.796764 pz : 0.061461 p : 0.143429 px : 0.035842 py : 0.046126 dz2 : 0.006988 d : 0.029277 dxz : 0.007029 dyz : 0.008240 dx2y2 : 0.003416 dxy : 0.003603 159 H s : 0.787800 s : 0.787800 pz : 0.063832 p : 0.143427 px : 0.043171 py : 0.036424 dz2 : 0.009467 d : 0.029687 dxz : 0.007788 dyz : 0.007193 dx2y2 : 0.002206 dxy : 0.003034 160 H s : 0.786080 s : 0.786080 pz : 0.068280 p : 0.149999 px : 0.045908 py : 0.035812 dz2 : 0.008134 d : 0.029048 dxz : 0.008317 dyz : 0.006711 dx2y2 : 0.003105 dxy : 0.002781 161 H s : 0.784044 s : 0.784044 pz : 0.099426 p : 0.174828 px : 0.035265 py : 0.040138 dz2 : 0.011130 d : 0.029282 dxz : 0.007824 dyz : 0.009126 dx2y2 : 0.000388 dxy : 0.000815 162 H s : 0.795222 s : 0.795222 pz : 0.034860 p : 0.149857 px : 0.039472 py : 0.075525 dz2 : 0.003651 d : 0.029931 dxz : 0.001870 dyz : 0.007120 dx2y2 : 0.008664 dxy : 0.008626 163 H s : 0.797184 s : 0.797184 pz : 0.050893 p : 0.154282 px : 0.069108 py : 0.034280 dz2 : 0.005912 d : 0.029745 dxz : 0.008902 dyz : 0.003274 dx2y2 : 0.006293 dxy : 0.005364 164 H s : 0.801235 s : 0.801235 pz : 0.058084 p : 0.144610 px : 0.043723 py : 0.042803 dz2 : 0.006625 d : 0.029016 dxz : 0.006440 dyz : 0.007203 dx2y2 : 0.004023 dxy : 0.004725 165 H s : 0.797909 s : 0.797909 pz : 0.040500 p : 0.146631 px : 0.071861 py : 0.034270 dz2 : 0.004632 d : 0.029845 dxz : 0.009073 dyz : 0.001168 dx2y2 : 0.008148 dxy : 0.006823 166 H s : 0.790524 s : 0.790524 pz : 0.069457 p : 0.157112 px : 0.043964 py : 0.043690 dz2 : 0.008163 d : 0.030783 dxz : 0.008045 dyz : 0.007809 dx2y2 : 0.003286 dxy : 0.003480 167 H s : 0.800647 s : 0.800647 pz : 0.059721 p : 0.140389 px : 0.036316 py : 0.044352 dz2 : 0.006797 d : 0.029445 dxz : 0.005984 dyz : 0.009109 dx2y2 : 0.004325 dxy : 0.003230 168 H s : 0.808637 s : 0.808637 pz : 0.026653 p : 0.135752 px : 0.075866 py : 0.033233 dz2 : 0.003457 d : 0.028935 dxz : 0.006854 dyz : 0.001491 dx2y2 : 0.008387 dxy : 0.008746 169 H s : 0.800121 s : 0.800121 pz : 0.067727 p : 0.154175 px : 0.050279 py : 0.036169 dz2 : 0.007393 d : 0.028307 dxz : 0.008712 dyz : 0.005620 dx2y2 : 0.003931 dxy : 0.002652 170 H s : 0.793106 s : 0.793106 pz : 0.078202 p : 0.156921 px : 0.031151 py : 0.047568 dz2 : 0.010609 d : 0.030058 dxz : 0.006331 dyz : 0.009868 dx2y2 : 0.001480 dxy : 0.001771 171 H s : 0.804046 s : 0.804046 pz : 0.081280 p : 0.136002 px : 0.032380 py : 0.022342 dz2 : 0.012038 d : 0.028632 dxz : 0.009379 dyz : 0.006256 dx2y2 : 0.000401 dxy : 0.000558 172 H s : 0.799476 s : 0.799476 pz : 0.041132 p : 0.138785 px : 0.066337 py : 0.031316 dz2 : 0.004081 d : 0.028739 dxz : 0.009073 dyz : 0.002762 dx2y2 : 0.007184 dxy : 0.005640 173 H s : 0.789449 s : 0.789449 pz : 0.035605 p : 0.163311 px : 0.054660 py : 0.073045 dz2 : 0.003034 d : 0.030861 dxz : 0.004268 dyz : 0.004788 dx2y2 : 0.009494 dxy : 0.009277 174 H s : 0.785665 s : 0.785665 pz : 0.059824 p : 0.166685 px : 0.064893 py : 0.041968 dz2 : 0.005530 d : 0.030273 dxz : 0.008943 dyz : 0.004614 dx2y2 : 0.005533 dxy : 0.005652 175 H s : 0.793235 s : 0.793235 pz : 0.038071 p : 0.145975 px : 0.066115 py : 0.041788 dz2 : 0.004196 d : 0.030082 dxz : 0.006466 dyz : 0.003189 dx2y2 : 0.008081 dxy : 0.008151 176 H s : 0.797545 s : 0.797545 pz : 0.076503 p : 0.137449 px : 0.022596 py : 0.038350 dz2 : 0.012356 d : 0.028917 dxz : 0.006354 dyz : 0.008609 dx2y2 : 0.001067 dxy : 0.000530 177 H s : 0.802349 s : 0.802349 pz : 0.036429 p : 0.136157 px : 0.041822 py : 0.057907 dz2 : 0.004080 d : 0.029402 dxz : 0.004462 dyz : 0.006726 dx2y2 : 0.007083 dxy : 0.007051 178 H s : 0.795662 s : 0.795662 pz : 0.061140 p : 0.144189 px : 0.037152 py : 0.045897 dz2 : 0.006961 d : 0.029019 dxz : 0.006536 dyz : 0.007988 dx2y2 : 0.003627 dxy : 0.003906 179 H s : 0.784351 s : 0.784351 pz : 0.036122 p : 0.162185 px : 0.086138 py : 0.039925 dz2 : 0.003712 d : 0.029059 dxz : 0.007792 dyz : 0.001271 dx2y2 : 0.008072 dxy : 0.008212 180 H s : 0.709874 s : 0.709874 pz : 0.167961 p : 0.281694 px : 0.037631 py : 0.076101 dz2 : 0.010358 d : 0.033907 dxz : 0.008306 dyz : 0.012525 dx2y2 : 0.001126 dxy : 0.001592 181 H s : 0.796156 s : 0.796156 pz : 0.062746 p : 0.140327 px : 0.046888 py : 0.030692 dz2 : 0.009072 d : 0.029350 dxz : 0.008610 dyz : 0.005535 dx2y2 : 0.003663 dxy : 0.002470 182 H s : 0.797066 s : 0.797066 pz : 0.070141 p : 0.134986 px : 0.033991 py : 0.030854 dz2 : 0.010653 d : 0.028166 dxz : 0.008126 dyz : 0.007667 dx2y2 : 0.000664 dxy : 0.001056 183 H s : 0.797001 s : 0.797001 pz : 0.035750 p : 0.137919 px : 0.033988 py : 0.068181 dz2 : 0.003018 d : 0.027891 dxz : 0.001716 dyz : 0.007431 dx2y2 : 0.007706 dxy : 0.008019 184 H s : 0.796449 s : 0.796449 pz : 0.048695 p : 0.150836 px : 0.065880 py : 0.036262 dz2 : 0.005223 d : 0.030688 dxz : 0.009212 dyz : 0.003535 dx2y2 : 0.006841 dxy : 0.005877 185 H s : 0.793783 s : 0.793783 pz : 0.055465 p : 0.138146 px : 0.034535 py : 0.048145 dz2 : 0.007226 d : 0.028269 dxz : 0.005296 dyz : 0.007329 dx2y2 : 0.003747 dxy : 0.004671 186 H s : 0.797522 s : 0.797522 pz : 0.037281 p : 0.134903 px : 0.062501 py : 0.035122 dz2 : 0.004306 d : 0.027600 dxz : 0.007503 dyz : 0.001583 dx2y2 : 0.007102 dxy : 0.007106 187 H s : 0.788571 s : 0.788571 pz : 0.064827 p : 0.139572 px : 0.033814 py : 0.040931 dz2 : 0.009287 d : 0.029123 dxz : 0.006807 dyz : 0.008938 dx2y2 : 0.001845 dxy : 0.002245 188 H s : 0.806297 s : 0.806297 pz : 0.054148 p : 0.149562 px : 0.038559 py : 0.056855 dz2 : 0.006264 d : 0.027854 dxz : 0.004500 dyz : 0.008306 dx2y2 : 0.005039 dxy : 0.003745 189 H s : 0.820267 s : 0.820267 pz : 0.033844 p : 0.144684 px : 0.072707 py : 0.038133 dz2 : 0.003184 d : 0.028102 dxz : 0.007628 dyz : 0.001100 dx2y2 : 0.007960 dxy : 0.008230 190 H s : 0.807654 s : 0.807654 pz : 0.028233 p : 0.149510 px : 0.069746 py : 0.051531 dz2 : 0.003126 d : 0.027971 dxz : 0.004864 dyz : 0.002901 dx2y2 : 0.008498 dxy : 0.008582 191 H s : 0.811445 s : 0.811445 pz : 0.030753 p : 0.143084 px : 0.061736 py : 0.050595 dz2 : 0.003424 d : 0.028666 dxz : 0.005228 dyz : 0.003073 dx2y2 : 0.008481 dxy : 0.008462 192 H s : 0.803591 s : 0.803591 pz : 0.072508 p : 0.140577 px : 0.038817 py : 0.029251 dz2 : 0.009034 d : 0.027415 dxz : 0.008720 dyz : 0.006980 dx2y2 : 0.001198 dxy : 0.001482 193 H s : 0.820551 s : 0.820551 pz : 0.053850 p : 0.142646 px : 0.060123 py : 0.028673 dz2 : 0.007341 d : 0.028660 dxz : 0.008558 dyz : 0.002917 dx2y2 : 0.004932 dxy : 0.004913 194 H s : 0.804636 s : 0.804636 pz : 0.044160 p : 0.140382 px : 0.043601 py : 0.052622 dz2 : 0.005309 d : 0.028839 dxz : 0.004607 dyz : 0.005589 dx2y2 : 0.006251 dxy : 0.007084 195 H s : 0.811953 s : 0.811953 pz : 0.071128 p : 0.140678 px : 0.034864 py : 0.034687 dz2 : 0.009996 d : 0.028094 dxz : 0.007686 dyz : 0.008337 dx2y2 : 0.001037 dxy : 0.001037 196 H s : 0.816920 s : 0.816920 pz : 0.050575 p : 0.141470 px : 0.043763 py : 0.047131 dz2 : 0.006586 d : 0.028183 dxz : 0.004741 dyz : 0.007516 dx2y2 : 0.003913 dxy : 0.005428 197 H s : 0.793408 s : 0.793408 pz : 0.052314 p : 0.163064 px : 0.057905 py : 0.052845 dz2 : 0.005353 d : 0.029816 dxz : 0.007138 dyz : 0.004984 dx2y2 : 0.005661 dxy : 0.006680 198 H s : 0.806016 s : 0.806016 pz : 0.076760 p : 0.145577 px : 0.031100 py : 0.037717 dz2 : 0.010682 d : 0.028182 dxz : 0.007985 dyz : 0.007733 dx2y2 : 0.000959 dxy : 0.000824 199 H s : 0.816783 s : 0.816783 pz : 0.041229 p : 0.139401 px : 0.027453 py : 0.070720 dz2 : 0.004355 d : 0.027330 dxz : 0.001104 dyz : 0.007993 dx2y2 : 0.007704 dxy : 0.006174 200 H s : 0.810809 s : 0.810809 pz : 0.047069 p : 0.146895 px : 0.048974 py : 0.050852 dz2 : 0.005805 d : 0.028038 dxz : 0.007018 dyz : 0.004788 dx2y2 : 0.005073 dxy : 0.005354 201 H s : 0.813190 s : 0.813190 pz : 0.042955 p : 0.143921 px : 0.039508 py : 0.061458 dz2 : 0.004865 d : 0.028471 dxz : 0.002759 dyz : 0.008388 dx2y2 : 0.005357 dxy : 0.007102 202 H s : 0.817945 s : 0.817945 pz : 0.035303 p : 0.140118 px : 0.071893 py : 0.032922 dz2 : 0.003004 d : 0.028458 dxz : 0.008912 dyz : 0.000832 dx2y2 : 0.007739 dxy : 0.007971 203 H s : 0.811595 s : 0.811595 pz : 0.053785 p : 0.138782 px : 0.041903 py : 0.043094 dz2 : 0.007101 d : 0.027777 dxz : 0.005783 dyz : 0.007453 dx2y2 : 0.004061 dxy : 0.003380 204 H s : 0.815778 s : 0.815778 pz : 0.037529 p : 0.143636 px : 0.046487 py : 0.059619 dz2 : 0.004183 d : 0.028910 dxz : 0.002490 dyz : 0.006832 dx2y2 : 0.007972 dxy : 0.007432 205 H s : 0.809432 s : 0.809432 pz : 0.035042 p : 0.139897 px : 0.073605 py : 0.031250 dz2 : 0.003995 d : 0.027135 dxz : 0.007658 dyz : 0.000842 dx2y2 : 0.007024 dxy : 0.007616 206 H s : 0.806736 s : 0.806736 pz : 0.048294 p : 0.150090 px : 0.060799 py : 0.040997 dz2 : 0.004537 d : 0.029237 dxz : 0.007513 dyz : 0.003831 dx2y2 : 0.006645 dxy : 0.006711 207 H s : 0.821700 s : 0.821700 pz : 0.058157 p : 0.143245 px : 0.039702 py : 0.045387 dz2 : 0.007580 d : 0.028439 dxz : 0.005530 dyz : 0.006912 dx2y2 : 0.003682 dxy : 0.004735 208 H s : 0.819122 s : 0.819122 pz : 0.068026 p : 0.145253 px : 0.049550 py : 0.027678 dz2 : 0.009128 d : 0.028067 dxz : 0.008028 dyz : 0.005367 dx2y2 : 0.003162 dxy : 0.002382 209 H s : 0.811428 s : 0.811428 pz : 0.054500 p : 0.141512 px : 0.045367 py : 0.041644 dz2 : 0.006127 d : 0.027992 dxz : 0.004999 dyz : 0.006303 dx2y2 : 0.005113 dxy : 0.005450 210 H s : 0.813873 s : 0.813873 pz : 0.043626 p : 0.141496 px : 0.044197 py : 0.053673 dz2 : 0.004165 d : 0.028958 dxz : 0.004381 dyz : 0.006525 dx2y2 : 0.006370 dxy : 0.007517 211 H s : 0.819944 s : 0.819944 pz : 0.052342 p : 0.138330 px : 0.029720 py : 0.056267 dz2 : 0.006475 d : 0.028100 dxz : 0.003488 dyz : 0.008180 dx2y2 : 0.004933 dxy : 0.005024 212 H s : 0.814317 s : 0.814317 pz : 0.056753 p : 0.146504 px : 0.048902 py : 0.040848 dz2 : 0.007354 d : 0.027683 dxz : 0.007353 dyz : 0.006001 dx2y2 : 0.004186 dxy : 0.002789 213 H s : 0.825415 s : 0.825415 pz : 0.031900 p : 0.144502 px : 0.036513 py : 0.076089 dz2 : 0.002978 d : 0.028507 dxz : 0.000152 dyz : 0.008127 dx2y2 : 0.008485 dxy : 0.008765 214 H s : 0.819474 s : 0.819474 pz : 0.045221 p : 0.144813 px : 0.030280 py : 0.069312 dz2 : 0.004495 d : 0.028584 dxz : 0.001226 dyz : 0.008750 dx2y2 : 0.007419 dxy : 0.006694 215 H s : 0.816649 s : 0.816649 pz : 0.046431 p : 0.143766 px : 0.043520 py : 0.053815 dz2 : 0.004965 d : 0.028777 dxz : 0.004387 dyz : 0.006274 dx2y2 : 0.006273 dxy : 0.006877 216 H s : 0.801800 s : 0.801800 pz : 0.036662 p : 0.134664 px : 0.059894 py : 0.038108 dz2 : 0.003098 d : 0.028488 dxz : 0.006875 dyz : 0.002762 dx2y2 : 0.007285 dxy : 0.008469 217 H s : 0.811560 s : 0.811560 pz : 0.035038 p : 0.142505 px : 0.065238 py : 0.042228 dz2 : 0.003626 d : 0.029125 dxz : 0.007428 dyz : 0.001721 dx2y2 : 0.008370 dxy : 0.007981 218 H s : 0.820875 s : 0.820875 pz : 0.040107 p : 0.142353 px : 0.053975 py : 0.048271 dz2 : 0.003211 d : 0.028240 dxz : 0.005296 dyz : 0.004830 dx2y2 : 0.006697 dxy : 0.008206 219 H s : 0.814223 s : 0.814223 pz : 0.041020 p : 0.144713 px : 0.041947 py : 0.061746 dz2 : 0.004432 d : 0.028513 dxz : 0.003503 dyz : 0.007097 dx2y2 : 0.007388 dxy : 0.006093 220 H s : 0.820954 s : 0.820954 pz : 0.045194 p : 0.145188 px : 0.047101 py : 0.052893 dz2 : 0.004618 d : 0.027937 dxz : 0.004597 dyz : 0.005925 dx2y2 : 0.005847 dxy : 0.006950 221 H s : 0.810981 s : 0.810981 pz : 0.054130 p : 0.145809 px : 0.044136 py : 0.047543 dz2 : 0.007399 d : 0.028793 dxz : 0.007576 dyz : 0.005996 dx2y2 : 0.004408 dxy : 0.003413 222 H s : 0.816868 s : 0.816868 pz : 0.033730 p : 0.141042 px : 0.062008 py : 0.045305 dz2 : 0.002834 d : 0.027782 dxz : 0.006074 dyz : 0.002518 dx2y2 : 0.008434 dxy : 0.007922 223 H s : 0.800408 s : 0.800408 pz : 0.041509 p : 0.149196 px : 0.038933 py : 0.068754 dz2 : 0.002580 d : 0.028628 dxz : 0.000642 dyz : 0.009067 dx2y2 : 0.007443 dxy : 0.008895 224 H s : 0.821036 s : 0.821036 pz : 0.034674 p : 0.140375 px : 0.059930 py : 0.045771 dz2 : 0.002529 d : 0.027152 dxz : 0.006584 dyz : 0.001861 dx2y2 : 0.008861 dxy : 0.007317 225 H s : 0.805339 s : 0.805339 pz : 0.059011 p : 0.142376 px : 0.043105 py : 0.040259 dz2 : 0.008776 d : 0.027398 dxz : 0.007298 dyz : 0.005946 dx2y2 : 0.002408 dxy : 0.002970 226 H s : 0.811104 s : 0.811104 pz : 0.037336 p : 0.142414 px : 0.058755 py : 0.046323 dz2 : 0.003678 d : 0.026876 dxz : 0.005912 dyz : 0.002358 dx2y2 : 0.007555 dxy : 0.007373 227 H s : 0.816178 s : 0.816178 pz : 0.068172 p : 0.141220 px : 0.036643 py : 0.036405 dz2 : 0.010206 d : 0.027460 dxz : 0.008509 dyz : 0.008416 dx2y2 : 0.000081 dxy : 0.000248 228 H s : 0.814956 s : 0.814956 pz : 0.040385 p : 0.141756 px : 0.056181 py : 0.045189 dz2 : 0.004023 d : 0.027327 dxz : 0.005770 dyz : 0.002767 dx2y2 : 0.007533 dxy : 0.007234 229 H s : 0.810680 s : 0.810680 pz : 0.046129 p : 0.143966 px : 0.050996 py : 0.046840 dz2 : 0.005036 d : 0.027291 dxz : 0.005736 dyz : 0.005096 dx2y2 : 0.005851 dxy : 0.005572 230 H s : 0.812010 s : 0.812010 pz : 0.039080 p : 0.146360 px : 0.056112 py : 0.051169 dz2 : 0.003088 d : 0.028068 dxz : 0.004791 dyz : 0.004380 dx2y2 : 0.008492 dxy : 0.007318 231 H s : 0.810600 s : 0.810600 pz : 0.045846 p : 0.141483 px : 0.045328 py : 0.050309 dz2 : 0.005096 d : 0.027496 dxz : 0.004506 dyz : 0.006429 dx2y2 : 0.005544 dxy : 0.005921 232 H s : 0.807852 s : 0.807852 pz : 0.041629 p : 0.149304 px : 0.068658 py : 0.039018 dz2 : 0.002894 d : 0.028198 dxz : 0.009294 dyz : 0.000857 dx2y2 : 0.007146 dxy : 0.008007 233 H s : 0.812828 s : 0.812828 pz : 0.060537 p : 0.147216 px : 0.048460 py : 0.038219 dz2 : 0.009444 d : 0.028506 dxz : 0.007650 dyz : 0.006974 dx2y2 : 0.002587 dxy : 0.001852 234 H s : 0.812808 s : 0.812808 pz : 0.043047 p : 0.141584 px : 0.039183 py : 0.059355 dz2 : 0.004803 d : 0.027151 dxz : 0.002452 dyz : 0.007126 dx2y2 : 0.006634 dxy : 0.006137 235 H s : 0.824794 s : 0.824794 pz : 0.059499 p : 0.146388 px : 0.045501 py : 0.041389 dz2 : 0.009123 d : 0.027713 dxz : 0.007148 dyz : 0.006832 dx2y2 : 0.002119 dxy : 0.002492 236 H s : 0.806820 s : 0.806820 pz : 0.038597 p : 0.146679 px : 0.060808 py : 0.047274 dz2 : 0.002804 d : 0.027100 dxz : 0.006601 dyz : 0.002743 dx2y2 : 0.007460 dxy : 0.007493 237 H s : 0.807784 s : 0.807784 pz : 0.040258 p : 0.144071 px : 0.049249 py : 0.054563 dz2 : 0.004357 d : 0.027995 dxz : 0.004259 dyz : 0.005422 dx2y2 : 0.007384 dxy : 0.006574 238 H s : 0.811591 s : 0.811591 pz : 0.039382 p : 0.144440 px : 0.065317 py : 0.039740 dz2 : 0.002465 d : 0.028076 dxz : 0.008696 dyz : 0.000630 dx2y2 : 0.007700 dxy : 0.008585 239 H s : 0.809263 s : 0.809263 pz : 0.063338 p : 0.144441 px : 0.044467 py : 0.036636 dz2 : 0.009317 d : 0.027402 dxz : 0.007709 dyz : 0.007379 dx2y2 : 0.001756 dxy : 0.001241 240 H s : 0.817616 s : 0.817616 pz : 0.048897 p : 0.139435 px : 0.044007 py : 0.046530 dz2 : 0.006301 d : 0.026484 dxz : 0.004424 dyz : 0.005878 dx2y2 : 0.005350 dxy : 0.004531 241 H s : 0.812461 s : 0.812461 pz : 0.036342 p : 0.137424 px : 0.056637 py : 0.044445 dz2 : 0.002382 d : 0.026383 dxz : 0.005759 dyz : 0.002750 dx2y2 : 0.007744 dxy : 0.007748 242 H s : 0.817771 s : 0.817771 pz : 0.060958 p : 0.139779 px : 0.042414 py : 0.036407 dz2 : 0.008385 d : 0.026833 dxz : 0.007588 dyz : 0.006526 dx2y2 : 0.002064 dxy : 0.002269 243 H s : 0.814427 s : 0.814427 pz : 0.047306 p : 0.145651 px : 0.051120 py : 0.047225 dz2 : 0.005704 d : 0.027763 dxz : 0.005306 dyz : 0.004799 dx2y2 : 0.006202 dxy : 0.005752 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1011 6.0000 -0.1011 3.8320 3.8320 -0.0000 1 C 5.9864 6.0000 0.0136 3.8460 3.8460 -0.0000 2 C 5.9013 6.0000 0.0987 3.5406 3.5406 0.0000 3 C 6.2094 6.0000 -0.2094 3.8012 3.8012 -0.0000 4 C 5.9776 6.0000 0.0224 3.5487 3.5487 -0.0000 5 C 6.2922 6.0000 -0.2922 3.8638 3.8638 -0.0000 6 C 6.3457 6.0000 -0.3457 3.7229 3.7229 0.0000 7 C 6.2416 6.0000 -0.2416 3.8944 3.8944 0.0000 8 C 6.2892 6.0000 -0.2892 3.8781 3.8781 -0.0000 9 C 5.7721 6.0000 0.2279 3.8327 3.8327 0.0000 10 O 8.3388 8.0000 -0.3388 2.0755 2.0755 -0.0000 11 H 0.9547 1.0000 0.0453 1.0479 1.0479 -0.0000 12 H 0.9162 1.0000 0.0838 1.0075 1.0075 -0.0000 13 H 0.9579 1.0000 0.0421 1.0456 1.0456 0.0000 14 H 0.9228 1.0000 0.0772 0.9988 0.9988 -0.0000 15 H 0.9067 1.0000 0.0933 1.0100 1.0100 -0.0000 16 H 0.8829 1.0000 0.1171 0.9874 0.9874 0.0000 17 H 0.9118 1.0000 0.0882 1.0164 1.0164 -0.0000 18 H 0.8896 1.0000 0.1104 1.0099 1.0099 -0.0000 19 H 0.9042 1.0000 0.0958 1.0011 1.0011 0.0000 20 H 0.9193 1.0000 0.0807 1.0105 1.0105 -0.0000 21 H 0.9265 1.0000 0.0735 1.0126 1.0126 0.0000 22 H 0.9253 1.0000 0.0747 1.0021 1.0021 0.0000 23 H 0.9317 1.0000 0.0683 1.0071 1.0071 0.0000 24 H 0.8980 1.0000 0.1020 1.0522 1.0522 -0.0000 25 H 0.8451 1.0000 0.1549 1.0312 1.0312 0.0000 26 H 0.9751 1.0000 0.0249 0.9799 0.9799 0.0000 27 C 5.8646 6.0000 0.1354 3.6909 3.6909 0.0000 28 O 8.4311 8.0000 -0.4311 1.9560 1.9560 -0.0000 29 C 5.8728 6.0000 0.1272 3.7619 3.7619 -0.0000 30 O 8.4484 8.0000 -0.4484 1.9087 1.9087 0.0000 31 C 5.8222 6.0000 0.1778 3.6335 3.6335 -0.0000 32 O 8.4407 8.0000 -0.4407 1.9247 1.9247 -0.0000 33 C 5.8530 6.0000 0.1470 3.5908 3.5908 -0.0000 34 O 8.4640 8.0000 -0.4640 1.9048 1.9048 -0.0000 35 C 5.8208 6.0000 0.1792 3.6644 3.6644 -0.0000 36 O 8.4681 8.0000 -0.4681 1.9087 1.9087 -0.0000 37 C 5.8828 6.0000 0.1172 3.7886 3.7886 -0.0000 38 O 8.4594 8.0000 -0.4594 1.9369 1.9369 -0.0000 39 C 5.8065 6.0000 0.1935 3.6514 3.6514 0.0000 40 O 8.4683 8.0000 -0.4683 1.8956 1.8956 0.0000 41 C 5.8554 6.0000 0.1446 3.9084 3.9084 0.0000 42 O 8.4013 8.0000 -0.4013 2.0059 2.0059 -0.0000 43 C 5.7433 6.0000 0.2567 3.8488 3.8488 0.0000 44 O 8.3613 8.0000 -0.3613 2.0622 2.0622 0.0000 45 C 5.8398 6.0000 0.1602 3.8861 3.8861 -0.0000 46 O 8.3905 8.0000 -0.3905 1.9981 1.9981 -0.0000 47 C 5.9286 6.0000 0.0714 4.0528 4.0528 -0.0000 48 O 8.3784 8.0000 -0.3784 2.0349 2.0349 -0.0000 49 C 5.9557 6.0000 0.0443 3.9787 3.9787 -0.0000 50 O 8.3419 8.0000 -0.3419 2.1010 2.1010 -0.0000 51 C 6.0001 6.0000 -0.0001 3.9990 3.9990 -0.0000 52 O 8.4210 8.0000 -0.4210 1.9874 1.9874 -0.0000 53 C 5.8917 6.0000 0.1083 3.9611 3.9611 -0.0000 54 O 8.3692 8.0000 -0.3692 2.0191 2.0191 -0.0000 55 C 5.7087 6.0000 0.2913 3.8790 3.8790 -0.0000 56 O 8.3666 8.0000 -0.3666 2.0676 2.0676 -0.0000 57 C 5.6776 6.0000 0.3224 3.8508 3.8508 -0.0000 58 O 8.3536 8.0000 -0.3536 2.0978 2.0978 -0.0000 59 C 5.8339 6.0000 0.1661 3.7262 3.7262 -0.0000 60 O 8.4027 8.0000 -0.4027 2.0392 2.0392 -0.0000 61 C 5.8721 6.0000 0.1279 3.7436 3.7436 0.0000 62 O 8.3814 8.0000 -0.3814 2.0508 2.0508 0.0000 63 C 5.5929 6.0000 0.4071 3.6854 3.6854 -0.0000 64 O 8.3809 8.0000 -0.3809 2.0472 2.0472 -0.0000 65 C 5.6359 6.0000 0.3641 3.8310 3.8310 0.0000 66 O 8.3830 8.0000 -0.3830 2.0583 2.0583 -0.0000 67 C 5.8567 6.0000 0.1433 3.7649 3.7649 0.0000 68 O 8.3785 8.0000 -0.3785 2.0609 2.0609 -0.0000 69 C 5.8634 6.0000 0.1366 3.8576 3.8576 0.0000 70 O 8.3594 8.0000 -0.3594 2.0447 2.0447 -0.0000 71 C 5.7155 6.0000 0.2845 3.9073 3.9073 -0.0000 72 O 8.3412 8.0000 -0.3412 2.0657 2.0657 0.0000 73 C 5.6411 6.0000 0.3589 3.8321 3.8321 0.0000 74 O 8.3783 8.0000 -0.3783 2.0431 2.0431 -0.0000 75 C 5.6441 6.0000 0.3559 3.7903 3.7903 -0.0000 76 O 8.3605 8.0000 -0.3605 2.0672 2.0672 -0.0000 77 C 5.8352 6.0000 0.1648 3.7165 3.7165 -0.0000 78 O 8.3516 8.0000 -0.3516 2.0764 2.0764 0.0000 79 C 5.8576 6.0000 0.1424 3.7214 3.7214 -0.0000 80 O 8.3667 8.0000 -0.3667 2.0424 2.0424 -0.0000 81 C 5.8565 6.0000 0.1435 3.8743 3.8743 -0.0000 82 O 8.3799 8.0000 -0.3799 2.0431 2.0431 0.0000 83 C 5.9086 6.0000 0.0914 3.9732 3.9732 -0.0000 84 O 8.3821 8.0000 -0.3821 1.9182 1.9182 -0.0000 85 C 5.9698 6.0000 0.0302 3.9999 3.9999 -0.0000 86 O 8.3683 8.0000 -0.3683 1.9788 1.9788 -0.0000 87 C 5.9638 6.0000 0.0362 3.9804 3.9804 -0.0000 88 O 8.3634 8.0000 -0.3634 1.9886 1.9886 -0.0000 89 C 5.9467 6.0000 0.0533 3.9378 3.9378 -0.0000 90 O 8.3795 8.0000 -0.3795 1.9422 1.9422 -0.0000 91 C 5.8596 6.0000 0.1404 3.7891 3.7891 -0.0000 92 O 8.3514 8.0000 -0.3514 1.9827 1.9827 -0.0000 93 C 5.8903 6.0000 0.1097 3.8961 3.8961 0.0000 94 O 8.3676 8.0000 -0.3676 1.9446 1.9446 -0.0000 95 C 5.9490 6.0000 0.0510 4.0001 4.0001 -0.0000 96 O 8.3452 8.0000 -0.3452 1.9822 1.9822 -0.0000 97 C 6.0651 6.0000 -0.0651 3.8318 3.8318 -0.0000 98 O 8.3526 8.0000 -0.3526 2.0586 2.0586 0.0000 99 C 6.0048 6.0000 -0.0048 3.9017 3.9017 -0.0000 100 O 8.3395 8.0000 -0.3395 2.0415 2.0415 -0.0000 101 C 6.0608 6.0000 -0.0608 3.9637 3.9637 -0.0000 102 O 8.3446 8.0000 -0.3446 2.0695 2.0695 -0.0000 103 C 6.0168 6.0000 -0.0168 3.8172 3.8172 -0.0000 104 O 8.3630 8.0000 -0.3630 2.0435 2.0435 -0.0000 105 C 6.0580 6.0000 -0.0580 3.9343 3.9343 -0.0000 106 O 8.3574 8.0000 -0.3574 2.0451 2.0451 0.0000 107 C 6.0039 6.0000 -0.0039 3.8689 3.8689 -0.0000 108 O 8.3435 8.0000 -0.3435 2.0721 2.0721 -0.0000 109 C 6.0750 6.0000 -0.0750 4.0269 4.0269 -0.0000 110 O 8.3364 8.0000 -0.3364 2.0576 2.0576 -0.0000 111 C 6.0499 6.0000 -0.0499 3.8967 3.8967 -0.0000 112 C 5.9991 6.0000 0.0009 3.8049 3.8049 -0.0000 113 C 6.0117 6.0000 -0.0117 3.9621 3.9621 0.0000 114 C 6.0413 6.0000 -0.0413 3.8937 3.8937 -0.0000 115 C 5.9673 6.0000 0.0327 3.8580 3.8580 -0.0000 116 C 6.0134 6.0000 -0.0134 3.8553 3.8553 -0.0000 117 C 5.9808 6.0000 0.0192 3.8465 3.8465 -0.0000 118 C 5.7917 6.0000 0.2083 3.8852 3.8852 -0.0000 119 C 5.8426 6.0000 0.1574 3.9003 3.9003 -0.0000 120 C 5.8206 6.0000 0.1794 3.8043 3.8043 -0.0000 121 C 5.7328 6.0000 0.2672 3.7805 3.7805 0.0000 122 C 5.8030 6.0000 0.1970 3.8844 3.8844 -0.0000 123 C 5.8166 6.0000 0.1834 3.8886 3.8886 -0.0000 124 C 5.8488 6.0000 0.1512 3.8976 3.8976 -0.0000 125 C 6.2852 6.0000 -0.2852 3.8919 3.8919 -0.0000 126 C 6.2563 6.0000 -0.2563 3.8715 3.8715 -0.0000 127 C 6.2896 6.0000 -0.2896 3.8757 3.8757 0.0000 128 C 6.2988 6.0000 -0.2988 3.9030 3.9030 -0.0000 129 C 6.2653 6.0000 -0.2653 3.8680 3.8680 -0.0000 130 C 6.2865 6.0000 -0.2865 3.8346 3.8346 0.0000 131 C 6.2725 6.0000 -0.2725 3.9020 3.9020 -0.0000 132 H 0.8127 1.0000 0.1873 1.0854 1.0854 0.0000 133 H 0.8099 1.0000 0.1901 1.0914 1.0914 -0.0000 134 H 0.8098 1.0000 0.1902 1.1214 1.1214 -0.0000 135 H 0.7884 1.0000 0.2116 1.0755 1.0755 -0.0000 136 H 0.7990 1.0000 0.2010 1.0822 1.0822 -0.0000 137 H 0.8001 1.0000 0.1999 1.0625 1.0625 -0.0000 138 H 0.8181 1.0000 0.1819 1.1204 1.1204 -0.0000 139 H 0.8099 1.0000 0.1901 1.0516 1.0516 -0.0000 140 H 0.8060 1.0000 0.1940 1.0492 1.0492 -0.0000 141 H 0.8057 1.0000 0.1943 1.0488 1.0488 -0.0000 142 H 0.8044 1.0000 0.1956 1.0471 1.0471 -0.0000 143 H 0.8101 1.0000 0.1899 1.0494 1.0494 -0.0000 144 H 0.8060 1.0000 0.1940 1.0509 1.0509 -0.0000 145 H 0.8010 1.0000 0.1990 1.0470 1.0470 -0.0000 146 H 0.8247 1.0000 0.1753 1.0575 1.0575 -0.0000 147 H 0.8203 1.0000 0.1797 1.0569 1.0569 -0.0000 148 H 0.8295 1.0000 0.1705 1.0584 1.0584 -0.0000 149 H 0.7914 1.0000 0.2086 1.0394 1.0394 -0.0000 150 H 0.8171 1.0000 0.1829 1.0481 1.0481 -0.0000 151 H 0.8181 1.0000 0.1819 1.0495 1.0495 -0.0000 152 H 0.8222 1.0000 0.1778 1.0534 1.0534 -0.0000 153 H 0.9225 1.0000 0.0775 1.0517 1.0517 0.0000 154 H 0.8978 1.0000 0.1022 1.0305 1.0305 -0.0000 155 H 0.9412 1.0000 0.0588 1.0293 1.0293 -0.0000 156 H 0.9076 1.0000 0.0924 1.0358 1.0358 -0.0000 157 H 0.9064 1.0000 0.0936 1.0207 1.0207 -0.0000 158 H 0.9151 1.0000 0.0849 1.0267 1.0267 -0.0000 159 H 0.9085 1.0000 0.0915 1.0479 1.0479 0.0000 160 H 0.9632 1.0000 0.0368 1.0186 1.0186 0.0000 161 H 1.0168 1.0000 -0.0168 1.0883 1.0883 0.0000 162 H 0.9525 1.0000 0.0475 1.0684 1.0684 -0.0000 163 H 0.9472 1.0000 0.0528 1.0552 1.0552 -0.0000 164 H 0.8933 1.0000 0.1067 0.9982 0.9982 -0.0000 165 H 0.8835 1.0000 0.1165 1.0323 1.0323 0.0000 166 H 0.9584 1.0000 0.0416 1.0673 1.0673 0.0000 167 H 0.8863 1.0000 0.1137 1.0047 1.0047 0.0000 168 H 0.9059 1.0000 0.0941 0.9991 0.9991 0.0000 169 H 0.8941 1.0000 0.1059 1.0052 1.0052 -0.0000 170 H 0.8974 1.0000 0.1026 1.0230 1.0230 0.0000 171 H 0.8768 1.0000 0.1232 1.0005 1.0005 -0.0000 172 H 0.8782 1.0000 0.1218 0.9932 0.9932 0.0000 173 H 0.9650 1.0000 0.0350 1.0473 1.0473 0.0000 174 H 0.9160 1.0000 0.0840 1.0197 1.0197 0.0000 175 H 0.8953 1.0000 0.1047 1.0291 1.0291 -0.0000 176 H 0.8803 1.0000 0.1197 0.9942 0.9942 0.0000 177 H 0.8852 1.0000 0.1148 0.9934 0.9934 -0.0000 178 H 0.9242 1.0000 0.0758 1.0373 1.0373 -0.0000 179 H 0.9470 1.0000 0.0530 1.1070 1.1070 0.0000 180 H 0.8773 1.0000 0.1227 0.9980 0.9980 -0.0000 181 H 0.9183 1.0000 0.0817 1.0226 1.0226 -0.0000 182 H 0.9367 1.0000 0.0633 1.0144 1.0144 -0.0000 183 H 0.9076 1.0000 0.0924 1.0150 1.0150 -0.0000 184 H 0.9202 1.0000 0.0798 1.0136 1.0136 -0.0000 185 H 0.8939 1.0000 0.1061 1.0087 1.0087 -0.0000 186 H 0.9006 1.0000 0.0994 1.0053 1.0053 0.0000 187 H 0.8997 1.0000 0.1003 1.0183 1.0183 -0.0000 188 H 0.8884 1.0000 0.1116 1.0322 1.0322 -0.0000 189 H 0.8860 1.0000 0.1140 0.9961 0.9961 -0.0000 190 H 0.9852 1.0000 0.0148 1.0226 1.0226 -0.0000 191 H 0.9003 1.0000 0.0997 1.0059 1.0059 -0.0000 192 H 0.8819 1.0000 0.1181 0.9890 0.9890 -0.0000 193 H 0.9039 1.0000 0.0961 0.9851 0.9851 0.0000 194 H 0.8968 1.0000 0.1032 0.9976 0.9976 -0.0000 195 H 0.9235 1.0000 0.0765 1.0201 1.0201 0.0000 196 H 0.9311 1.0000 0.0689 1.0107 1.0107 -0.0000 197 H 0.9242 1.0000 0.0758 1.0020 1.0020 -0.0000 198 H 0.8904 1.0000 0.1096 1.0217 1.0217 -0.0000 199 H 0.8910 1.0000 0.1090 1.0001 1.0001 0.0000 200 H 0.9312 1.0000 0.0688 1.0051 1.0051 0.0000 201 H 0.8836 1.0000 0.1164 1.0128 1.0128 -0.0000 202 H 0.9469 1.0000 0.0531 0.9894 0.9894 0.0000 203 H 0.8938 1.0000 0.1062 1.0074 1.0074 -0.0000 204 H 0.9522 1.0000 0.0478 0.9868 0.9868 -0.0000 205 H 0.9102 1.0000 0.0898 1.0076 1.0076 -0.0000 206 H 0.9255 1.0000 0.0745 0.9988 0.9988 -0.0000 207 H 0.9265 1.0000 0.0735 0.9968 0.9968 -0.0000 208 H 0.9310 1.0000 0.0690 0.9945 0.9945 0.0000 209 H 0.8953 1.0000 0.1047 1.0016 1.0016 -0.0000 210 H 0.9311 1.0000 0.0689 1.0208 1.0208 0.0000 211 H 0.9198 1.0000 0.0802 0.9966 0.9966 -0.0000 212 H 0.9213 1.0000 0.0787 1.0160 1.0160 -0.0000 213 H 0.9554 1.0000 0.0446 1.0085 1.0085 -0.0000 214 H 0.9084 1.0000 0.0916 0.9923 0.9923 -0.0000 215 H 0.9290 1.0000 0.0710 0.9957 0.9957 -0.0000 216 H 0.9222 1.0000 0.0778 0.9960 0.9960 -0.0000 217 H 0.9549 1.0000 0.0451 1.0064 1.0064 0.0000 218 H 0.9317 1.0000 0.0683 0.9942 0.9942 0.0000 219 H 0.9976 1.0000 0.0024 1.0440 1.0440 0.0000 220 H 0.9887 1.0000 0.0113 1.0409 1.0409 -0.0000 221 H 0.9379 1.0000 0.0621 0.9885 0.9885 -0.0000 222 H 0.9491 1.0000 0.0509 0.9855 0.9855 -0.0000 223 H 0.9057 1.0000 0.0943 1.0123 1.0123 -0.0000 224 H 0.9323 1.0000 0.0677 1.0088 1.0088 -0.0000 225 H 0.9126 1.0000 0.0874 1.0084 1.0084 -0.0000 226 H 0.9259 1.0000 0.0741 1.0127 1.0127 -0.0000 227 H 0.9096 1.0000 0.0904 1.0108 1.0108 0.0000 228 H 0.9249 1.0000 0.0751 0.9988 0.9988 0.0000 229 H 0.9046 1.0000 0.0954 1.0089 1.0089 -0.0000 230 H 0.9327 1.0000 0.0673 1.0109 1.0109 0.0000 231 H 0.9137 1.0000 0.0863 1.0086 1.0086 0.0000 232 H 0.9293 1.0000 0.0707 1.0070 1.0070 -0.0000 233 H 0.9113 1.0000 0.0887 1.0063 1.0063 -0.0000 234 H 0.8968 1.0000 0.1032 1.0073 1.0073 -0.0000 235 H 0.9358 1.0000 0.0642 1.0059 1.0059 0.0000 236 H 0.9333 1.0000 0.0667 1.0327 1.0327 0.0000 237 H 0.9143 1.0000 0.0857 1.0285 1.0285 -0.0000 238 H 0.9162 1.0000 0.0838 1.0087 1.0087 -0.0000 239 H 0.9153 1.0000 0.0847 1.0073 1.0073 -0.0000 240 H 0.9174 1.0000 0.0826 1.0092 1.0092 -0.0000 241 H 0.9106 1.0000 0.0894 1.0080 1.0080 -0.0000 242 H 0.9394 1.0000 0.0606 1.0056 1.0056 0.0000 243 H 0.9280 1.0000 0.0720 1.0086 1.0086 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.8905 B( 0-C , 2-C ) : 0.8861 B( 0-C , 11-H ) : 0.9989 B( 0-C , 12-H ) : 1.0022 B( 1-C , 3-C ) : 0.9206 B( 1-C , 13-H ) : 0.9829 B( 1-C , 14-H ) : 0.9979 B( 2-C , 5-C ) : 0.8673 B( 2-C , 6-C ) : 1.7049 B( 3-C , 4-C ) : 1.8058 B( 3-C , 15-H ) : 0.9895 B( 4-C , 7-C ) : 0.9284 B( 4-C , 8-C ) : 0.8537 B( 5-C , 16-H ) : 0.9641 B( 5-C , 17-H ) : 0.9887 B( 5-C , 18-H ) : 0.9994 B( 6-C , 9-C ) : 0.9886 B( 6-C , 25-H ) : 0.9689 B( 7-C , 19-H ) : 0.9759 B( 7-C , 20-H ) : 0.9725 B( 7-C , 21-H ) : 0.9947 B( 8-C , 22-H ) : 0.9920 B( 8-C , 23-H ) : 0.9841 B( 8-C , 24-H ) : 0.9933 B( 9-C , 10-O ) : 1.9181 B( 9-C , 26-H ) : 0.9028 B( 27-C , 28-O ) : 0.7907 B( 27-C , 43-C ) : 0.8972 B( 27-C , 61-C ) : 0.8785 B( 27-C ,153-H ) : 0.9763 B( 28-O , 55-C ) : 0.9203 B( 29-C , 30-O ) : 0.8428 B( 29-C , 41-C ) : 0.9006 B( 29-C , 59-C ) : 0.9106 B( 29-C ,154-H ) : 0.9756 B( 30-O , 63-C ) : 0.8556 B( 31-C , 32-O ) : 0.8304 B( 31-C , 47-C ) : 0.8847 B( 31-C , 69-C ) : 0.9175 B( 31-C ,155-H ) : 0.9505 B( 32-O , 57-C ) : 0.8842 B( 33-C , 34-O ) : 0.7757 B( 33-C , 45-C ) : 0.8806 B( 33-C , 67-C ) : 0.8955 B( 33-C ,156-H ) : 0.9675 B( 34-O , 71-C ) : 0.8769 B( 35-C , 36-O ) : 0.8040 B( 35-C , 51-C ) : 0.8638 B( 35-C , 79-C ) : 0.9014 B( 35-C ,157-H ) : 0.9858 B( 36-O , 65-C ) : 0.8596 B( 37-C , 38-O ) : 0.8457 B( 37-C , 49-C ) : 0.9101 B( 37-C , 77-C ) : 0.9153 B( 37-C ,158-H ) : 0.9712 B( 38-O , 75-C ) : 0.8587 B( 39-C , 40-O ) : 0.7649 B( 39-C , 53-C ) : 0.8996 B( 39-C , 81-C ) : 0.9242 B( 39-C ,159-H ) : 0.9545 B( 40-O , 73-C ) : 0.8728 B( 41-C , 56-O ) : 1.0297 B( 41-C , 83-C ) : 0.9218 B( 41-C ,160-H ) : 1.0213 B( 42-O , 55-C ) : 0.9852 B( 42-O , 59-C ) : 0.8102 B( 43-C , 58-O ) : 1.0819 B( 43-C , 85-C ) : 0.9208 B( 43-C ,161-H ) : 1.0142 B( 44-O , 57-C ) : 1.0745 B( 44-O , 61-C ) : 0.8484 B( 45-C , 60-O ) : 1.0851 B( 45-C , 87-C ) : 0.9086 B( 45-C ,162-H ) : 1.0461 B( 46-O , 63-C ) : 0.9496 B( 46-O , 67-C ) : 0.8580 B( 47-C , 62-O ) : 1.1195 B( 47-C , 89-C ) : 0.9224 B( 47-C ,163-H ) : 1.0335 B( 48-O , 65-C ) : 1.0502 B( 48-O , 69-C ) : 0.8653 B( 49-C , 64-O ) : 1.0406 B( 49-C , 91-C ) : 0.9233 B( 49-C ,164-H ) : 1.0105 B( 50-O , 71-C ) : 1.1026 B( 50-O , 77-C ) : 0.8822 B( 51-C , 66-O ) : 1.0691 B( 51-C , 93-C ) : 0.9076 B( 51-C ,165-H ) : 1.0317 B( 52-O , 73-C ) : 0.9853 B( 52-O , 79-C ) : 0.7958 B( 53-C , 68-O ) : 1.0583 B( 53-C , 95-C ) : 0.9609 B( 53-C ,166-H ) : 1.0259 B( 54-O , 75-C ) : 0.9796 B( 54-O , 81-C ) : 0.8239 B( 55-C , 83-C ) : 0.9417 B( 55-C ,167-H ) : 0.9318 B( 56-O ,132-H ) : 0.9991 B( 57-C , 85-C ) : 0.9369 B( 57-C ,168-H ) : 0.9292 B( 58-O ,133-H ) : 0.9802 B( 59-C , 97-C ) : 0.8876 B( 59-C ,169-H ) : 0.9873 B( 60-O ,134-H ) : 0.9788 B( 61-C , 99-C ) : 0.8953 B( 61-C ,170-H ) : 1.0119 B( 62-O ,135-H ) : 0.9621 B( 63-C , 87-C ) : 0.9489 B( 63-C ,171-H ) : 0.9455 B( 64-O ,136-H ) : 0.9794 B( 65-C , 89-C ) : 0.9403 B( 65-C ,172-H ) : 0.9499 B( 66-O ,137-H ) : 0.9988 B( 67-C ,101-C ) : 0.9200 B( 67-C ,173-H ) : 1.0233 B( 68-O ,138-H ) : 0.9964 B( 69-C ,103-C ) : 0.8861 B( 69-C ,174-H ) : 1.0323 B( 70-O , 83-C ) : 0.9884 B( 70-O ,139-H ) : 0.9973 B( 71-C , 91-C ) : 0.9249 B( 71-C ,175-H ) : 0.9420 B( 72-O , 85-C ) : 1.0030 B( 72-O ,140-H ) : 1.0120 B( 73-C , 93-C ) : 0.9706 B( 73-C ,176-H ) : 0.9309 B( 74-O , 87-C ) : 0.9976 B( 74-O ,141-H ) : 1.0026 B( 75-C , 95-C ) : 0.9513 B( 75-C ,177-H ) : 0.9579 B( 76-O , 89-C ) : 1.0229 B( 76-O ,142-H ) : 0.9953 B( 77-C ,105-C ) : 0.8995 B( 77-C ,178-H ) : 0.9829 B( 78-O , 91-C ) : 0.9136 B( 78-O ,134-H ) : 0.1092 B( 78-O ,143-H ) : 0.9995 B( 79-C ,107-C ) : 0.8844 B( 79-C ,179-H ) : 1.0174 B( 80-O , 93-C ) : 0.9425 B( 80-O ,144-H ) : 0.9879 B( 81-C ,109-C ) : 0.9514 B( 81-C ,180-H ) : 0.9665 B( 82-O , 95-C ) : 0.9887 B( 82-O ,145-H ) : 0.9927 B( 83-C ,181-H ) : 1.0173 B( 84-O , 97-C ) : 0.9114 B( 84-O ,111-C ) : 0.9239 B( 85-C ,182-H ) : 0.9907 B( 86-O , 99-C ) : 0.9567 B( 86-O ,112-C ) : 0.9577 B( 87-C ,183-H ) : 0.9980 B( 88-O ,101-C ) : 0.9573 B( 88-O ,113-C ) : 0.9842 B( 89-C ,184-H ) : 1.0099 B( 90-O ,103-C ) : 0.9244 B( 90-O ,114-C ) : 0.9343 B( 91-C ,185-H ) : 0.9964 B( 92-O ,105-C ) : 1.0051 B( 92-O ,115-C ) : 0.9426 B( 93-C ,186-H ) : 0.9844 B( 94-O ,107-C ) : 0.9407 B( 94-O ,116-C ) : 0.9463 B( 95-C ,187-H ) : 0.9686 B( 96-O ,109-C ) : 0.9769 B( 96-O ,117-C ) : 0.9590 B( 97-C ,188-H ) : 0.9863 B( 97-C ,189-H ) : 0.9891 B( 98-O ,118-C ) : 0.9386 B( 98-O ,146-H ) : 1.0154 B( 99-C ,190-H ) : 0.9760 B( 99-C ,191-H ) : 0.9987 B(100-O ,119-C ) : 1.0228 B(100-O ,147-H ) : 1.0213 B(101-C ,192-H ) : 0.9883 B(101-C ,193-H ) : 0.9717 B(102-O ,120-C ) : 0.9846 B(102-O ,148-H ) : 1.0179 B(103-C ,194-H ) : 0.9753 B(103-C ,195-H ) : 0.9768 B(104-O ,121-C ) : 0.9542 B(104-O ,149-H ) : 0.9818 B(105-C ,196-H ) : 0.9914 B(105-C ,197-H ) : 0.9591 B(106-O ,122-C ) : 1.0157 B(106-O ,150-H ) : 1.0110 B(107-C ,198-H ) : 0.9665 B(107-C ,199-H ) : 1.0027 B(108-O ,123-C ) : 1.0279 B(108-O ,151-H ) : 1.0178 B(109-C ,200-H ) : 0.9681 B(109-C ,201-H ) : 0.9855 B(110-O ,124-C ) : 1.0030 B(110-O ,152-H ) : 1.0142 B(111-C ,118-C ) : 0.9926 B(111-C ,202-H ) : 0.9444 B(111-C ,203-H ) : 0.9783 B(112-C ,119-C ) : 0.9523 B(112-C ,204-H ) : 0.9620 B(112-C ,205-H ) : 0.9444 B(113-C ,120-C ) : 0.9311 B(113-C ,206-H ) : 0.9848 B(113-C ,207-H ) : 0.9760 B(114-C ,121-C ) : 0.9582 B(114-C ,208-H ) : 0.9756 B(114-C ,209-H ) : 0.9586 B(115-C ,122-C ) : 0.9500 B(115-C ,210-H ) : 0.9780 B(115-C ,211-H ) : 0.9652 B(116-C ,123-C ) : 0.9562 B(116-C ,212-H ) : 0.9616 B(116-C ,213-H ) : 0.9636 B(117-C ,124-C ) : 0.9287 B(117-C ,214-H ) : 0.9729 B(117-C ,215-H ) : 0.9653 B(118-C ,125-C ) : 0.9607 B(118-C ,216-H ) : 0.9539 B(119-C ,126-C ) : 0.9007 B(119-C ,217-H ) : 1.0082 B(120-C ,127-C ) : 0.9164 B(120-C ,218-H ) : 0.9926 B(121-C ,128-C ) : 0.8986 B(121-C ,219-H ) : 0.9781 B(122-C ,129-C ) : 0.9355 B(122-C ,220-H ) : 0.9795 B(123-C ,130-C ) : 0.9082 B(123-C ,221-H ) : 0.9781 B(124-C ,131-C ) : 0.9468 B(124-C ,222-H ) : 0.9781 B(125-C ,223-H ) : 0.9746 B(125-C ,224-H ) : 0.9704 B(125-C ,225-H ) : 0.9911 B(126-C ,226-H ) : 0.9872 B(126-C ,227-H ) : 0.9808 B(126-C ,228-H ) : 0.9848 B(127-C ,229-H ) : 0.9755 B(127-C ,230-H ) : 0.9910 B(127-C ,231-H ) : 0.9767 B(128-C ,232-H ) : 0.9936 B(128-C ,233-H ) : 0.9952 B(128-C ,234-H ) : 0.9805 B(129-C ,235-H ) : 0.9759 B(129-C ,236-H ) : 0.9667 B(129-C ,237-H ) : 0.9793 B(130-C ,238-H ) : 0.9812 B(130-C ,239-H ) : 0.9773 B(130-C ,240-H ) : 0.9813 B(131-C ,241-H ) : 0.9882 B(131-C ,242-H ) : 0.9754 B(131-C ,243-H ) : 0.9716 ------- TIMINGS ------- Total SCF time: 1 days 9 hours 49 min 18 sec Total time .... 121758.217 sec Sum of individual times .... 121254.809 sec ( 99.6%) Fock matrix formation .... 117630.273 sec ( 96.6%) Split-RI-J .... 12505.480 sec ( 10.6% of F) Chain of spheres X .... 101703.853 sec ( 86.5% of F) XC integration .... 3182.347 sec ( 2.7% of F) Basis function eval. .... 570.683 sec ( 17.9% of XC) Density eval. .... 2006.677 sec ( 63.1% of XC) XC-Functional eval. .... 16.534 sec ( 0.5% of XC) XC-Potential eval. .... 491.461 sec ( 15.4% of XC) Diagonalization .... 978.210 sec ( 0.8%) Density matrix formation .... 38.212 sec ( 0.0%) Population analysis .... 94.208 sec ( 0.1%) Initial guess .... 329.265 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 400.932 sec ( 0.3%) SOSCF solution .... 685.829 sec ( 0.6%) Grid generation .... 1097.880 sec ( 0.9%) Maximum memory used throughout the entire SCF-calculation: 14608.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -6091.965474596562 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment (+) Chemical Shifts (+) Nuclear properties (Hyperfine,Quadrupole) ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... .\i_complexo_int.gbw Electron density ... .\i_complexo_int.scfp The origin for moment calculation is the CENTER OF MASS = (38.151053, 42.587416 30.312432) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -25.18116 -41.25581 27.77748 Nuclear contribution : 27.66448 41.17170 -27.44801 ----------------------------------------- Total Dipole Moment : 2.48332 -0.08411 0.32946 ----------------------------------------- Magnitude (a.u.) : 2.50649 Magnitude (Debye) : 6.37099 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000511 0.000354 0.000280 Rotational constants in MHz : 15.305300 10.606896 8.385239 Dipole components along the rotational axes: x,y,z [a.u.] : 1.667982 1.319650 1.326220 x,y,z [Debye]: 4.239674 3.354283 3.370982 ------------------------------------------------------------------------------ ORCA EPR/NMR CALCULATION ------------------------------------------------------------------------------ GBWName ... .\i_complexo_int.gbw Electron density ... .\i_complexo_int.scfp Spin density ... .\i_complexo_int.scfr Treatment of gauge ... GIAO (approximations 1/2el = 0,0) Details of the CP(SCF) procedure: Solver = POPLE MaxIter = 64 Tolerance= 1.000e-04 COSX Grid= 2 Op-0 = 0-454 => 455-5387 Multiplicity ... 1 g-tensor ... 0 NMR chemical shifts ... 1 NMR spin-spin couplings ... 0 NMR spectrum ... 1 Number of nuclei for epr/nmr ... 201 Nucleus: 11H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 12H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 13H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 14H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 15H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 16H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 17H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 18H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 19H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 20H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 21H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 22H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 23H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 24H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 25H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 26H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 132H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 133H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 134H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 135H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 136H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 137H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 138H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 139H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 140H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 141H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 142H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 143H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 144H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 145H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 146H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 147H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 148H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 149H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 150H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 151H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 152H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 153H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 154H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 155H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 156H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 157H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 158H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 159H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 160H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 161H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 162H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 163H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 164H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 165H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 166H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 167H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 168H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 169H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 170H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 171H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 172H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 173H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 174H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 175H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 176H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 177H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 178H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 179H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 180H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 181H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 182H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 183H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 184H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 185H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 186H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 187H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 188H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 189H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 190H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 191H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 192H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 193H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 194H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 195H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 196H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 197H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 198H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 199H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 200H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 201H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 202H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 203H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 204H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 205H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 206H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 207H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 208H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 209H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 210H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 211H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 212H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 213H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 214H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 215H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 216H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 217H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 218H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 219H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 220H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 221H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 222H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 223H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 224H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 225H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 226H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 227H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 228H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 229H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 230H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 231H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 232H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 233H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 234H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 235H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 236H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 237H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 238H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 239H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 240H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 241H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 242H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 243H Hyperfine : Isotope= 1 I= 0.500 P= 533.551 Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 Spin-Orbit: Zeff= 1.000 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 0C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 1C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 2C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 3C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 4C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 5C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 6C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 7C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 8C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 9C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 27C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 29C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 31C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 33C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 35C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 37C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 39C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 41C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 43C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 45C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 47C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 49C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 51C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 53C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 55C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 57C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 59C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 61C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 63C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 65C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 67C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 69C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 71C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 73C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 75C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 77C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 79C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 81C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 83C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 85C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 87C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 89C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 91C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 93C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 95C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 97C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 99C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 101C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 103C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 105C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 107C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 109C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 111C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 112C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 113C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 114C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 115C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 116C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 117C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 118C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 119C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 120C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 121C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 122C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 123C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 124C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 125C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 126C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 127C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 128C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 129C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 130C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Nucleus: 131C Hyperfine : Isotope= 13 I= 0.500 P= 134.190 Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 Spin-Orbit: Zeff= 3.600 Nuclear Spin-Spin: Gn= 0.000 EPRNMR Input: rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N Forming RHS of the CP-SCF equations ... Calculating right hand sides for GIAO treatment ... Entering RightHandSide GIAO. ScalHFX= 0.2000 NeedHFX=1 -> 1-electron GIAO integrals will be done analytically -> RIJCOSX used in SCF. Same chosen for GIAO calculation. Making grid for GIAO integrations ... GRID GIAO --------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 2653339 Total number of batches ... 41581 Average number of points per batch ... 63 Average number of grid points per atom ... 10874 One-electron GIAO integrals (SHARK) ... done Calculating G(B)[P] ... (RI-J: SHARK-ok) (COSX-ok) (add-J+K:ok) => dG/dB done DFT XC-terms ... done Extracting occupied and virtual blocks ... Operator 0 NO= 455 NV=4933 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done Building G[dS/dB_ij] (COSX) ... done Transforming to MO basis ... done Summing G[dS/dB_ij] into RHS contribs. ... done GIAO profiling information: Total GIAO time ... 39570.9 sec GIAO 1-electron integrals ... 17.6 sec ( 0.0%) GIAO G(dS/dB) terms ... 4340.9 sec ( 11.0%) GIAO RI-J ... 11210.6 sec ( 28.3%) GIAO COSX ... 18606.7 sec ( 47.0%) GIAO XC-terms ... 4996.8 sec ( 12.6%) Right hand side assembly ... 143.8 sec ( 0.4%) GIAO right hand side done ------------------------------------------------------------------------------ ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... .\i_complexo_int.gbw Input Perturbation ... .\i_complexo_int.pin.tmp Wavefunction output ... .\i_complexo_int.pout.tmp Perturbation mode ... Imaginary perturbation Solver ... POPLE Max. number of iterations ... 64 Convergence tolerance ... 1.000e-04 Integral handling ... Direct DFT GridXC ... 3 COSX GridX ... 2 COSX IntAccX ... 3.067 COSX Algorithm ... Auto Number of perturbations ... 3 Number of operators ... 1 Orbital ranges used for CP-SCF: Operator 0: Orbitals 0...454 to 455...5387 Variables per perturbation ... 2244515 DFT calculation ... on XC functional terms ... off Hybrid DFT ... on Exchange mixing (SCF) ... 0.200 Exchange mixing (CP-SCF) ... 0.200 GGA exch. scaling(SCF) ... 0.720 GGA exch. scaling (CP-SCF) ... 0.720 GGA corr. scaling (SCF) ... 0.810 GGA corr. scaling (CP-SCF) ... 0.810 CP-SCF GRID ----------- General Integration Accuracy IntAcc ... 3.467 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 401555 Total number of batches ... 6400 Average number of points per batch ... 62 Average number of grid points per atom ... 1646 CP-SCF GRIDX ------------ General Integration Accuracy IntAcc ... 3.067 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 156752 Total number of batches ... 2584 Average number of points per batch ... 60 Average number of grid points per atom ... 642 WARNING - LOW MEMORY !!! CURRENTLY USED: 12693.0 MB MAXCORE: 14000.0 MB USING 90.7% OF MAXCORE. INSUFFICIENT MEMORY MAY LEAD TO SLOW PERFORMANCE OR CRASHES. Memory available ... 1255.6 MB Memory needed per perturbation ... 593.2 MB Perturbations treated per batch... 2 Number of batches ... 2 IBatch 1 (of 2) CP-SCF ITERATION 0: 2.0756e+01 (3722.7 sec 0/ 2 done) CP-SCF ITERATION 1: 4.9534e-01 (3244.8 sec 0/ 2 done) CP-SCF ITERATION 2: 5.0368e-02 (3255.6 sec 0/ 2 done) CP-SCF ITERATION 3: 7.8924e-03 (3299.3 sec 0/ 2 done) CP-SCF ITERATION 4: 8.3393e-04 (3267.3 sec 0/ 2 done) CP-SCF ITERATION 5: 5.6882e-05 (3275.2 sec 2/ 2 done) *** THE CP-SCF HAS CONVERGED *** IBatch 2 (of 2) CP-SCF ITERATION 0: 2.2398e+01 (3098.1 sec 0/ 1 done) CP-SCF ITERATION 1: 4.6563e-01 (2650.0 sec 0/ 1 done) CP-SCF ITERATION 2: 3.6998e-02 (2665.3 sec 0/ 1 done) CP-SCF ITERATION 3: 3.6628e-03 (2678.3 sec 0/ 1 done) CP-SCF ITERATION 4: 6.5341e-04 (2652.8 sec 0/ 1 done) CP-SCF ITERATION 5: 4.7355e-05 (2674.1 sec 1/ 1 done) *** THE CP-SCF HAS CONVERGED *** WARNING - LOW MEMORY !!! CURRENTLY USED: 12675.9 MB MAXCORE: 14000.0 MB USING 90.5% OF MAXCORE. INSUFFICIENT MEMORY MAY LEAD TO SLOW PERFORMANCE OR CRASHES. Forming final perturbed densities ... done Transforming perturbed density to AO basis ... done Magnetic field perturbation calculated in 76264.097 sec --------------- CHEMICAL SHIFTS --------------- Note: using conversion factor for au to ppm alpha^2/2 = 26.625677252 GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ...done -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 167.401 -18.368 72.138 -128.866 79.285 -111.445 24.665 7.728 88.199 Paramagnetic contribution to the shielding tensor (ppm): -134.172 15.477 -72.653 124.525 -54.688 113.718 -24.139 -6.393 -61.528 Total shielding tensor (ppm): 33.229 -2.891 -0.516 -4.341 24.597 2.272 0.526 1.336 26.671 Diagonalized sT*s matrix: sDSO 75.227 67.709 191.948 iso= 111.628 sPSO -52.650 -40.378 -157.359 iso= -83.462 --------------- --------------- --------------- Total 22.577 27.331 34.589 iso= 28.166 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 123.835 -4.186 31.762 -94.310 57.390 -89.334 32.888 17.602 106.790 Paramagnetic contribution to the shielding tensor (ppm): -95.973 2.468 -31.635 94.954 -26.883 87.462 -32.444 -18.391 -76.278 Total shielding tensor (ppm): 27.862 -1.718 0.127 0.643 30.506 -1.872 0.443 -0.789 30.512 Diagonalized sT*s matrix: sDSO 105.074 50.466 132.475 iso= 96.005 sPSO -77.316 -21.266 -100.552 iso= -66.378 --------------- --------------- --------------- Total 27.758 29.200 31.922 iso= 29.627 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 182.543 -38.397 22.622 -83.117 124.292 -36.774 -32.547 -11.511 64.616 Paramagnetic contribution to the shielding tensor (ppm): -153.261 38.090 -22.357 81.143 -96.793 35.962 32.284 9.981 -34.204 Total shielding tensor (ppm): 29.283 -0.307 0.265 -1.974 27.499 -0.812 -0.262 -1.530 30.412 Diagonalized sT*s matrix: sDSO 74.761 187.044 109.647 iso= 123.817 sPSO -48.117 -157.426 -78.715 iso= -94.753 --------------- --------------- --------------- Total 26.644 29.618 30.932 iso= 29.065 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 173.077 -61.571 28.752 -105.498 124.179 -55.206 -15.384 11.369 96.301 Paramagnetic contribution to the shielding tensor (ppm): -146.644 59.856 -29.274 102.855 -98.165 60.611 14.008 -5.130 -63.313 Total shielding tensor (ppm): 26.433 -1.714 -0.522 -2.643 26.014 5.405 -1.376 6.238 32.987 Diagonalized sT*s matrix: sDSO 91.539 200.066 101.952 iso= 131.186 sPSO -69.337 -173.477 -65.308 iso= -102.708 --------------- --------------- --------------- Total 22.202 26.589 36.644 iso= 28.478 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 137.977 -48.522 -39.806 -106.369 102.038 -65.869 46.374 20.201 172.698 Paramagnetic contribution to the shielding tensor (ppm): -110.656 45.453 39.836 104.862 -77.420 66.508 -45.395 -18.569 -147.380 Total shielding tensor (ppm): 27.321 -3.069 0.029 -1.506 24.618 0.639 0.979 1.632 25.318 Diagonalized sT*s matrix: sDSO 83.959 133.231 195.523 iso= 137.571 sPSO -61.234 -107.329 -166.892 iso= -111.818 --------------- --------------- --------------- Total 22.724 25.902 28.631 iso= 25.752 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.779 -25.273 -35.165 -7.952 74.272 -31.355 34.221 11.786 127.757 Paramagnetic contribution to the shielding tensor (ppm): -11.800 24.435 37.891 7.041 -50.764 32.410 -31.116 -9.716 -92.962 Total shielding tensor (ppm): 26.979 -0.838 2.726 -0.911 23.508 1.056 3.105 2.070 34.795 Diagonalized sT*s matrix: sDSO 66.267 58.942 115.599 iso= 80.269 sPSO -43.423 -32.386 -79.718 iso= -51.842 --------------- --------------- --------------- Total 22.844 26.556 35.881 iso= 28.427 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 77.521 -25.992 -45.630 -72.230 45.939 -12.229 62.538 57.059 110.737 Paramagnetic contribution to the shielding tensor (ppm): -49.220 21.135 44.475 67.517 -16.453 15.233 -62.064 -53.108 -82.458 Total shielding tensor (ppm): 28.301 -4.857 -1.155 -4.713 29.486 3.004 0.474 3.951 28.279 Diagonalized sT*s matrix: sDSO 12.282 107.196 114.719 iso= 78.066 sPSO 10.840 -79.234 -79.736 iso= -49.377 --------------- --------------- --------------- Total 23.121 27.962 34.983 iso= 28.689 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.436 -3.071 -85.464 -9.583 21.404 9.931 50.229 59.733 130.400 Paramagnetic contribution to the shielding tensor (ppm): -5.427 5.621 87.023 10.376 6.439 -7.727 -49.628 -58.558 -99.873 Total shielding tensor (ppm): 30.009 2.550 1.558 0.793 27.842 2.204 0.601 1.175 30.527 Diagonalized sT*s matrix: sDSO 14.857 90.418 81.965 iso= 62.413 sPSO 11.781 -61.241 -49.401 iso= -32.954 --------------- --------------- --------------- Total 26.638 29.176 32.563 iso= 29.459 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 78.695 -74.390 -74.972 -48.900 126.358 -61.565 37.359 -0.332 218.558 Paramagnetic contribution to the shielding tensor (ppm): -50.902 71.952 72.546 47.275 -97.269 64.873 -39.897 4.367 -187.622 Total shielding tensor (ppm): 27.794 -2.437 -2.426 -1.625 29.089 3.308 -2.538 4.035 30.936 Diagonalized sT*s matrix: sDSO 142.748 101.349 179.515 iso= 141.204 sPSO -116.545 -74.921 -144.327 iso= -111.931 --------------- --------------- --------------- Total 26.203 26.428 35.188 iso= 29.273 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 108.938 -67.111 -73.985 -55.222 84.461 -44.259 25.688 30.869 197.731 Paramagnetic contribution to the shielding tensor (ppm): -79.377 64.999 76.860 54.032 -57.057 43.505 -22.909 -31.660 -166.902 Total shielding tensor (ppm): 29.561 -2.112 2.875 -1.190 27.405 -0.754 2.779 -0.791 30.829 Diagonalized sT*s matrix: sDSO 54.682 180.750 155.698 iso= 130.377 sPSO -28.347 -152.826 -122.162 iso= -101.112 --------------- --------------- --------------- Total 26.334 27.925 33.536 iso= 29.265 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 98.099 -58.900 -115.664 -50.141 103.880 -14.891 22.627 11.358 183.944 Paramagnetic contribution to the shielding tensor (ppm): -68.523 62.289 114.166 51.044 -72.097 13.537 -23.734 -13.113 -156.104 Total shielding tensor (ppm): 29.576 3.389 -1.498 0.903 31.783 -1.354 -1.107 -1.755 27.840 Diagonalized sT*s matrix: sDSO 134.145 168.998 82.781 iso= 128.641 sPSO -107.052 -140.661 -49.011 iso= -98.908 --------------- --------------- --------------- Total 27.093 28.337 33.771 iso= 29.733 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 117.354 -53.092 -69.285 -14.479 106.972 70.349 -21.535 25.213 55.608 Paramagnetic contribution to the shielding tensor (ppm): -86.188 52.777 72.831 14.459 -77.757 -69.586 26.004 -24.009 -25.938 Total shielding tensor (ppm): 31.166 -0.316 3.546 -0.020 29.215 0.764 4.469 1.204 29.670 Diagonalized sT*s matrix: sDSO 92.460 138.694 48.780 iso= 93.311 sPSO -66.360 -109.285 -14.238 iso= -63.294 --------------- --------------- --------------- Total 26.100 29.409 34.542 iso= 30.017 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 82.426 -57.311 -39.010 0.774 115.645 33.197 -23.309 15.822 57.935 Paramagnetic contribution to the shielding tensor (ppm): -54.180 55.916 38.810 -0.732 -88.562 -34.213 22.277 -16.910 -24.188 Total shielding tensor (ppm): 28.247 -1.395 -0.200 0.042 27.083 -1.016 -1.032 -1.088 33.747 Diagonalized sT*s matrix: sDSO 89.114 109.219 57.673 iso= 85.335 sPSO -62.546 -80.665 -23.718 iso= -55.643 --------------- --------------- --------------- Total 26.568 28.555 33.955 iso= 29.692 -------------- Nucleus 24H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 95.784 -27.869 21.938 -30.358 87.547 -9.771 4.106 16.266 46.247 Paramagnetic contribution to the shielding tensor (ppm): -66.435 22.813 -22.429 23.688 -56.559 10.101 -4.215 -16.745 -19.744 Total shielding tensor (ppm): 29.349 -5.056 -0.491 -6.670 30.988 0.330 -0.110 -0.479 26.503 Diagonalized sT*s matrix: sDSO 65.911 43.834 119.834 iso= 76.526 sPSO -41.693 -17.299 -83.746 iso= -47.579 --------------- --------------- --------------- Total 24.217 26.535 36.088 iso= 28.947 -------------- Nucleus 25H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 104.855 22.219 28.716 -20.773 64.489 3.226 -28.713 -13.982 14.822 Paramagnetic contribution to the shielding tensor (ppm): -81.234 -24.164 -28.344 19.126 -39.674 -3.443 31.473 13.143 9.050 Total shielding tensor (ppm): 23.620 -1.945 0.372 -1.647 24.815 -0.217 2.760 -0.839 23.872 Diagonalized sT*s matrix: sDSO 78.464 32.750 72.952 iso= 61.389 sPSO -56.688 -8.997 -46.174 iso= -37.286 --------------- --------------- --------------- Total 21.776 23.753 26.778 iso= 24.103 -------------- Nucleus 26H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -7.986 71.393 -23.343 51.305 -1.129 55.524 2.673 8.177 24.528 Paramagnetic contribution to the shielding tensor (ppm): 22.219 -73.571 23.377 -52.469 17.739 -51.178 -0.727 -1.422 -1.641 Total shielding tensor (ppm): 14.233 -2.178 0.034 -1.163 16.610 4.347 1.946 6.756 22.886 Diagonalized sT*s matrix: sDSO 38.527 -70.429 47.315 iso= 5.137 sPSO -26.688 86.221 -21.216 iso= 12.772 --------------- --------------- --------------- Total 11.839 15.791 26.099 iso= 17.910 -------------- Nucleus 132H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 136.777 -120.124 -89.307 -39.803 144.944 -22.601 -41.813 1.431 180.180 Paramagnetic contribution to the shielding tensor (ppm): -102.817 112.557 85.304 32.726 -110.745 27.678 38.351 1.970 -160.122 Total shielding tensor (ppm): 33.960 -7.567 -4.003 -7.077 34.199 5.078 -3.462 3.401 20.059 Diagonalized sT*s matrix: sDSO 168.768 56.201 236.933 iso= 153.967 sPSO -150.114 -29.434 -194.136 iso= -124.561 --------------- --------------- --------------- Total 18.653 26.767 42.798 iso= 29.406 -------------- Nucleus 133H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 179.279 -76.761 -33.606 -104.841 160.562 -61.296 -18.341 -44.436 181.931 Paramagnetic contribution to the shielding tensor (ppm): -140.399 69.558 34.533 98.656 -130.034 63.289 19.612 45.285 -166.113 Total shielding tensor (ppm): 38.880 -7.203 0.927 -6.185 30.528 1.993 1.271 0.849 15.818 Diagonalized sT*s matrix: sDSO 198.467 70.879 252.427 iso= 173.924 sPSO -182.929 -43.785 -209.832 iso= -145.515 --------------- --------------- --------------- Total 15.537 27.094 42.594 iso= 28.409 -------------- Nucleus 134H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.388 -131.462 -79.911 -3.464 104.697 -44.823 29.798 34.421 183.924 Paramagnetic contribution to the shielding tensor (ppm): -0.736 129.158 83.139 1.220 -87.471 33.670 -24.558 -45.042 -144.657 Total shielding tensor (ppm): 22.652 -2.305 3.228 -2.244 17.226 -11.153 5.241 -10.621 39.267 Diagonalized sT*s matrix: sDSO 101.949 40.557 169.502 iso= 104.003 sPSO -89.219 -18.909 -124.736 iso= -77.621 --------------- --------------- --------------- Total 12.730 21.648 44.766 iso= 26.382 -------------- Nucleus 135H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 224.597 0.215 21.315 -180.870 48.136 -88.138 -11.333 17.397 147.154 Paramagnetic contribution to the shielding tensor (ppm): -193.305 1.227 -7.111 182.441 -24.310 91.304 24.984 -16.227 -120.855 Total shielding tensor (ppm): 31.292 1.441 14.204 1.570 23.826 3.166 13.651 1.169 26.298 Diagonalized sT*s matrix: sDSO 167.060 79.879 172.948 iso= 139.962 sPSO -152.464 -56.334 -129.673 iso= -112.823 --------------- --------------- --------------- Total 14.596 23.545 43.275 iso= 27.139 -------------- Nucleus 136H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 72.861 -66.567 -54.429 -78.425 21.694 -81.992 93.944 94.406 191.907 Paramagnetic contribution to the shielding tensor (ppm): -36.774 64.429 62.123 75.849 0.600 75.174 -84.877 -99.914 -165.255 Total shielding tensor (ppm): 36.086 -2.138 7.694 -2.576 22.294 -6.818 9.067 -5.508 26.651 Diagonalized sT*s matrix: sDSO 118.019 21.102 147.340 iso= 95.487 sPSO -100.695 4.245 -104.980 iso= -67.143 --------------- --------------- --------------- Total 17.324 25.348 42.360 iso= 28.344 -------------- Nucleus 137H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 159.689 -3.630 27.848 -137.406 57.129 -156.377 9.913 32.050 190.359 Paramagnetic contribution to the shielding tensor (ppm): -138.764 6.147 -25.116 138.772 -28.324 161.900 -6.942 -27.139 -153.264 Total shielding tensor (ppm): 20.925 2.517 2.732 1.365 28.805 5.523 2.970 4.911 37.095 Diagonalized sT*s matrix: sDSO 170.569 124.145 112.463 iso= 135.726 sPSO -150.288 -97.818 -72.246 iso= -106.784 --------------- --------------- --------------- Total 20.281 26.327 40.217 iso= 28.942 -------------- Nucleus 138H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 69.047 -38.013 -23.964 -65.048 -0.440 -126.767 36.822 95.864 176.753 Paramagnetic contribution to the shielding tensor (ppm): -37.768 25.340 16.195 51.780 31.302 127.669 -43.274 -95.279 -154.996 Total shielding tensor (ppm): 31.279 -12.673 -7.769 -13.268 30.863 0.902 -6.452 0.585 21.757 Diagonalized sT*s matrix: sDSO 52.984 105.208 87.170 iso= 81.787 sPSO -38.230 -81.467 -41.766 iso= -53.821 --------------- --------------- --------------- Total 14.754 23.741 45.404 iso= 27.966 -------------- Nucleus 139H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 169.311 -37.716 -48.876 -71.565 133.169 -64.610 -25.530 -69.471 197.741 Paramagnetic contribution to the shielding tensor (ppm): -130.037 43.565 49.964 78.431 -102.854 65.297 25.875 72.337 -178.786 Total shielding tensor (ppm): 39.273 5.849 1.089 6.866 30.314 0.688 0.345 2.866 18.955 Diagonalized sT*s matrix: sDSO 214.284 176.025 109.912 iso= 166.740 sPSO -195.598 -148.827 -67.252 iso= -137.226 --------------- --------------- --------------- Total 18.686 27.197 42.660 iso= 29.514 -------------- Nucleus 140H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 160.851 -8.821 53.756 -140.148 75.976 -114.981 -9.665 -16.510 104.289 Paramagnetic contribution to the shielding tensor (ppm): -137.849 1.755 -60.962 131.046 -43.130 121.544 4.671 21.883 -72.315 Total shielding tensor (ppm): 23.002 -7.067 -7.206 -9.102 32.846 6.563 -4.994 5.373 31.974 Diagonalized sT*s matrix: sDSO 86.418 171.957 82.742 iso= 113.706 sPSO -68.494 -145.442 -39.358 iso= -84.431 --------------- --------------- --------------- Total 17.924 26.515 43.383 iso= 29.274 -------------- Nucleus 141H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 87.076 -125.277 -82.727 -2.729 140.073 -6.724 -31.055 -29.615 132.710 Paramagnetic contribution to the shielding tensor (ppm): -43.730 123.009 79.505 0.203 -118.114 10.058 28.432 34.236 -108.157 Total shielding tensor (ppm): 43.345 -2.268 -3.222 -2.527 21.959 3.334 -2.623 4.621 24.553 Diagonalized sT*s matrix: sDSO 154.687 80.170 125.002 iso= 119.953 sPSO -135.615 -53.581 -80.805 iso= -90.000 --------------- --------------- --------------- Total 19.072 26.588 44.197 iso= 29.952 -------------- Nucleus 142H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 143.538 59.230 -11.164 -135.678 -28.690 -46.766 -0.445 21.937 119.268 Paramagnetic contribution to the shielding tensor (ppm): -122.923 -63.785 13.690 132.072 69.721 51.383 1.994 -17.184 -91.684 Total shielding tensor (ppm): 20.615 -4.555 2.526 -3.606 41.031 4.617 1.549 4.754 27.584 Diagonalized sT*s matrix: sDSO 121.032 123.051 -9.967 iso= 78.039 sPSO -102.239 -95.610 52.964 iso= -48.295 --------------- --------------- --------------- Total 18.793 27.441 42.996 iso= 29.743 -------------- Nucleus 143H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 16.976 -116.221 -105.383 -10.558 105.170 -62.344 47.980 32.051 204.369 Paramagnetic contribution to the shielding tensor (ppm): 13.417 124.105 100.287 17.583 -79.414 54.667 -53.179 -39.238 -172.294 Total shielding tensor (ppm): 30.393 7.884 -5.097 7.025 25.757 -7.677 -5.199 -7.187 32.075 Diagonalized sT*s matrix: sDSO 144.582 72.709 109.225 iso= 108.838 sPSO -125.333 -46.623 -66.335 iso= -79.430 --------------- --------------- --------------- Total 19.249 26.086 42.890 iso= 29.408 -------------- Nucleus 144H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 66.889 -17.514 -32.151 -118.387 -20.764 -66.136 81.321 97.200 129.766 Paramagnetic contribution to the shielding tensor (ppm): -44.616 13.371 29.675 113.184 60.523 61.499 -85.189 -103.097 -104.420 Total shielding tensor (ppm): 22.273 -4.143 -2.476 -5.204 39.759 -4.636 -3.868 -5.897 25.346 Diagonalized sT*s matrix: sDSO 75.264 89.812 10.814 iso= 58.630 sPSO -57.129 -62.684 31.301 iso= -29.504 --------------- --------------- --------------- Total 18.135 27.128 42.115 iso= 29.126 -------------- Nucleus 145H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 16.112 -78.998 -51.327 -89.484 10.535 -58.520 121.988 105.595 139.081 Paramagnetic contribution to the shielding tensor (ppm): 11.173 79.819 49.619 89.118 15.986 47.688 -124.586 -116.770 -105.220 Total shielding tensor (ppm): 27.285 0.821 -1.707 -0.366 26.521 -10.832 -2.598 -11.175 33.861 Diagonalized sT*s matrix: sDSO 67.845 45.460 52.423 iso= 55.243 sPSO -49.384 -18.284 -10.393 iso= -26.020 --------------- --------------- --------------- Total 18.461 27.176 42.030 iso= 29.222 -------------- Nucleus 146H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 9.440 0.711 -1.683 64.595 94.164 50.282 -60.509 -79.041 -105.695 Paramagnetic contribution to the shielding tensor (ppm): 22.453 4.003 0.848 -59.686 -57.593 -52.747 60.003 75.891 131.882 Total shielding tensor (ppm): 31.893 4.714 -0.835 4.910 36.571 -2.465 -0.506 -3.150 26.187 Diagonalized sT*s matrix: sDSO -91.280 -14.365 103.554 iso= -0.697 sPSO 116.695 43.480 -63.432 iso= 32.247 --------------- --------------- --------------- Total 25.415 29.114 40.122 iso= 31.550 -------------- Nucleus 147H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 144.558 -16.520 40.616 -62.579 129.985 -56.165 -62.004 -121.333 94.619 Paramagnetic contribution to the shielding tensor (ppm): -120.288 14.154 -38.284 57.904 -89.581 55.695 66.010 122.942 -68.629 Total shielding tensor (ppm): 24.270 -2.366 2.332 -4.674 40.404 -0.470 4.006 1.609 25.990 Diagonalized sT*s matrix: sDSO 143.916 74.257 150.989 iso= 123.054 sPSO -122.594 -46.049 -109.856 iso= -92.833 --------------- --------------- --------------- Total 21.322 28.209 41.133 iso= 30.221 -------------- Nucleus 148H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -112.608 -18.142 2.409 117.662 50.478 104.465 -21.069 27.706 -125.991 Paramagnetic contribution to the shielding tensor (ppm): 138.343 19.589 -3.293 -116.328 -18.230 -97.120 18.135 -20.439 163.627 Total shielding tensor (ppm): 25.735 1.447 -0.884 1.334 32.247 7.345 -2.934 7.267 37.636 Diagonalized sT*s matrix: sDSO -145.116 -32.498 -10.508 iso= -62.707 sPSO 169.199 61.271 53.269 iso= 94.580 --------------- --------------- --------------- Total 24.084 28.773 42.762 iso= 31.873 -------------- Nucleus 149H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 71.763 15.156 -18.723 25.090 80.442 24.347 -44.997 -15.387 35.506 Paramagnetic contribution to the shielding tensor (ppm): -46.748 -13.895 15.235 -22.400 -46.395 -31.813 41.430 8.432 -4.788 Total shielding tensor (ppm): 25.015 1.260 -3.489 2.689 34.048 -7.466 -3.567 -6.954 30.718 Diagonalized sT*s matrix: sDSO 39.758 72.823 75.131 iso= 62.571 sPSO -16.759 -46.724 -34.448 iso= -32.644 --------------- --------------- --------------- Total 22.999 26.098 40.683 iso= 29.927 -------------- Nucleus 150H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -92.426 100.202 29.837 119.318 -18.647 85.585 -3.017 -9.335 -141.487 Paramagnetic contribution to the shielding tensor (ppm): 122.931 -91.697 -33.438 -110.551 50.759 -91.683 0.762 3.422 171.531 Total shielding tensor (ppm): 30.506 8.505 -3.600 8.768 32.112 -6.098 -2.256 -5.913 30.044 Diagonalized sT*s matrix: sDSO -144.581 -96.053 -11.925 iso= -84.187 sPSO 166.600 123.538 55.082 iso= 115.074 --------------- --------------- --------------- Total 22.019 27.485 43.157 iso= 30.887 -------------- Nucleus 151H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -40.471 100.743 104.281 65.144 -113.467 30.627 52.491 65.863 -132.579 Paramagnetic contribution to the shielding tensor (ppm): 70.399 -91.713 -100.091 -55.804 149.216 -27.906 -48.158 -62.281 158.707 Total shielding tensor (ppm): 29.928 9.031 4.190 9.339 35.749 2.721 4.333 3.583 26.127 Diagonalized sT*s matrix: sDSO -168.030 -147.761 29.274 iso= -95.506 sPSO 190.282 173.392 14.647 iso= 126.107 --------------- --------------- --------------- Total 22.252 25.631 43.922 iso= 30.601 -------------- Nucleus 152H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -77.591 20.754 33.281 21.198 -68.401 85.058 110.059 101.146 -69.846 Paramagnetic contribution to the shielding tensor (ppm): 107.645 -20.596 -27.955 -20.780 94.919 -78.180 -102.258 -94.892 108.071 Total shielding tensor (ppm): 30.054 0.159 5.326 0.418 26.518 6.877 7.801 6.254 38.224 Diagonalized sT*s matrix: sDSO -156.359 -96.601 37.122 iso= -71.946 sPSO 178.877 124.969 6.788 iso= 103.545 --------------- --------------- --------------- Total 22.518 28.368 43.910 iso= 31.599 -------------- Nucleus 153H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 158.499 12.747 10.985 -33.823 104.353 -35.565 -110.089 -94.174 96.922 Paramagnetic contribution to the shielding tensor (ppm): -131.483 -13.274 -13.572 32.981 -76.151 35.004 109.788 92.976 -68.714 Total shielding tensor (ppm): 27.016 -0.527 -2.586 -0.842 28.202 -0.562 -0.302 -1.198 28.207 Diagonalized sT*s matrix: sDSO 60.802 120.338 178.635 iso= 119.925 sPSO -35.189 -91.854 -149.306 iso= -92.116 --------------- --------------- --------------- Total 25.613 28.484 29.329 iso= 27.809 -------------- Nucleus 154H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 158.140 -18.997 -27.546 -4.484 139.999 -32.685 -119.652 -123.322 151.864 Paramagnetic contribution to the shielding tensor (ppm): -132.334 19.029 25.792 3.626 -112.388 33.842 119.640 122.644 -122.920 Total shielding tensor (ppm): 25.806 0.032 -1.754 -0.858 27.611 1.158 -0.012 -0.678 28.944 Diagonalized sT*s matrix: sDSO 115.818 173.125 161.059 iso= 150.001 sPSO -90.299 -145.529 -131.815 iso= -122.547 --------------- --------------- --------------- Total 25.519 27.596 29.245 iso= 27.453 -------------- Nucleus 155H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 143.798 105.921 49.618 -91.172 -79.507 3.579 -10.093 10.860 -43.577 Paramagnetic contribution to the shielding tensor (ppm): -113.380 -107.175 -49.126 90.838 104.920 -3.745 13.228 -10.632 72.188 Total shielding tensor (ppm): 30.419 -1.254 0.492 -0.334 25.413 -0.166 3.135 0.229 28.611 Diagonalized sT*s matrix: sDSO -70.504 -18.773 109.991 iso= 6.905 sPSO 95.760 46.350 -78.381 iso= 21.243 --------------- --------------- --------------- Total 25.256 27.577 31.610 iso= 28.148 -------------- Nucleus 156H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -22.269 -128.510 -22.174 53.032 185.438 23.027 -17.548 -59.239 34.034 Paramagnetic contribution to the shielding tensor (ppm): 49.176 129.014 22.094 -52.452 -157.895 -23.381 17.897 56.938 -6.740 Total shielding tensor (ppm): 26.906 0.504 -0.080 0.581 27.543 -0.353 0.349 -2.301 27.294 Diagonalized sT*s matrix: sDSO 100.481 -35.091 131.813 iso= 65.734 sPSO -74.610 62.159 -103.009 iso= -38.487 --------------- --------------- --------------- Total 25.871 27.069 28.804 iso= 27.248 -------------- Nucleus 157H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 79.730 42.907 64.176 -71.806 -77.010 -11.210 53.552 100.108 -16.299 Paramagnetic contribution to the shielding tensor (ppm): -50.469 -42.893 -63.918 72.941 102.588 11.622 -51.257 -98.663 43.775 Total shielding tensor (ppm): 29.261 0.015 0.258 1.136 25.578 0.412 2.295 1.445 27.476 Diagonalized sT*s matrix: sDSO -98.335 -18.186 102.942 iso= -4.526 sPSO 123.534 45.179 -72.819 iso= 31.965 --------------- --------------- --------------- Total 25.199 26.994 30.123 iso= 27.438 -------------- Nucleus 158H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -43.205 -107.359 -25.509 20.702 62.259 29.803 58.507 91.605 41.268 Paramagnetic contribution to the shielding tensor (ppm): 72.998 104.885 25.819 -21.660 -35.518 -28.559 -57.233 -93.016 -13.276 Total shielding tensor (ppm): 29.794 -2.474 0.310 -0.958 26.740 1.244 1.274 -1.411 27.993 Diagonalized sT*s matrix: sDSO -6.758 62.171 4.909 iso= 20.107 sPSO 32.698 -34.353 25.860 iso= 8.068 --------------- --------------- --------------- Total 25.940 27.818 30.769 iso= 28.176 -------------- Nucleus 159H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -49.861 -54.017 -17.921 17.430 -18.390 30.735 93.462 142.544 44.163 Paramagnetic contribution to the shielding tensor (ppm): 77.085 54.183 17.904 -15.173 46.331 -28.356 -92.558 -141.197 -17.354 Total shielding tensor (ppm): 27.224 0.166 -0.017 2.257 27.940 2.380 0.903 1.348 26.808 Diagonalized sT*s matrix: sDSO -50.806 -36.268 62.984 iso= -8.030 sPSO 76.144 63.003 -33.085 iso= 35.354 --------------- --------------- --------------- Total 25.339 26.735 29.899 iso= 27.324 -------------- Nucleus 160H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 166.647 -41.373 -39.727 -63.631 111.534 -27.825 -24.411 -17.362 154.904 Paramagnetic contribution to the shielding tensor (ppm): -136.910 41.400 42.645 63.928 -88.571 29.010 26.249 17.953 -125.859 Total shielding tensor (ppm): 29.737 0.027 2.918 0.297 22.963 1.185 1.838 0.592 29.045 Diagonalized sT*s matrix: sDSO 115.974 195.697 121.415 iso= 144.362 sPSO -93.143 -168.632 -89.566 iso= -117.114 --------------- --------------- --------------- Total 22.831 27.065 31.849 iso= 27.248 -------------- Nucleus 161H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 169.540 -39.676 12.121 -83.916 90.702 -32.762 -47.171 15.844 92.506 Paramagnetic contribution to the shielding tensor (ppm): -143.759 40.434 -9.649 84.272 -65.993 37.515 48.291 -11.540 -63.374 Total shielding tensor (ppm): 25.781 0.757 2.472 0.356 24.709 4.753 1.120 4.305 29.132 Diagonalized sT*s matrix: sDSO 89.032 196.604 67.112 iso= 117.582 sPSO -67.214 -171.256 -34.656 iso= -91.042 --------------- --------------- --------------- Total 21.818 25.348 32.456 iso= 26.541 -------------- Nucleus 162H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 79.041 -39.070 -33.673 -19.292 107.366 -9.885 2.142 -15.867 93.962 Paramagnetic contribution to the shielding tensor (ppm): -51.502 34.652 31.353 16.317 -82.400 11.079 -4.790 18.072 -66.246 Total shielding tensor (ppm): 27.539 -4.418 -2.319 -2.975 24.965 1.193 -2.648 2.205 27.716 Diagonalized sT*s matrix: sDSO 69.088 96.774 114.507 iso= 93.456 sPSO -46.749 -71.080 -82.319 iso= -66.716 --------------- --------------- --------------- Total 22.339 25.693 32.188 iso= 26.740 -------------- Nucleus 163H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 162.974 28.874 63.544 -117.867 20.669 -95.405 -6.442 6.391 70.680 Paramagnetic contribution to the shielding tensor (ppm): -137.321 -30.895 -63.220 114.584 7.848 100.154 7.041 -2.212 -43.234 Total shielding tensor (ppm): 25.653 -2.022 0.324 -3.284 28.516 4.749 0.599 4.180 27.446 Diagonalized sT*s matrix: sDSO 61.673 177.548 15.102 iso= 84.774 sPSO -39.548 -150.950 17.791 iso= -57.569 --------------- --------------- --------------- Total 22.125 26.598 32.892 iso= 27.205 -------------- Nucleus 164H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 49.137 -16.026 -39.292 -26.298 78.003 -12.612 37.738 7.013 118.564 Paramagnetic contribution to the shielding tensor (ppm): -24.688 14.757 38.518 25.795 -53.371 10.680 -38.738 -7.404 -87.276 Total shielding tensor (ppm): 24.449 -1.269 -0.774 -0.502 24.632 -1.932 -0.999 -0.391 31.288 Diagonalized sT*s matrix: sDSO 42.875 85.525 117.304 iso= 81.901 sPSO -19.487 -60.104 -85.745 iso= -55.112 --------------- --------------- --------------- Total 23.388 25.422 31.559 iso= 26.790 -------------- Nucleus 165H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 83.654 70.874 20.476 -15.556 -33.273 -103.678 -2.909 21.692 132.506 Paramagnetic contribution to the shielding tensor (ppm): -57.776 -74.488 -19.021 10.668 62.942 104.005 3.785 -20.530 -106.449 Total shielding tensor (ppm): 25.878 -3.613 1.454 -4.889 29.669 0.327 0.876 1.161 26.058 Diagonalized sT*s matrix: sDSO 92.125 112.868 -22.105 iso= 60.963 sPSO -69.554 -86.261 54.532 iso= -33.761 --------------- --------------- --------------- Total 22.572 26.606 32.427 iso= 27.202 -------------- Nucleus 166H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 10.793 3.985 -25.364 11.527 -0.540 7.077 44.034 70.245 78.590 Paramagnetic contribution to the shielding tensor (ppm): 13.878 -6.360 27.180 -14.219 25.301 -8.191 -41.483 -70.035 -46.984 Total shielding tensor (ppm): 24.671 -2.375 1.816 -2.692 24.761 -1.114 2.551 0.209 31.606 Diagonalized sT*s matrix: sDSO 5.213 19.585 64.045 iso= 29.614 sPSO 16.799 7.024 -31.627 iso= -2.602 --------------- --------------- --------------- Total 22.012 26.608 32.418 iso= 27.013 -------------- Nucleus 167H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 154.897 -30.038 -12.664 -37.959 166.239 -47.035 -96.603 -129.504 158.656 Paramagnetic contribution to the shielding tensor (ppm): -129.335 29.834 15.348 37.718 -141.263 47.518 97.563 131.221 -130.953 Total shielding tensor (ppm): 25.561 -0.204 2.684 -0.241 24.976 0.483 0.960 1.717 27.703 Diagonalized sT*s matrix: sDSO 218.124 186.098 75.570 iso= 159.931 sPSO -194.205 -160.706 -46.640 iso= -133.851 --------------- --------------- --------------- Total 23.919 25.392 28.930 iso= 26.080 -------------- Nucleus 168H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 149.974 46.688 22.144 -59.693 29.103 -0.537 -75.201 -50.117 7.559 Paramagnetic contribution to the shielding tensor (ppm): -123.878 -49.499 -22.102 57.191 -3.706 1.654 73.390 50.452 20.106 Total shielding tensor (ppm): 26.096 -2.811 0.042 -2.502 25.397 1.117 -1.810 0.335 27.664 Diagonalized sT*s matrix: sDSO 73.670 36.794 76.172 iso= 62.212 sPSO -50.601 -9.954 -46.923 iso= -35.826 --------------- --------------- --------------- Total 23.068 26.840 29.250 iso= 26.386 -------------- Nucleus 169H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 90.423 -34.339 20.110 -14.859 107.745 -7.282 0.359 -12.326 48.478 Paramagnetic contribution to the shielding tensor (ppm): -65.168 31.905 -18.734 13.090 -81.926 8.844 0.031 12.247 -19.128 Total shielding tensor (ppm): 25.255 -2.433 1.376 -1.769 25.819 1.562 0.391 -0.079 29.350 Diagonalized sT*s matrix: sDSO 72.320 124.165 50.161 iso= 82.215 sPSO -49.117 -96.509 -20.596 iso= -55.407 --------------- --------------- --------------- Total 23.203 27.657 29.564 iso= 26.808 -------------- Nucleus 170H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 122.661 -7.536 33.203 -28.950 67.655 -1.617 -36.573 19.186 19.535 Paramagnetic contribution to the shielding tensor (ppm): -96.339 5.862 -31.576 26.964 -42.012 5.178 39.358 -18.109 8.706 Total shielding tensor (ppm): 26.322 -1.674 1.627 -1.987 25.643 3.562 2.786 1.077 28.241 Diagonalized sT*s matrix: sDSO 56.287 116.008 37.557 iso= 69.951 sPSO -33.906 -88.179 -7.561 iso= -43.215 --------------- --------------- --------------- Total 22.381 27.829 29.997 iso= 26.735 -------------- Nucleus 171H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.064 -74.216 -11.260 40.786 152.127 -0.934 -66.202 -90.654 66.508 Paramagnetic contribution to the shielding tensor (ppm): -17.883 73.132 11.832 -42.000 -127.901 -1.857 66.035 89.683 -38.633 Total shielding tensor (ppm): 26.181 -1.084 0.572 -1.214 24.226 -2.790 -0.167 -0.971 27.875 Diagonalized sT*s matrix: sDSO 89.371 74.997 98.331 iso= 87.566 sPSO -66.259 -48.658 -69.499 iso= -61.472 --------------- --------------- --------------- Total 23.111 26.338 28.832 iso= 26.094 -------------- Nucleus 172H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 118.235 98.329 74.309 -57.457 -51.080 -5.703 -11.150 -6.136 -40.821 Paramagnetic contribution to the shielding tensor (ppm): -89.575 -98.256 -71.421 57.707 74.799 8.599 12.436 9.440 65.263 Total shielding tensor (ppm): 28.660 0.073 2.887 0.249 23.719 2.896 1.286 3.304 24.442 Diagonalized sT*s matrix: sDSO -37.694 -38.693 102.722 iso= 8.778 sPSO 58.441 64.892 -72.846 iso= 16.829 --------------- --------------- --------------- Total 20.747 26.199 29.876 iso= 25.607 -------------- Nucleus 173H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 115.903 -24.811 -2.303 -12.447 107.850 24.740 -36.095 -20.179 24.188 Paramagnetic contribution to the shielding tensor (ppm): -90.796 21.494 3.675 10.583 -80.326 -22.689 38.550 19.881 3.475 Total shielding tensor (ppm): 25.107 -3.316 1.372 -1.863 27.523 2.051 2.455 -0.297 27.662 Diagonalized sT*s matrix: sDSO 97.413 38.358 112.169 iso= 82.647 sPSO -74.817 -9.931 -82.900 iso= -55.883 --------------- --------------- --------------- Total 22.597 28.427 29.269 iso= 26.764 -------------- Nucleus 174H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 150.156 25.056 61.368 -62.671 39.016 -39.669 -37.532 1.418 16.812 Paramagnetic contribution to the shielding tensor (ppm): -121.967 -27.688 -61.519 59.536 -15.755 40.187 40.365 -1.327 10.505 Total shielding tensor (ppm): 28.190 -2.632 -0.152 -3.135 23.260 0.518 2.833 0.091 27.317 Diagonalized sT*s matrix: sDSO 47.996 15.317 142.671 iso= 68.661 sPSO -26.194 11.671 -112.695 iso= -42.406 --------------- --------------- --------------- Total 21.802 26.988 29.977 iso= 26.256 -------------- Nucleus 175H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -72.423 -140.557 -62.119 34.078 134.176 30.719 66.934 11.564 60.313 Paramagnetic contribution to the shielding tensor (ppm): 98.976 139.536 62.878 -35.788 -110.245 -29.632 -67.124 -9.405 -33.804 Total shielding tensor (ppm): 26.553 -1.021 0.760 -1.711 23.931 1.087 -0.189 2.159 26.509 Diagonalized sT*s matrix: sDSO 55.150 -17.051 83.967 iso= 40.689 sPSO -32.478 43.866 -56.461 iso= -15.025 --------------- --------------- --------------- Total 22.672 26.815 27.506 iso= 25.664 -------------- Nucleus 176H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -48.081 43.722 30.855 -32.295 -97.342 -1.384 137.291 112.938 26.067 Paramagnetic contribution to the shielding tensor (ppm): 74.243 -43.342 -27.932 31.932 122.512 2.285 -136.116 -111.814 0.636 Total shielding tensor (ppm): 26.162 0.381 2.923 -0.363 25.170 0.902 1.175 1.125 26.703 Diagonalized sT*s matrix: sDSO -126.965 -83.595 91.204 iso= -39.785 sPSO 150.926 108.997 -62.533 iso= 65.797 --------------- --------------- --------------- Total 23.961 25.402 28.671 iso= 26.012 -------------- Nucleus 177H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -114.597 -57.176 -10.879 20.129 -41.056 60.992 123.426 168.979 -12.240 Paramagnetic contribution to the shielding tensor (ppm): 140.894 56.451 11.951 -21.918 65.833 -59.916 -123.636 -166.409 40.242 Total shielding tensor (ppm): 26.296 -0.725 1.072 -1.789 24.777 1.076 -0.210 2.570 28.002 Diagonalized sT*s matrix: sDSO -150.600 -83.175 65.882 iso= -55.964 sPSO 173.959 110.061 -37.052 iso= 82.323 --------------- --------------- --------------- Total 23.359 26.886 28.830 iso= 26.358 -------------- Nucleus 178H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.174 -7.240 -33.507 34.412 58.015 47.246 -7.877 29.660 38.537 Paramagnetic contribution to the shielding tensor (ppm): 7.013 5.743 34.568 -35.046 -32.799 -47.008 10.267 -29.985 -10.963 Total shielding tensor (ppm): 28.186 -1.498 1.061 -0.635 25.216 0.238 2.390 -0.325 27.574 Diagonalized sT*s matrix: sDSO 48.929 72.316 -3.520 iso= 39.242 sPSO -24.169 -45.892 33.312 iso= -12.250 --------------- --------------- --------------- Total 24.760 26.425 29.792 iso= 26.992 -------------- Nucleus 179H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 68.129 39.063 34.379 -10.812 41.533 -4.967 10.714 -6.849 26.593 Paramagnetic contribution to the shielding tensor (ppm): -38.800 -41.520 -33.434 9.108 -18.946 5.942 -9.513 8.012 2.795 Total shielding tensor (ppm): 29.329 -2.456 0.945 -1.704 22.587 0.975 1.201 1.163 29.388 Diagonalized sT*s matrix: sDSO 50.687 13.988 71.579 iso= 45.418 sPSO -28.921 15.035 -41.065 iso= -18.317 --------------- --------------- --------------- Total 21.766 29.023 30.514 iso= 27.101 -------------- Nucleus 180H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -33.883 57.288 -36.356 43.689 18.560 43.934 41.344 0.496 57.711 Paramagnetic contribution to the shielding tensor (ppm): 56.150 -59.737 34.289 -45.181 3.001 -40.121 -40.098 5.039 -28.485 Total shielding tensor (ppm): 22.267 -2.450 -2.066 -1.492 21.561 3.813 1.246 5.535 29.226 Diagonalized sT*s matrix: sDSO 34.615 -53.827 61.599 iso= 14.129 sPSO -15.985 76.666 -30.015 iso= 10.222 --------------- --------------- --------------- Total 18.630 22.839 31.584 iso= 24.351 -------------- Nucleus 181H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 149.147 -39.950 -53.263 -33.406 145.010 -11.677 -76.393 -100.733 152.177 Paramagnetic contribution to the shielding tensor (ppm): -124.804 40.607 55.434 33.837 -115.616 9.625 80.389 100.968 -123.900 Total shielding tensor (ppm): 24.343 0.657 2.171 0.431 29.394 -2.051 3.996 0.235 28.277 Diagonalized sT*s matrix: sDSO 205.873 66.842 173.617 iso= 148.778 sPSO -183.341 -37.678 -143.300 iso= -121.440 --------------- --------------- --------------- Total 22.532 29.164 30.317 iso= 27.338 -------------- Nucleus 182H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 136.067 14.869 -1.734 -17.839 98.145 -14.665 -117.157 -89.566 82.375 Paramagnetic contribution to the shielding tensor (ppm): -113.664 -17.930 1.600 14.958 -68.820 12.649 116.547 90.231 -52.203 Total shielding tensor (ppm): 22.403 -3.061 -0.134 -2.881 29.325 -2.016 -0.611 0.664 30.172 Diagonalized sT*s matrix: sDSO 121.297 69.866 125.424 iso= 105.529 sPSO -100.033 -40.062 -94.592 iso= -78.229 --------------- --------------- --------------- Total 21.264 29.803 30.832 iso= 27.300 -------------- Nucleus 183H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 8.911 -80.857 -28.921 36.481 114.886 38.860 -32.024 -9.835 -2.001 Paramagnetic contribution to the shielding tensor (ppm): 20.501 81.385 30.923 -37.150 -86.124 -39.481 35.247 9.560 26.656 Total shielding tensor (ppm): 29.412 0.528 2.002 -0.669 28.762 -0.620 3.223 -0.275 24.655 Diagonalized sT*s matrix: sDSO 25.297 106.143 -9.644 iso= 40.599 sPSO -1.823 -77.387 40.243 iso= -12.989 --------------- --------------- --------------- Total 23.474 28.757 30.599 iso= 27.610 -------------- Nucleus 184H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 194.069 106.171 50.158 -82.918 -48.604 -19.686 -113.413 -37.134 -13.316 Paramagnetic contribution to the shielding tensor (ppm): -164.867 -109.013 -50.633 81.644 75.877 18.085 111.918 35.774 40.995 Total shielding tensor (ppm): 29.202 -2.842 -0.476 -1.274 27.273 -1.600 -1.494 -1.360 27.679 Diagonalized sT*s matrix: sDSO -16.352 36.186 112.315 iso= 44.050 sPSO 41.201 -7.392 -81.804 iso= -15.998 --------------- --------------- --------------- Total 24.849 28.795 30.511 iso= 28.051 -------------- Nucleus 185H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -69.570 -49.420 -54.085 42.536 30.772 28.490 37.356 81.189 62.820 Paramagnetic contribution to the shielding tensor (ppm): 98.648 50.499 53.426 -43.562 -5.164 -24.805 -38.979 -78.090 -35.463 Total shielding tensor (ppm): 29.079 1.079 -0.659 -1.026 25.608 3.686 -1.623 3.099 27.357 Diagonalized sT*s matrix: sDSO -11.856 -23.581 59.460 iso= 8.008 sPSO 34.750 52.185 -28.914 iso= 19.340 --------------- --------------- --------------- Total 22.895 28.604 30.545 iso= 27.348 -------------- Nucleus 186H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 80.819 72.130 93.342 -89.443 -88.226 -51.630 60.956 57.086 -5.410 Paramagnetic contribution to the shielding tensor (ppm): -50.365 -72.814 -92.215 90.102 112.244 49.588 -61.284 -60.195 32.981 Total shielding tensor (ppm): 30.455 -0.684 1.127 0.660 24.018 -2.042 -0.327 -3.109 27.571 Diagonalized sT*s matrix: sDSO -68.281 -53.597 109.061 iso= -4.272 sPSO 90.943 82.440 -78.523 iso= 31.620 --------------- --------------- --------------- Total 22.662 28.843 30.538 iso= 27.348 -------------- Nucleus 187H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -88.715 23.740 24.219 0.140 -81.768 8.695 126.838 132.485 27.388 Paramagnetic contribution to the shielding tensor (ppm): 116.589 -20.585 -24.521 1.780 106.602 -6.042 -128.029 -131.451 2.091 Total shielding tensor (ppm): 27.874 3.155 -0.302 1.920 24.834 2.653 -1.191 1.035 29.479 Diagonalized sT*s matrix: sDSO -97.416 -120.456 74.777 iso= -47.698 sPSO 120.229 149.693 -44.640 iso= 75.094 --------------- --------------- --------------- Total 22.813 29.237 30.137 iso= 27.396 -------------- Nucleus 188H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.823 21.137 30.409 43.444 87.160 22.801 -57.534 -49.851 -20.289 Paramagnetic contribution to the shielding tensor (ppm): -14.935 -21.225 -30.556 -43.582 -62.225 -21.920 56.785 52.649 50.052 Total shielding tensor (ppm): 25.888 -0.088 -0.147 -0.138 24.936 0.882 -0.749 2.798 29.763 Diagonalized sT*s matrix: sDSO 82.152 41.208 -15.665 iso= 35.898 sPSO -57.836 -15.365 46.094 iso= -9.036 --------------- --------------- --------------- Total 24.316 25.843 30.429 iso= 26.863 -------------- Nucleus 189H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 45.637 38.538 33.941 47.405 64.551 14.127 -53.578 -54.186 -36.792 Paramagnetic contribution to the shielding tensor (ppm): -15.634 -39.619 -32.495 -48.985 -39.414 -14.440 56.156 53.991 63.600 Total shielding tensor (ppm): 30.003 -1.082 1.445 -1.580 25.137 -0.312 2.578 -0.195 26.809 Diagonalized sT*s matrix: sDSO 91.551 -31.631 13.477 iso= 24.465 sPSO -66.801 57.576 17.778 iso= 2.851 --------------- --------------- --------------- Total 24.749 25.944 31.254 iso= 27.316 -------------- Nucleus 190H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 52.349 33.116 46.730 41.699 54.321 -9.034 -47.205 -31.329 -9.468 Paramagnetic contribution to the shielding tensor (ppm): -24.627 -35.595 -47.347 -43.644 -28.445 9.029 44.286 32.618 37.712 Total shielding tensor (ppm): 27.722 -2.480 -0.617 -1.945 25.876 -0.005 -2.919 1.289 28.244 Diagonalized sT*s matrix: sDSO 82.968 14.327 -0.093 iso= 32.401 sPSO -58.628 12.557 30.711 iso= -5.120 --------------- --------------- --------------- Total 24.340 26.883 30.618 iso= 27.281 -------------- Nucleus 191H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.972 37.831 38.558 70.274 46.269 14.510 -42.784 -21.670 -30.145 Paramagnetic contribution to the shielding tensor (ppm): -5.413 -37.105 -36.599 -68.427 -19.435 -13.503 45.180 24.042 61.873 Total shielding tensor (ppm): 24.559 0.726 1.958 1.847 26.834 1.007 2.397 2.372 31.728 Diagonalized sT*s matrix: sDSO -0.394 57.242 -10.752 iso= 15.365 sPSO 24.113 -30.818 43.729 iso= 12.342 --------------- --------------- --------------- Total 23.720 26.424 32.977 iso= 27.707 -------------- Nucleus 192H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 12.303 2.126 -3.806 62.135 65.300 43.097 -45.245 2.415 6.176 Paramagnetic contribution to the shielding tensor (ppm): 13.345 0.081 6.260 -61.479 -38.122 -45.974 47.125 -3.124 21.335 Total shielding tensor (ppm): 25.647 2.208 2.454 0.656 27.178 -2.877 1.880 -0.708 27.512 Diagonalized sT*s matrix: sDSO 30.044 73.057 -19.322 iso= 27.926 sPSO -6.997 -45.110 48.666 iso= -1.147 --------------- --------------- --------------- Total 23.046 27.947 29.344 iso= 26.779 -------------- Nucleus 193H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 71.628 14.105 -14.991 49.926 60.574 52.865 -100.722 -2.392 -17.927 Paramagnetic contribution to the shielding tensor (ppm): -44.344 -14.412 13.117 -52.977 -29.836 -51.007 99.226 2.624 41.489 Total shielding tensor (ppm): 27.284 -0.307 -1.874 -3.051 30.738 1.858 -1.496 0.232 23.561 Diagonalized sT*s matrix: sDSO -48.379 107.795 54.859 iso= 38.092 sPSO 71.272 -80.845 -23.119 iso= -10.897 --------------- --------------- --------------- Total 22.893 26.951 31.740 iso= 27.195 -------------- Nucleus 194H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 69.918 105.029 67.600 31.676 -12.139 28.796 -49.925 -38.874 -84.250 Paramagnetic contribution to the shielding tensor (ppm): -40.438 -104.737 -63.758 -33.569 39.732 -30.818 53.119 36.857 109.950 Total shielding tensor (ppm): 29.480 0.293 3.842 -1.894 27.593 -2.022 3.195 -2.017 25.700 Diagonalized sT*s matrix: sDSO -74.675 58.679 -10.475 iso= -8.824 sPSO 97.844 -31.324 42.724 iso= 36.415 --------------- --------------- --------------- Total 23.168 27.356 32.249 iso= 27.591 -------------- Nucleus 195H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 67.104 91.487 70.853 42.889 -10.919 26.033 -75.014 -41.521 -99.177 Paramagnetic contribution to the shielding tensor (ppm): -39.316 -93.430 -72.650 -44.810 36.135 -25.376 75.909 41.769 125.699 Total shielding tensor (ppm): 27.788 -1.943 -1.797 -1.922 25.215 0.657 0.896 0.248 26.522 Diagonalized sT*s matrix: sDSO 60.413 -88.440 -14.966 iso= -14.331 sPSO -36.248 114.826 43.940 iso= 40.839 --------------- --------------- --------------- Total 24.166 26.385 28.974 iso= 26.508 -------------- Nucleus 196H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -137.990 -40.497 -49.047 95.467 16.162 67.003 54.759 100.366 16.440 Paramagnetic contribution to the shielding tensor (ppm): 163.701 39.864 46.388 -94.677 11.479 -67.981 -56.716 -99.146 13.293 Total shielding tensor (ppm): 25.711 -0.632 -2.658 0.790 27.641 -0.978 -1.957 1.220 29.733 Diagonalized sT*s matrix: sDSO -115.106 14.965 -5.247 iso= -35.129 sPSO 139.762 12.681 36.030 iso= 62.825 --------------- --------------- --------------- Total 24.656 27.646 30.783 iso= 27.695 -------------- Nucleus 197H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -99.206 -20.971 -39.207 75.473 13.924 90.631 68.593 81.074 -19.416 Paramagnetic contribution to the shielding tensor (ppm): 124.785 22.078 41.289 -75.901 14.765 -96.547 -64.762 -86.598 46.565 Total shielding tensor (ppm): 25.580 1.108 2.082 -0.428 28.689 -5.916 3.831 -5.524 27.148 Diagonalized sT*s matrix: sDSO 13.238 -25.334 -92.601 iso= -34.899 sPSO 7.587 51.881 126.647 iso= 62.038 --------------- --------------- --------------- Total 20.825 26.547 34.046 iso= 27.139 -------------- Nucleus 198H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 13.592 78.783 54.427 73.947 -6.640 58.890 -30.161 -14.799 -80.851 Paramagnetic contribution to the shielding tensor (ppm): 13.268 -79.390 -50.930 -75.237 30.851 -58.780 32.985 14.905 108.887 Total shielding tensor (ppm): 26.859 -0.607 3.497 -1.290 24.211 0.110 2.824 0.106 28.037 Diagonalized sT*s matrix: sDSO 32.007 -65.958 -39.947 iso= -24.633 sPSO -8.603 90.955 70.653 iso= 51.002 --------------- --------------- --------------- Total 23.404 24.997 30.706 iso= 26.369 -------------- Nucleus 199H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -2.198 62.122 3.514 69.737 -2.382 85.550 -18.216 15.525 -56.187 Paramagnetic contribution to the shielding tensor (ppm): 31.227 -64.705 -5.162 -70.600 31.349 -85.635 18.419 -16.725 80.485 Total shielding tensor (ppm): 29.029 -2.583 -1.648 -0.863 28.967 -0.085 0.203 -1.200 24.298 Diagonalized sT*s matrix: sDSO -32.142 37.069 -65.693 iso= -20.256 sPSO 56.157 -9.508 96.411 iso= 47.687 --------------- --------------- --------------- Total 24.015 27.560 30.718 iso= 27.431 -------------- Nucleus 200H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -48.160 107.438 17.270 105.052 1.555 59.507 -9.277 -40.527 -31.843 Paramagnetic contribution to the shielding tensor (ppm): 74.136 -107.258 -16.354 -106.733 26.345 -57.067 8.256 43.331 60.727 Total shielding tensor (ppm): 25.976 0.180 0.916 -1.681 27.899 2.440 -1.021 2.804 28.884 Diagonalized sT*s matrix: sDSO 53.165 -104.711 -26.903 iso= -26.149 sPSO -27.891 131.086 58.013 iso= 53.736 --------------- --------------- --------------- Total 25.274 26.375 31.110 iso= 27.587 -------------- Nucleus 201H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -74.736 74.247 19.684 104.134 11.012 57.729 14.447 -21.740 -47.182 Paramagnetic contribution to the shielding tensor (ppm): 100.160 -74.932 -15.050 -103.917 15.453 -59.649 -10.348 18.163 77.243 Total shielding tensor (ppm): 25.424 -0.686 4.634 0.216 26.465 -1.921 4.099 -3.577 30.061 Diagonalized sT*s matrix: sDSO -109.701 70.011 -71.216 iso= -36.969 sPSO 132.077 -44.003 104.781 iso= 64.285 --------------- --------------- --------------- Total 22.376 26.009 33.565 iso= 27.317 -------------- Nucleus 202H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 2.222 -3.367 -11.231 87.343 85.011 46.376 -89.289 -35.909 -41.800 Paramagnetic contribution to the shielding tensor (ppm): 23.741 3.246 11.850 -86.126 -56.017 -48.791 89.447 33.345 72.510 Total shielding tensor (ppm): 25.963 -0.121 0.620 1.217 28.994 -2.414 0.158 -2.564 30.710 Diagonalized sT*s matrix: sDSO 5.329 42.562 -2.459 iso= 15.144 sPSO 20.342 -15.051 34.943 iso= 13.411 --------------- --------------- --------------- Total 25.672 27.511 32.485 iso= 28.556 -------------- Nucleus 203H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 0.452 4.026 -12.583 80.223 90.845 39.865 -111.335 -62.871 -12.460 Paramagnetic contribution to the shielding tensor (ppm): 21.638 -5.776 11.507 -82.222 -61.866 -41.391 110.400 60.681 42.538 Total shielding tensor (ppm): 22.090 -1.750 -1.076 -1.999 28.980 -1.527 -0.935 -2.189 30.079 Diagonalized sT*s matrix: sDSO 8.084 38.510 32.243 iso= 26.279 sPSO 13.285 -10.210 -0.764 iso= 0.770 --------------- --------------- --------------- Total 21.369 28.301 31.479 iso= 27.050 -------------- Nucleus 204H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.506 18.982 17.473 55.778 78.173 30.767 -54.207 -46.995 -43.897 Paramagnetic contribution to the shielding tensor (ppm): -8.527 -18.663 -16.566 -55.056 -49.093 -32.915 54.136 43.059 75.576 Total shielding tensor (ppm): 23.980 0.320 0.907 0.722 29.080 -2.148 -0.071 -3.936 31.678 Diagonalized sT*s matrix: sDSO 24.257 40.070 2.455 iso= 22.261 sPSO -0.414 -12.860 31.230 iso= 5.985 --------------- --------------- --------------- Total 23.843 27.210 33.685 iso= 28.246 -------------- Nucleus 205H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 58.762 19.229 23.561 42.642 81.209 -7.623 -75.464 -88.590 12.190 Paramagnetic contribution to the shielding tensor (ppm): -31.463 -21.969 -25.766 -46.625 -55.936 5.829 73.174 85.340 16.578 Total shielding tensor (ppm): 27.299 -2.741 -2.205 -3.983 25.273 -1.794 -2.290 -3.250 28.768 Diagonalized sT*s matrix: sDSO 45.537 48.704 57.920 iso= 50.720 sPSO -24.271 -19.029 -27.521 iso= -23.607 --------------- --------------- --------------- Total 21.266 29.675 30.399 iso= 27.113 -------------- Nucleus 206H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -92.526 -20.841 -7.429 110.757 55.392 80.631 -4.821 23.197 -70.685 Paramagnetic contribution to the shielding tensor (ppm): 120.242 21.327 11.635 -107.154 -27.577 -81.390 9.211 -25.430 98.571 Total shielding tensor (ppm): 27.716 0.486 4.206 3.602 27.814 -0.760 4.389 -2.232 27.886 Diagonalized sT*s matrix: sDSO -48.647 18.103 -77.276 iso= -35.940 sPSO 70.999 10.829 109.408 iso= 63.745 --------------- --------------- --------------- Total 22.352 28.931 32.132 iso= 27.805 -------------- Nucleus 207H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -87.248 -13.614 -31.979 76.875 52.496 64.995 20.207 23.510 -16.532 Paramagnetic contribution to the shielding tensor (ppm): 112.778 15.442 31.723 -76.230 -22.293 -63.267 -21.254 -21.932 43.244 Total shielding tensor (ppm): 25.530 1.828 -0.256 0.645 30.203 1.727 -1.047 1.579 26.713 Diagonalized sT*s matrix: sDSO -89.851 -38.859 77.426 iso= -17.095 sPSO 114.465 65.674 -46.409 iso= 44.577 --------------- --------------- --------------- Total 24.614 26.814 31.017 iso= 27.482 -------------- Nucleus 208H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 47.662 72.325 32.333 62.071 -4.012 22.379 -76.331 -1.558 -47.576 Paramagnetic contribution to the shielding tensor (ppm): -21.080 -72.869 -31.719 -62.202 33.160 -24.687 74.994 0.165 75.326 Total shielding tensor (ppm): 26.582 -0.544 0.613 -0.131 29.148 -2.308 -1.337 -1.393 27.750 Diagonalized sT*s matrix: sDSO 28.207 -2.907 -29.225 iso= -1.308 sPSO -2.173 29.926 59.653 iso= 29.135 --------------- --------------- --------------- Total 26.034 27.019 30.428 iso= 27.827 -------------- Nucleus 209H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.817 108.756 40.844 85.333 -3.174 42.982 -77.293 -40.147 -61.136 Paramagnetic contribution to the shielding tensor (ppm): -5.628 -109.023 -40.289 -84.408 33.067 -42.314 77.373 40.129 87.432 Total shielding tensor (ppm): 26.189 -0.267 0.555 0.926 29.893 0.668 0.079 -0.018 26.296 Diagonalized sT*s matrix: sDSO 9.394 -58.592 16.705 iso= -10.831 sPSO 16.526 85.095 13.250 iso= 38.290 --------------- --------------- --------------- Total 25.920 26.502 29.955 iso= 27.459 -------------- Nucleus 210H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -73.183 40.497 14.666 75.646 -17.249 75.837 42.497 59.670 -72.461 Paramagnetic contribution to the shielding tensor (ppm): 102.273 -41.377 -12.320 -74.056 44.228 -77.533 -40.432 -62.844 99.789 Total shielding tensor (ppm): 29.090 -0.880 2.345 1.590 26.980 -1.695 2.064 -3.174 27.328 Diagonalized sT*s matrix: sDSO -30.106 -33.275 -99.512 iso= -54.298 sPSO 54.160 61.659 130.472 iso= 82.097 --------------- --------------- --------------- Total 24.053 28.384 30.960 iso= 27.799 -------------- Nucleus 211H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -120.212 5.528 7.385 95.559 -7.020 90.603 43.872 92.543 -83.326 Paramagnetic contribution to the shielding tensor (ppm): 146.296 -3.114 -6.213 -94.015 36.097 -87.905 -43.934 -90.203 109.703 Total shielding tensor (ppm): 26.084 2.414 1.172 1.544 29.076 2.698 -0.062 2.340 26.377 Diagonalized sT*s matrix: sDSO -147.987 -131.571 69.000 iso= -70.186 sPSO 172.529 157.228 -37.661 iso= 97.365 --------------- --------------- --------------- Total 24.542 25.657 31.338 iso= 27.179 -------------- Nucleus 212H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -39.609 97.237 56.604 46.310 -99.183 50.282 67.572 47.395 -84.115 Paramagnetic contribution to the shielding tensor (ppm): 72.402 -97.725 -54.958 -46.097 120.650 -48.620 -66.650 -46.882 111.609 Total shielding tensor (ppm): 32.793 -0.489 1.646 0.212 21.467 1.661 0.922 0.514 27.493 Diagonalized sT*s matrix: sDSO -110.017 -99.098 -13.792 iso= -74.302 sPSO 131.284 126.497 46.880 iso= 101.554 --------------- --------------- --------------- Total 21.267 27.399 33.088 iso= 27.251 -------------- Nucleus 213H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -40.921 78.845 41.372 68.390 -62.832 87.042 36.678 49.969 -109.431 Paramagnetic contribution to the shielding tensor (ppm): 70.228 -77.054 -38.919 -67.689 90.423 -85.805 -34.189 -46.651 136.024 Total shielding tensor (ppm): 29.307 1.792 2.453 0.702 27.591 1.237 2.489 3.318 26.593 Diagonalized sT*s matrix: sDSO -145.688 -116.700 49.203 iso= -71.062 sPSO 170.091 143.813 -17.229 iso= 98.892 --------------- --------------- --------------- Total 24.403 27.114 31.974 iso= 27.830 -------------- Nucleus 214H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -92.978 72.023 54.945 60.823 -15.778 75.755 78.662 5.216 -114.362 Paramagnetic contribution to the shielding tensor (ppm): 119.552 -66.784 -53.839 -57.296 43.673 -76.659 -75.657 -6.966 139.541 Total shielding tensor (ppm): 26.574 5.239 1.105 3.527 27.895 -0.903 3.005 -1.750 25.180 Diagonalized sT*s matrix: sDSO -147.888 -99.308 24.079 iso= -74.372 sPSO 169.180 125.980 7.606 iso= 100.922 --------------- --------------- --------------- Total 21.292 26.672 31.685 iso= 26.550 -------------- Nucleus 215H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -74.735 77.482 23.010 85.019 -25.802 85.730 42.122 7.671 -75.703 Paramagnetic contribution to the shielding tensor (ppm): 104.908 -78.215 -23.219 -83.895 50.562 -84.006 -41.015 -4.056 102.933 Total shielding tensor (ppm): 30.172 -0.733 -0.209 1.124 24.760 1.725 1.107 3.615 27.230 Diagonalized sT*s matrix: sDSO -82.741 -64.636 -28.863 iso= -58.747 sPSO 105.796 93.404 59.202 iso= 86.134 --------------- --------------- --------------- Total 23.055 28.768 30.339 iso= 27.387 -------------- Nucleus 216H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.409 -25.929 -1.865 44.307 110.794 -4.225 -47.633 -80.346 60.340 Paramagnetic contribution to the shielding tensor (ppm): -2.681 26.169 2.435 -42.654 -83.299 2.589 48.058 78.541 -33.014 Total shielding tensor (ppm): 28.728 0.240 0.570 1.653 27.495 -1.635 0.425 -1.805 27.326 Diagonalized sT*s matrix: sDSO 48.429 41.346 112.768 iso= 67.514 sPSO -23.050 -12.592 -83.351 iso= -39.665 --------------- --------------- --------------- Total 25.379 28.754 29.416 iso= 27.850 -------------- Nucleus 217H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 68.405 21.670 29.249 9.887 57.107 0.621 -49.050 -74.650 -42.117 Paramagnetic contribution to the shielding tensor (ppm): -38.854 -22.687 -30.419 -9.300 -31.394 -0.828 49.397 74.598 68.297 Total shielding tensor (ppm): 29.551 -1.018 -1.169 0.587 25.714 -0.207 0.347 -0.052 26.180 Diagonalized sT*s matrix: sDSO 31.963 -14.925 66.357 iso= 27.798 sPSO -6.308 41.106 -36.748 iso= -0.650 --------------- --------------- --------------- Total 25.655 26.180 29.609 iso= 27.148 -------------- Nucleus 218H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -42.451 -73.739 -31.251 80.443 111.107 67.331 -42.432 -40.995 -45.997 Paramagnetic contribution to the shielding tensor (ppm): 70.906 70.722 33.720 -81.099 -82.212 -67.028 45.304 40.087 69.349 Total shielding tensor (ppm): 28.455 -3.018 2.469 -0.655 28.895 0.303 2.873 -0.909 23.352 Diagonalized sT*s matrix: sDSO -18.854 39.704 1.808 iso= 7.553 sPSO 41.032 -12.276 29.286 iso= 19.348 --------------- --------------- --------------- Total 22.179 27.429 31.094 iso= 26.900 -------------- Nucleus 219H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 112.206 -0.724 42.631 -6.418 77.973 13.245 -44.219 11.292 -19.143 Paramagnetic contribution to the shielding tensor (ppm): -87.080 -0.705 -41.277 5.440 -50.067 -10.999 46.334 -7.412 48.533 Total shielding tensor (ppm): 25.126 -1.430 1.354 -0.978 27.905 2.246 2.115 3.880 29.389 Diagonalized sT*s matrix: sDSO 67.988 74.494 28.553 iso= 57.012 sPSO -44.727 -47.194 3.306 iso= -29.538 --------------- --------------- --------------- Total 23.261 27.300 31.859 iso= 27.473 -------------- Nucleus 220H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -56.625 -2.215 -11.403 97.258 43.355 104.597 -19.975 14.097 -109.499 Paramagnetic contribution to the shielding tensor (ppm): 84.284 -0.083 15.842 -97.227 -15.023 -105.744 23.746 -15.911 134.540 Total shielding tensor (ppm): 27.660 -2.299 4.439 0.031 28.331 -1.147 3.771 -1.814 25.042 Diagonalized sT*s matrix: sDSO -71.904 71.951 -122.816 iso= -40.923 sPSO 93.900 -44.548 154.450 iso= 67.934 --------------- --------------- --------------- Total 21.996 27.402 31.634 iso= 27.011 -------------- Nucleus 221H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 54.367 69.189 69.107 12.482 -29.629 16.149 -36.701 -3.190 -82.822 Paramagnetic contribution to the shielding tensor (ppm): -26.642 -67.099 -68.484 -10.234 56.241 -16.763 35.444 1.744 110.440 Total shielding tensor (ppm): 27.724 2.090 0.622 2.248 26.612 -0.613 -1.256 -1.446 27.619 Diagonalized sT*s matrix: sDSO -43.882 -42.063 27.860 iso= -19.361 sPSO 68.667 69.453 1.920 iso= 46.680 --------------- --------------- --------------- Total 24.785 27.390 29.780 iso= 27.318 -------------- Nucleus 222H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -77.176 112.594 36.343 54.932 -94.642 72.076 78.268 40.088 -91.270 Paramagnetic contribution to the shielding tensor (ppm): 106.080 -109.372 -36.365 -53.328 121.284 -70.354 -79.958 -39.383 117.094 Total shielding tensor (ppm): 28.904 3.222 -0.022 1.605 26.642 1.722 -1.690 0.705 25.825 Diagonalized sT*s matrix: sDSO -152.742 -104.492 -5.853 iso= -87.696 sPSO 176.682 131.485 36.291 iso= 114.819 --------------- --------------- --------------- Total 23.940 26.993 30.438 iso= 27.124 -------------- Nucleus 223H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 45.398 -32.890 -17.689 33.344 136.457 5.159 -92.115 -138.300 71.125 Paramagnetic contribution to the shielding tensor (ppm): -18.750 29.105 16.772 -36.766 -105.027 -4.138 91.275 139.691 -40.987 Total shielding tensor (ppm): 26.647 -3.785 -0.917 -3.421 31.429 1.021 -0.840 1.391 30.137 Diagonalized sT*s matrix: sDSO 59.280 105.682 88.018 iso= 84.326 sPSO -34.573 -76.112 -54.080 iso= -54.922 --------------- --------------- --------------- Total 24.706 29.570 33.938 iso= 29.405 -------------- Nucleus 224H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 54.588 -31.001 12.001 30.237 125.610 6.493 -57.524 -137.172 6.947 Paramagnetic contribution to the shielding tensor (ppm): -22.091 31.784 -13.546 -29.972 -96.798 -7.812 54.659 134.941 23.441 Total shielding tensor (ppm): 32.496 0.782 -1.544 0.265 28.812 -1.319 -2.865 -2.230 30.388 Diagonalized sT*s matrix: sDSO 9.743 93.322 84.080 iso= 62.382 sPSO 17.766 -63.393 -49.821 iso= -31.816 --------------- --------------- --------------- Total 27.509 29.929 34.258 iso= 30.565 -------------- Nucleus 225H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 53.608 -30.653 4.318 15.331 107.941 1.955 -45.043 -118.013 46.359 Paramagnetic contribution to the shielding tensor (ppm): -26.158 29.678 -2.558 -16.250 -82.557 -1.705 48.390 117.318 -11.069 Total shielding tensor (ppm): 27.450 -0.975 1.760 -0.919 25.383 0.250 3.347 -0.694 35.289 Diagonalized sT*s matrix: sDSO 101.982 64.305 41.620 iso= 69.303 sPSO -77.030 -37.202 -5.553 iso= -39.928 --------------- --------------- --------------- Total 24.953 27.103 36.067 iso= 29.374 -------------- Nucleus 226H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.383 -17.495 8.947 50.789 103.485 11.887 -71.989 -104.200 -14.023 Paramagnetic contribution to the shielding tensor (ppm): 6.399 13.554 -11.066 -55.861 -73.495 -13.146 69.904 102.758 43.219 Total shielding tensor (ppm): 29.782 -3.940 -2.119 -5.072 29.991 -1.258 -2.085 -1.441 29.196 Diagonalized sT*s matrix: sDSO 16.765 54.102 41.979 iso= 37.615 sPSO 7.415 -23.761 -7.530 iso= -7.959 --------------- --------------- --------------- Total 24.180 30.340 34.448 iso= 29.656 -------------- Nucleus 227H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.873 14.986 10.324 31.374 68.059 3.192 -53.728 -103.390 9.466 Paramagnetic contribution to the shielding tensor (ppm): -6.541 -14.627 -11.034 -31.402 -41.105 -5.416 51.324 102.649 26.759 Total shielding tensor (ppm): 26.332 0.358 -0.709 -0.028 26.954 -2.224 -2.403 -0.741 36.225 Diagonalized sT*s matrix: sDSO 28.178 49.424 32.797 iso= 36.800 sPSO -2.090 -22.690 3.893 iso= -6.962 --------------- --------------- --------------- Total 26.089 26.733 36.690 iso= 29.837 -------------- Nucleus 228H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.390 43.087 -2.269 45.458 40.295 32.174 -67.743 -51.403 -26.140 Paramagnetic contribution to the shielding tensor (ppm): -10.791 -39.609 1.629 -40.767 -10.243 -33.047 67.632 50.733 55.836 Total shielding tensor (ppm): 30.599 3.478 -0.640 4.691 30.052 -0.873 -0.111 -0.670 29.696 Diagonalized sT*s matrix: sDSO -0.485 -36.500 92.530 iso= 18.515 sPSO 26.690 66.091 -57.979 iso= 11.601 --------------- --------------- --------------- Total 26.205 29.591 34.550 iso= 30.115 -------------- Nucleus 229H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.471 8.653 -29.597 76.149 83.407 78.476 -107.880 -53.946 -51.154 Paramagnetic contribution to the shielding tensor (ppm): -3.860 -6.158 32.078 -73.510 -53.132 -76.544 110.613 56.155 82.779 Total shielding tensor (ppm): 26.611 2.495 2.480 2.639 30.275 1.932 2.733 2.209 31.625 Diagonalized sT*s matrix: sDSO 38.474 29.005 -4.755 iso= 20.908 sPSO -13.538 -0.176 39.501 iso= 8.596 --------------- --------------- --------------- Total 24.936 28.829 34.746 iso= 29.504 -------------- Nucleus 230H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.257 18.476 10.670 63.040 76.272 66.504 -92.234 -63.995 -88.416 Paramagnetic contribution to the shielding tensor (ppm): -0.404 -22.467 -9.968 -65.876 -43.569 -67.381 91.865 63.127 116.566 Total shielding tensor (ppm): 29.853 -3.991 0.702 -2.835 32.703 -0.877 -0.369 -0.868 28.150 Diagonalized sT*s matrix: sDSO 20.225 -20.416 18.304 iso= 6.038 sPSO 7.175 48.649 16.769 iso= 24.198 --------------- --------------- --------------- Total 27.400 28.234 35.073 iso= 30.236 -------------- Nucleus 231H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 1.912 27.622 -1.231 78.882 65.855 58.878 -92.596 -66.834 -78.019 Paramagnetic contribution to the shielding tensor (ppm): 24.288 -25.394 -0.907 -77.567 -34.852 -61.423 89.691 62.831 110.293 Total shielding tensor (ppm): 26.200 2.228 -2.138 1.315 31.002 -2.546 -2.904 -4.003 32.274 Diagonalized sT*s matrix: sDSO -41.475 4.597 26.625 iso= -3.418 sPSO 66.689 23.723 9.317 iso= 33.243 --------------- --------------- --------------- Total 25.215 28.320 35.942 iso= 29.826 -------------- Nucleus 232H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 67.782 19.056 1.466 49.331 67.028 54.512 -85.068 -28.340 -49.418 Paramagnetic contribution to the shielding tensor (ppm): -35.074 -18.896 2.366 -51.300 -38.936 -54.697 89.108 28.663 77.342 Total shielding tensor (ppm): 32.707 0.160 3.832 -1.969 28.092 -0.186 4.040 0.324 27.924 Diagonalized sT*s matrix: sDSO 20.534 65.848 -0.990 iso= 28.464 sPSO 5.072 -37.732 35.992 iso= 1.110 --------------- --------------- --------------- Total 25.606 28.116 35.002 iso= 29.575 -------------- Nucleus 233H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.785 6.320 -20.954 62.993 69.630 62.405 -73.455 -26.201 -32.874 Paramagnetic contribution to the shielding tensor (ppm): -0.500 -6.493 18.548 -63.035 -41.058 -63.688 71.079 25.618 67.176 Total shielding tensor (ppm): 28.285 -0.173 -2.406 -0.042 28.573 -1.283 -2.375 -0.583 34.302 Diagonalized sT*s matrix: sDSO 21.742 41.859 1.941 iso= 21.847 sPSO 5.567 -13.251 33.302 iso= 8.540 --------------- --------------- --------------- Total 27.309 28.608 35.244 iso= 30.387 -------------- Nucleus 234H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 62.566 42.608 -1.121 52.358 62.282 66.236 -98.720 -44.759 -52.958 Paramagnetic contribution to the shielding tensor (ppm): -36.552 -42.249 1.268 -51.362 -28.266 -63.390 99.129 46.204 81.708 Total shielding tensor (ppm): 26.015 0.359 0.147 0.996 34.016 2.846 0.409 1.445 28.750 Diagonalized sT*s matrix: sDSO 60.034 -48.435 60.291 iso= 23.963 sPSO -34.080 76.422 -25.452 iso= 5.630 --------------- --------------- --------------- Total 25.954 27.987 34.839 iso= 29.594 -------------- Nucleus 235H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.063 54.886 27.176 48.398 33.346 58.004 -41.136 -33.107 -81.810 Paramagnetic contribution to the shielding tensor (ppm): 2.502 -54.597 -28.066 -48.169 -3.958 -57.440 40.120 32.797 114.771 Total shielding tensor (ppm): 27.565 0.289 -0.890 0.229 29.388 0.564 -1.016 -0.310 32.962 Diagonalized sT*s matrix: sDSO 5.510 47.400 -76.311 iso= -7.800 sPSO 21.853 -17.976 109.438 iso= 37.772 --------------- --------------- --------------- Total 27.363 29.424 33.127 iso= 29.971 -------------- Nucleus 236H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.180 31.944 -14.713 52.954 37.282 74.339 -47.871 16.428 -37.446 Paramagnetic contribution to the shielding tensor (ppm): -15.129 -30.509 16.550 -50.030 -8.144 -71.161 49.450 -13.190 66.093 Total shielding tensor (ppm): 29.051 1.435 1.838 2.924 29.138 3.177 1.579 3.238 28.647 Diagonalized sT*s matrix: sDSO -53.771 40.952 56.835 iso= 14.672 sPSO 79.423 -13.505 -23.098 iso= 14.273 --------------- --------------- --------------- Total 25.652 27.447 33.737 iso= 28.945 -------------- Nucleus 237H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.364 68.486 35.275 46.924 13.854 40.433 -47.099 -11.809 -51.979 Paramagnetic contribution to the shielding tensor (ppm): -10.875 -71.891 -33.923 -49.659 18.602 -41.017 47.423 11.939 80.115 Total shielding tensor (ppm): 27.489 -3.405 1.352 -2.734 32.455 -0.584 0.324 0.131 28.136 Diagonalized sT*s matrix: sDSO 67.318 -36.934 -30.145 iso= 0.080 sPSO -41.485 65.207 64.120 iso= 29.281 --------------- --------------- --------------- Total 25.833 28.273 33.975 iso= 29.360 -------------- Nucleus 238H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 107.476 96.836 84.908 -69.656 -77.286 -51.834 -21.356 -4.574 -31.045 Paramagnetic contribution to the shielding tensor (ppm): -72.648 -99.751 -85.357 65.117 106.343 52.593 20.430 5.962 56.830 Total shielding tensor (ppm): 34.828 -2.914 -0.449 -4.539 29.057 0.759 -0.926 1.389 25.784 Diagonalized sT*s matrix: sDSO -21.143 -33.065 53.351 iso= -0.285 sPSO 46.578 60.536 -16.589 iso= 30.175 --------------- --------------- --------------- Total 25.435 27.472 36.763 iso= 29.890 -------------- Nucleus 239H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 101.618 71.280 94.476 -76.715 -21.191 -33.344 3.525 -10.588 -40.887 Paramagnetic contribution to the shielding tensor (ppm): -70.581 -72.674 -91.405 75.737 48.710 37.043 -0.675 13.882 71.449 Total shielding tensor (ppm): 31.037 -1.394 3.071 -0.978 27.519 3.699 2.849 3.294 30.561 Diagonalized sT*s matrix: sDSO -14.379 9.933 43.986 iso= 13.180 sPSO 38.551 20.786 -9.760 iso= 16.526 --------------- --------------- --------------- Total 24.172 30.719 34.225 iso= 29.706 -------------- Nucleus 240H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 95.020 75.513 65.973 -65.232 -64.705 -57.240 -7.450 28.298 2.794 Paramagnetic contribution to the shielding tensor (ppm): -64.097 -75.126 -65.391 66.467 96.116 54.100 7.803 -30.545 25.011 Total shielding tensor (ppm): 30.923 0.387 0.581 1.234 31.411 -3.141 0.353 -2.247 27.805 Diagonalized sT*s matrix: sDSO -31.607 99.711 -34.994 iso= 11.036 sPSO 57.839 -68.777 67.968 iso= 19.010 --------------- --------------- --------------- Total 26.231 30.933 32.974 iso= 30.046 -------------- Nucleus 241H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -26.793 49.006 20.923 -5.870 -75.010 22.005 93.436 82.587 -11.490 Paramagnetic contribution to the shielding tensor (ppm): 55.018 -46.905 -18.308 9.035 104.489 -22.256 -91.944 -82.721 40.519 Total shielding tensor (ppm): 28.225 2.100 2.614 3.165 29.478 -0.250 1.492 -0.133 29.028 Diagonalized sT*s matrix: sDSO -66.677 -78.739 32.122 iso= -37.765 sPSO 91.975 108.116 -0.065 iso= 66.675 --------------- --------------- --------------- Total 25.298 29.377 32.057 iso= 28.910 -------------- Nucleus 242H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -7.038 60.700 12.219 12.942 -87.669 27.836 44.952 71.655 2.446 Paramagnetic contribution to the shielding tensor (ppm): 36.270 -61.721 -7.914 -13.964 115.436 -28.323 -40.077 -70.189 30.538 Total shielding tensor (ppm): 29.233 -1.021 4.306 -1.022 27.767 -0.487 4.875 1.466 32.984 Diagonalized sT*s matrix: sDSO -39.763 -77.690 25.193 iso= -30.753 sPSO 65.340 106.028 10.876 iso= 60.748 --------------- --------------- --------------- Total 25.577 28.338 36.069 iso= 29.995 -------------- Nucleus 243H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -66.172 52.587 5.833 1.614 -80.989 29.805 116.559 77.719 -1.762 Paramagnetic contribution to the shielding tensor (ppm): 96.826 -56.007 -5.416 -5.590 110.529 -26.009 -116.556 -74.692 31.285 Total shielding tensor (ppm): 30.654 -3.420 0.416 -3.976 29.539 3.796 0.003 3.027 29.523 Diagonalized sT*s matrix: sDSO -107.920 42.355 -83.359 iso= -49.641 sPSO 132.589 -12.113 118.164 iso= 79.547 --------------- --------------- --------------- Total 24.669 30.242 34.805 iso= 29.905 -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 395.781 25.100 69.020 -164.754 224.967 -90.883 44.658 39.725 300.279 Paramagnetic contribution to the shielding tensor (ppm): -268.449 -29.139 -71.607 164.184 -77.099 97.352 -43.005 -28.251 -160.895 Total shielding tensor (ppm): 127.332 -4.039 -2.587 -0.570 147.868 6.469 1.653 11.474 139.384 Diagonalized sT*s matrix: sDSO 367.768 325.115 228.145 iso= 307.009 sPSO -240.721 -191.307 -74.416 iso= -168.814 --------------- --------------- --------------- Total 127.047 133.808 153.729 iso= 138.195 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 425.516 -67.882 20.109 -113.563 337.676 -52.251 -33.398 -1.193 308.277 Paramagnetic contribution to the shielding tensor (ppm): -286.748 71.737 -12.107 110.998 -203.212 56.822 39.954 5.433 -154.157 Total shielding tensor (ppm): 138.768 3.855 8.003 -2.565 134.464 4.571 6.555 4.239 154.120 Diagonalized sT*s matrix: sDSO 312.253 460.721 298.494 iso= 357.156 sPSO -178.988 -324.461 -140.668 iso= -214.706 --------------- --------------- --------------- Total 133.265 136.260 157.826 iso= 142.451 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 320.928 14.643 3.510 -4.295 268.489 -40.752 -38.044 37.127 302.940 Paramagnetic contribution to the shielding tensor (ppm): -293.109 -60.008 90.874 -25.925 -288.561 -65.421 138.323 -107.632 -299.476 Total shielding tensor (ppm): 27.820 -45.364 94.384 -30.220 -20.072 -106.173 100.279 -70.505 3.464 Diagonalized sT*s matrix: sDSO 297.839 305.488 289.031 iso= 297.452 sPSO -333.724 -406.240 -141.182 iso= -293.715 --------------- --------------- --------------- Total -35.885 -100.752 147.849 iso= 3.737 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 414.221 -81.245 -44.911 -153.017 281.461 -60.170 47.384 100.023 380.468 Paramagnetic contribution to the shielding tensor (ppm): -408.861 19.698 83.912 87.910 -266.724 79.261 -12.561 -70.735 -261.442 Total shielding tensor (ppm): 5.361 -61.547 39.001 -65.107 14.736 19.091 34.822 29.288 119.026 Diagonalized sT*s matrix: sDSO 234.977 461.140 380.033 iso= 358.717 sPSO -298.498 -388.585 -249.944 iso= -312.342 --------------- --------------- --------------- Total -63.520 72.555 130.089 iso= 46.374 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 401.882 -44.423 -46.794 -80.851 318.792 -57.370 -27.672 19.864 368.517 Paramagnetic contribution to the shielding tensor (ppm): -433.241 -4.433 99.993 35.503 -317.479 86.733 80.298 7.077 -229.624 Total shielding tensor (ppm): -31.358 -48.857 53.199 -45.348 1.313 29.363 52.626 26.941 138.892 Diagonalized sT*s matrix: sDSO 405.925 336.322 346.945 iso= 363.064 sPSO -371.622 -417.152 -191.570 iso= -326.781 --------------- --------------- --------------- Total 34.303 -80.831 155.375 iso= 36.282 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.291 -13.403 -78.369 -14.645 245.177 -2.702 17.862 47.497 344.129 Paramagnetic contribution to the shielding tensor (ppm): -112.714 8.870 68.855 11.157 -102.031 11.119 -33.750 -41.012 -174.397 Total shielding tensor (ppm): 157.577 -4.533 -9.514 -3.487 143.146 8.417 -15.889 6.485 169.731 Diagonalized sT*s matrix: sDSO 239.564 263.516 356.516 iso= 286.532 sPSO -98.406 -113.903 -176.833 iso= -129.714 --------------- --------------- --------------- Total 141.158 149.613 179.683 iso= 156.818 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 310.630 60.034 -1.865 5.788 275.437 18.692 -26.825 -0.130 260.832 Paramagnetic contribution to the shielding tensor (ppm): -240.048 -66.355 62.607 -17.665 -224.544 -65.955 92.638 -51.112 -246.843 Total shielding tensor (ppm): 70.583 -6.322 60.742 -11.877 50.893 -47.263 65.813 -51.242 13.990 Diagonalized sT*s matrix: sDSO 284.555 309.756 252.588 iso= 282.300 sPSO -321.450 -265.879 -124.105 iso= -237.145 --------------- --------------- --------------- Total -36.895 43.877 128.483 iso= 45.155 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 321.592 -56.890 -110.685 -54.013 309.504 -26.428 22.610 9.100 410.354 Paramagnetic contribution to the shielding tensor (ppm): -151.082 61.737 99.505 56.890 -160.896 24.716 -31.348 -13.001 -274.911 Total shielding tensor (ppm): 170.510 4.846 -11.180 2.876 148.608 -1.712 -8.738 -3.901 135.443 Diagonalized sT*s matrix: sDSO 378.229 331.891 331.330 iso= 347.150 sPSO -245.608 -183.874 -157.406 iso= -195.630 --------------- --------------- --------------- Total 132.620 148.017 173.924 iso= 151.520 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 293.489 -26.533 -44.387 2.398 312.570 37.609 -13.989 18.518 264.047 Paramagnetic contribution to the shielding tensor (ppm): -140.735 31.667 43.454 1.062 -145.900 -44.072 15.481 -26.475 -107.979 Total shielding tensor (ppm): 152.754 5.134 -0.933 3.460 166.670 -6.464 1.492 -7.958 156.068 Diagonalized sT*s matrix: sDSO 331.381 255.719 283.007 iso= 290.036 sPSO -181.329 -101.357 -111.928 iso= -131.538 --------------- --------------- --------------- Total 150.052 154.362 171.079 iso= 158.497 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.778 37.316 -16.130 15.948 260.515 60.731 -15.265 37.331 222.029 Paramagnetic contribution to the shielding tensor (ppm): -206.185 -80.028 74.838 -64.280 -324.961 -84.902 74.894 -59.635 -302.445 Total shielding tensor (ppm): 61.593 -42.712 58.708 -48.331 -64.446 -24.172 59.629 -22.304 -80.415 Diagonalized sT*s matrix: sDSO 255.188 244.162 250.972 iso= 250.107 sPSO -330.168 -149.986 -353.437 iso= -277.864 --------------- --------------- --------------- Total -74.980 94.176 -102.465 iso= -27.756 -------------- Nucleus 27C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 448.341 -17.497 74.779 -85.900 357.024 -114.582 -132.819 -99.847 308.181 Paramagnetic contribution to the shielding tensor (ppm): -335.777 -16.146 -91.455 64.718 -272.221 119.811 124.737 113.514 -230.377 Total shielding tensor (ppm): 112.564 -33.643 -16.676 -21.182 84.802 5.229 -8.083 13.667 77.804 Diagonalized sT*s matrix: sDSO 392.442 284.818 436.286 iso= 371.182 sPSO -324.787 -210.915 -302.674 iso= -279.459 --------------- --------------- --------------- Total 67.655 73.903 133.612 iso= 91.724 -------------- Nucleus 29C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 428.483 -99.524 -53.437 -38.654 418.740 -42.180 -129.491 -112.526 402.001 Paramagnetic contribution to the shielding tensor (ppm): -358.677 73.014 27.652 29.063 -325.306 59.329 114.727 143.531 -295.148 Total shielding tensor (ppm): 69.806 -26.511 -25.785 -9.591 93.434 17.149 -14.765 31.005 106.853 Diagonalized sT*s matrix: sDSO 347.736 486.573 414.915 iso= 416.408 sPSO -288.977 -411.149 -279.005 iso= -326.377 --------------- --------------- --------------- Total 58.759 75.424 135.911 iso= 90.031 -------------- Nucleus 31C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 302.323 77.976 125.837 -125.939 188.094 -24.994 147.471 1.239 112.940 Paramagnetic contribution to the shielding tensor (ppm): -195.684 -81.781 -110.339 134.897 -125.406 27.631 -125.659 8.031 -36.706 Total shielding tensor (ppm): 106.639 -3.804 15.498 8.958 62.688 2.637 21.812 9.270 76.234 Diagonalized sT*s matrix: sDSO 151.766 83.279 368.312 iso= 201.119 sPSO -91.903 -13.488 -252.405 iso= -119.265 --------------- --------------- --------------- Total 59.863 69.791 115.907 iso= 81.854 -------------- Nucleus 33C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.624 -305.040 -125.613 29.922 558.927 115.647 -46.398 -157.610 196.555 Paramagnetic contribution to the shielding tensor (ppm): -187.959 295.224 149.993 -56.688 -484.214 -123.243 73.435 137.569 -83.007 Total shielding tensor (ppm): 83.665 -9.816 24.381 -26.766 74.713 -7.596 27.036 -20.041 113.548 Diagonalized sT*s matrix: sDSO 314.239 465.050 247.818 iso= 342.369 sPSO -254.557 -388.548 -112.075 iso= -251.727 --------------- --------------- --------------- Total 59.683 76.501 135.743 iso= 90.642 -------------- Nucleus 35C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 152.658 -0.373 141.148 -36.680 184.903 -84.841 190.205 119.132 186.672 Paramagnetic contribution to the shielding tensor (ppm): -80.133 1.248 -134.758 34.970 -117.978 114.637 -186.553 -109.813 -60.667 Total shielding tensor (ppm): 72.525 0.875 6.390 -1.710 66.925 29.796 3.652 9.319 126.005 Diagonalized sT*s matrix: sDSO 158.816 149.890 215.528 iso= 174.744 sPSO -97.873 -77.437 -83.468 iso= -86.259 --------------- --------------- --------------- Total 60.943 72.453 132.060 iso= 88.485 -------------- Nucleus 37C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 172.606 -199.194 -117.179 27.741 383.108 139.639 58.214 37.234 188.032 Paramagnetic contribution to the shielding tensor (ppm): -69.635 177.209 131.429 -64.052 -303.041 -143.321 -31.874 -39.646 -122.220 Total shielding tensor (ppm): 102.970 -21.985 14.250 -36.311 80.067 -3.682 26.341 -2.412 65.812 Diagonalized sT*s matrix: sDSO 148.335 341.181 254.231 iso= 247.915 sPSO -96.458 -272.410 -126.029 iso= -164.966 --------------- --------------- --------------- Total 51.877 68.771 128.202 iso= 82.950 -------------- Nucleus 39C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 79.576 -121.275 -214.357 85.551 289.504 72.892 82.621 110.381 383.423 Paramagnetic contribution to the shielding tensor (ppm): 21.008 106.305 198.968 -106.024 -193.021 -43.189 -96.360 -97.423 -286.546 Total shielding tensor (ppm): 100.583 -14.970 -15.389 -20.473 96.484 29.704 -13.739 12.958 96.877 Diagonalized sT*s matrix: sDSO 239.460 140.737 372.306 iso= 250.834 sPSO -164.416 -55.495 -238.649 iso= -152.853 --------------- --------------- --------------- Total 75.044 85.243 133.658 iso= 97.981 -------------- Nucleus 41C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 264.861 19.107 23.534 -44.488 301.919 -13.555 87.477 -67.677 237.259 Paramagnetic contribution to the shielding tensor (ppm): -140.474 -16.422 -29.219 56.501 -198.592 9.421 -98.693 63.531 -139.109 Total shielding tensor (ppm): 124.387 2.686 -5.685 12.013 103.327 -4.134 -11.217 -4.145 98.150 Diagonalized sT*s matrix: sDSO 239.552 326.988 237.499 iso= 268.013 sPSO -144.474 -225.655 -108.047 iso= -159.392 --------------- --------------- --------------- Total 95.078 101.334 129.452 iso= 108.621 -------------- Nucleus 43C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 297.803 -63.122 -0.882 -63.077 312.742 15.420 49.744 36.334 231.762 Paramagnetic contribution to the shielding tensor (ppm): -190.987 76.082 11.771 76.588 -200.528 -8.366 -42.438 -30.843 -137.069 Total shielding tensor (ppm): 106.815 12.960 10.889 13.511 112.214 7.054 7.306 5.491 94.693 Diagonalized sT*s matrix: sDSO 233.872 344.058 264.376 iso= 280.769 sPSO -144.088 -246.706 -137.790 iso= -176.195 --------------- --------------- --------------- Total 89.784 97.352 126.586 iso= 104.574 -------------- Nucleus 45C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 309.016 91.959 -65.309 -7.804 199.829 -7.301 -16.485 28.098 336.070 Paramagnetic contribution to the shielding tensor (ppm): -192.869 -93.886 60.734 13.139 -113.693 15.925 15.792 -17.799 -236.235 Total shielding tensor (ppm): 116.148 -1.926 -4.575 5.334 86.135 8.624 -0.694 10.299 99.835 Diagonalized sT*s matrix: sDSO 213.529 309.592 321.793 iso= 281.638 sPSO -132.430 -205.129 -205.237 iso= -180.932 --------------- --------------- --------------- Total 81.098 104.463 116.556 iso= 100.706 -------------- Nucleus 47C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 226.484 -106.589 -1.441 -7.123 305.866 -35.469 70.529 127.736 308.178 Paramagnetic contribution to the shielding tensor (ppm): -143.799 102.472 4.674 0.554 -181.774 42.824 -66.821 -133.477 -208.861 Total shielding tensor (ppm): 82.685 -4.116 3.233 -6.569 124.092 7.355 3.708 -5.741 99.316 Diagonalized sT*s matrix: sDSO 200.829 316.860 322.838 iso= 280.176 sPSO -119.513 -216.833 -198.087 iso= -178.145 --------------- --------------- --------------- Total 81.316 100.027 124.751 iso= 102.031 -------------- Nucleus 49C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.955 75.523 55.818 -30.939 290.859 -56.001 63.471 -81.696 286.403 Paramagnetic contribution to the shielding tensor (ppm): -161.857 -62.931 -62.450 41.299 -198.062 38.695 -65.331 69.278 -181.252 Total shielding tensor (ppm): 92.097 12.592 -6.631 10.360 92.797 -17.306 -1.860 -12.418 105.151 Diagonalized sT*s matrix: sDSO 203.524 307.787 319.906 iso= 277.072 sPSO -125.268 -214.919 -200.985 iso= -180.391 --------------- --------------- --------------- Total 78.256 92.868 118.921 iso= 96.682 -------------- Nucleus 51C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 192.811 -0.631 -82.454 180.990 271.277 4.188 -95.608 17.038 340.649 Paramagnetic contribution to the shielding tensor (ppm): -118.633 -1.251 68.796 -193.616 -160.944 -8.740 82.168 -27.747 -250.808 Total shielding tensor (ppm): 74.178 -1.881 -13.658 -12.626 110.334 -4.552 -13.439 -10.708 89.841 Diagonalized sT*s matrix: sDSO 197.194 362.837 244.707 iso= 268.246 sPSO -133.038 -265.710 -131.637 iso= -176.795 --------------- --------------- --------------- Total 64.156 97.127 113.070 iso= 91.451 -------------- Nucleus 53C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 257.225 13.697 12.133 79.913 365.872 -23.478 -66.405 -111.433 249.201 Paramagnetic contribution to the shielding tensor (ppm): -154.389 -3.406 -23.014 -79.083 -266.801 7.296 64.799 96.770 -136.747 Total shielding tensor (ppm): 102.836 10.291 -10.881 0.830 99.071 -16.182 -1.606 -14.663 112.454 Diagonalized sT*s matrix: sDSO 267.099 236.960 368.239 iso= 290.766 sPSO -178.272 -136.991 -242.674 iso= -185.979 --------------- --------------- --------------- Total 88.827 99.970 125.565 iso= 104.787 -------------- Nucleus 55C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 421.645 -33.897 -68.710 -94.517 385.731 -66.232 -49.715 -139.653 477.775 Paramagnetic contribution to the shielding tensor (ppm): -358.357 37.565 84.538 87.270 -319.155 48.582 64.559 130.003 -410.843 Total shielding tensor (ppm): 63.289 3.668 15.828 -7.247 66.576 -17.650 14.844 -9.650 66.931 Diagonalized sT*s matrix: sDSO 465.707 319.232 500.212 iso= 428.384 sPSO -419.592 -255.827 -412.936 iso= -362.785 --------------- --------------- --------------- Total 46.115 63.405 87.276 iso= 65.599 -------------- Nucleus 57C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 400.300 0.974 0.991 -82.126 285.135 -21.467 -112.018 0.058 309.855 Paramagnetic contribution to the shielding tensor (ppm): -344.091 -3.093 9.239 77.825 -227.039 15.079 113.667 10.766 -218.836 Total shielding tensor (ppm): 56.208 -2.119 10.230 -4.301 58.097 -6.388 1.649 10.824 91.019 Diagonalized sT*s matrix: sDSO 343.805 357.970 293.514 iso= 331.763 sPSO -290.974 -297.437 -201.554 iso= -263.322 --------------- --------------- --------------- Total 52.831 60.533 91.960 iso= 68.441 -------------- Nucleus 59C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 241.683 53.097 96.399 -14.864 272.900 -67.786 84.897 -37.900 240.572 Paramagnetic contribution to the shielding tensor (ppm): -151.584 -63.441 -119.821 4.458 -173.412 80.654 -109.420 52.862 -137.230 Total shielding tensor (ppm): 90.099 -10.343 -23.422 -10.406 99.488 12.868 -24.522 14.962 103.342 Diagonalized sT*s matrix: sDSO 329.039 290.035 136.080 iso= 251.718 sPSO -257.189 -200.070 -4.967 iso= -154.075 --------------- --------------- --------------- Total 71.850 89.965 131.113 iso= 97.643 -------------- Nucleus 61C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 199.032 9.070 19.302 76.710 220.825 -1.972 32.378 77.458 225.709 Paramagnetic contribution to the shielding tensor (ppm): -69.684 -26.257 -21.569 -88.001 -121.960 2.382 -39.613 -76.123 -150.113 Total shielding tensor (ppm): 129.348 -17.187 -2.267 -11.290 98.865 0.410 -7.236 1.334 75.597 Diagonalized sT*s matrix: sDSO 231.401 243.044 171.121 iso= 215.189 sPSO -156.221 -149.740 -35.796 iso= -113.919 --------------- --------------- --------------- Total 75.181 93.304 135.325 iso= 101.270 -------------- Nucleus 63C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 287.102 -94.325 -79.373 22.787 397.285 13.715 -68.866 -99.589 318.327 Paramagnetic contribution to the shielding tensor (ppm): -214.720 93.601 87.852 -32.155 -307.443 -21.486 80.860 104.563 -258.622 Total shielding tensor (ppm): 72.383 -0.723 8.479 -9.368 89.842 -7.771 11.994 4.974 59.706 Diagonalized sT*s matrix: sDSO 374.219 218.793 409.702 iso= 334.238 sPSO -320.235 -142.583 -317.966 iso= -260.261 --------------- --------------- --------------- Total 53.984 76.210 91.736 iso= 73.977 -------------- Nucleus 65C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 391.919 14.241 22.293 -145.265 202.646 0.437 -23.744 79.959 227.655 Paramagnetic contribution to the shielding tensor (ppm): -320.229 -20.955 -31.800 145.369 -141.889 -0.481 2.678 -86.698 -141.062 Total shielding tensor (ppm): 71.690 -6.714 -9.507 0.105 60.757 -0.044 -21.067 -6.739 86.593 Diagonalized sT*s matrix: sDSO 232.766 316.673 272.782 iso= 274.073 sPSO -175.939 -250.589 -176.652 iso= -201.060 --------------- --------------- --------------- Total 56.826 66.084 96.130 iso= 73.013 -------------- Nucleus 67C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 566.340 113.711 53.144 -98.291 216.539 -5.830 -151.802 -16.027 231.143 Paramagnetic contribution to the shielding tensor (ppm): -460.911 -106.443 -40.768 106.741 -123.696 -13.135 158.829 5.628 -103.110 Total shielding tensor (ppm): 105.429 7.268 12.376 8.450 92.844 -18.965 7.027 -10.399 128.033 Diagonalized sT*s matrix: sDSO 286.727 496.865 230.430 iso= 338.008 sPSO -204.321 -387.828 -95.568 iso= -229.239 --------------- --------------- --------------- Total 82.407 109.038 134.862 iso= 108.769 -------------- Nucleus 69C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 298.625 -58.866 -26.556 -26.643 287.567 0.966 10.261 80.265 315.608 Paramagnetic contribution to the shielding tensor (ppm): -176.308 63.312 50.526 26.199 -180.887 -2.727 9.534 -77.058 -218.371 Total shielding tensor (ppm): 122.317 4.447 23.971 -0.444 106.680 -1.761 19.795 3.207 97.237 Diagonalized sT*s matrix: sDSO 320.659 288.108 293.034 iso= 300.600 sPSO -236.104 -181.571 -157.891 iso= -191.855 --------------- --------------- --------------- Total 84.554 106.537 135.142 iso= 108.745 -------------- Nucleus 71C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 153.585 -268.382 -181.395 78.494 466.876 57.110 1.312 -22.641 347.381 Paramagnetic contribution to the shielding tensor (ppm): -98.440 269.370 184.597 -80.743 -402.402 -36.566 -11.084 41.292 -255.536 Total shielding tensor (ppm): 55.144 0.989 3.203 -2.249 64.475 20.544 -9.772 18.651 91.845 Diagonalized sT*s matrix: sDSO 379.154 178.624 410.064 iso= 322.614 sPSO -325.555 -122.958 -307.865 iso= -252.126 --------------- --------------- --------------- Total 53.599 55.666 102.199 iso= 70.488 -------------- Nucleus 73C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 179.178 9.462 101.627 -110.604 152.286 -151.783 207.927 119.732 289.613 Paramagnetic contribution to the shielding tensor (ppm): -88.940 -21.290 -89.513 103.208 -103.536 149.888 -210.635 -124.261 -236.669 Total shielding tensor (ppm): 90.238 -11.827 12.114 -7.396 48.750 -1.895 -2.708 -4.529 52.944 Diagonalized sT*s matrix: sDSO 160.618 202.534 257.925 iso= 207.026 sPSO -114.683 -149.488 -164.974 iso= -143.048 --------------- --------------- --------------- Total 45.934 53.047 92.951 iso= 63.977 -------------- Nucleus 75C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 6.111 -32.136 59.408 126.740 114.926 18.529 105.888 208.504 193.084 Paramagnetic contribution to the shielding tensor (ppm): 65.596 47.138 -47.980 -126.362 -68.508 -9.063 -97.871 -202.023 -104.624 Total shielding tensor (ppm): 71.708 15.002 11.428 0.378 46.418 9.466 8.018 6.481 88.460 Diagonalized sT*s matrix: sDSO 62.628 -20.283 271.775 iso= 104.707 sPSO -18.895 87.980 -176.620 iso= -35.845 --------------- --------------- --------------- Total 43.733 67.697 95.155 iso= 68.862 -------------- Nucleus 77C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 283.991 57.955 62.453 21.580 235.208 -14.248 -25.279 4.369 227.702 Paramagnetic contribution to the shielding tensor (ppm): -167.682 -61.427 -52.845 -35.135 -140.714 0.942 40.137 -24.212 -139.172 Total shielding tensor (ppm): 116.309 -3.472 9.608 -13.555 94.494 -13.306 14.858 -19.843 88.530 Diagonalized sT*s matrix: sDSO 217.770 275.595 253.535 iso= 248.967 sPSO -143.513 -177.935 -126.120 iso= -149.189 --------------- --------------- --------------- Total 74.258 97.660 127.415 iso= 99.777 -------------- Nucleus 79C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 333.897 -67.308 -47.945 -40.716 400.368 -15.125 -38.108 -32.672 360.015 Paramagnetic contribution to the shielding tensor (ppm): -257.610 72.231 44.916 49.737 -305.741 34.036 32.634 46.079 -243.031 Total shielding tensor (ppm): 76.288 4.922 -3.029 9.021 94.628 18.911 -5.474 13.407 116.984 Diagonalized sT*s matrix: sDSO 377.526 366.439 350.316 iso= 364.760 sPSO -305.827 -275.692 -224.862 iso= -268.794 --------------- --------------- --------------- Total 71.698 90.747 125.454 iso= 95.966 -------------- Nucleus 81C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 217.152 73.948 17.625 49.320 291.659 -128.772 -5.302 -88.144 386.682 Paramagnetic contribution to the shielding tensor (ppm): -102.877 -85.440 -30.642 -66.492 -176.625 137.209 -9.609 98.010 -290.733 Total shielding tensor (ppm): 114.275 -11.492 -13.017 -17.172 115.035 8.437 -14.911 9.866 95.949 Diagonalized sT*s matrix: sDSO 366.872 365.224 163.397 iso= 298.498 sPSO -278.544 -264.019 -27.672 iso= -190.078 --------------- --------------- --------------- Total 88.328 101.205 135.725 iso= 108.420 -------------- Nucleus 83C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 384.711 -103.300 -148.252 19.679 454.579 86.296 -223.040 -160.443 307.424 Paramagnetic contribution to the shielding tensor (ppm): -294.424 102.248 134.120 -32.974 -341.327 -92.356 214.722 143.436 -208.271 Total shielding tensor (ppm): 90.287 -1.052 -14.132 -13.294 113.253 -6.059 -8.319 -17.007 99.152 Diagonalized sT*s matrix: sDSO 171.808 526.850 448.056 iso= 382.238 sPSO -93.681 -422.007 -328.334 iso= -281.340 --------------- --------------- --------------- Total 78.127 104.843 119.722 iso= 100.897 -------------- Nucleus 85C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 445.155 13.231 11.554 -114.793 275.956 59.097 -128.252 -27.783 143.734 Paramagnetic contribution to the shielding tensor (ppm): -343.380 -10.946 -2.428 112.606 -175.324 -78.101 146.760 2.549 -44.875 Total shielding tensor (ppm): 101.774 2.285 9.126 -2.186 100.632 -19.004 18.508 -25.234 98.860 Diagonalized sT*s matrix: sDSO 287.244 352.329 225.272 iso= 288.282 sPSO -213.431 -250.827 -99.322 iso= -187.860 --------------- --------------- --------------- Total 73.814 101.502 125.950 iso= 100.422 -------------- Nucleus 87C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 128.757 25.831 -73.322 117.333 216.918 106.406 -76.024 74.297 152.042 Paramagnetic contribution to the shielding tensor (ppm): -21.493 -6.888 81.221 -95.103 -111.710 -95.111 67.697 -77.398 -63.250 Total shielding tensor (ppm): 107.264 18.942 7.900 22.230 105.209 11.295 -8.327 -3.101 88.792 Diagonalized sT*s matrix: sDSO 20.148 235.239 242.330 iso= 165.906 sPSO 63.575 -144.631 -115.397 iso= -65.484 --------------- --------------- --------------- Total 83.723 90.608 126.933 iso= 100.421 -------------- Nucleus 89C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 483.242 70.021 33.302 -39.448 143.594 49.104 -277.936 53.088 167.512 Paramagnetic contribution to the shielding tensor (ppm): -398.147 -68.712 -33.256 37.983 -29.768 -72.483 286.589 -68.184 -49.833 Total shielding tensor (ppm): 85.095 1.310 0.046 -1.465 113.826 -23.379 8.653 -15.096 117.680 Diagonalized sT*s matrix: sDSO 513.225 188.791 92.332 iso= 264.783 sPSO -429.000 -91.690 42.943 iso= -159.249 --------------- --------------- --------------- Total 84.225 97.100 135.275 iso= 105.533 -------------- Nucleus 91C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -70.124 98.955 84.158 149.818 222.135 8.994 84.602 -13.278 191.362 Paramagnetic contribution to the shielding tensor (ppm): 170.343 -90.242 -68.444 -133.015 -120.249 2.382 -65.056 18.890 -86.236 Total shielding tensor (ppm): 100.219 8.712 15.715 16.803 101.886 11.376 19.546 5.612 105.125 Diagonalized sT*s matrix: sDSO -97.827 207.090 234.109 iso= 114.457 sPSO 181.395 -112.132 -105.405 iso= -12.047 --------------- --------------- --------------- Total 83.567 94.958 128.705 iso= 102.410 -------------- Nucleus 93C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 385.982 33.792 131.077 -99.594 158.983 -72.388 -43.383 84.201 179.151 Paramagnetic contribution to the shielding tensor (ppm): -272.021 -24.984 -149.639 113.309 -59.902 66.608 32.820 -82.638 -80.668 Total shielding tensor (ppm): 113.961 8.807 -18.563 13.715 99.081 -5.780 -10.563 1.564 98.483 Diagonalized sT*s matrix: sDSO 293.322 171.221 259.573 iso= 241.372 sPSO -205.572 -74.344 -132.675 iso= -137.530 --------------- --------------- --------------- Total 87.750 96.878 126.898 iso= 103.842 -------------- Nucleus 95C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 103.304 94.671 207.752 57.714 126.920 -64.202 86.716 67.505 132.277 Paramagnetic contribution to the shielding tensor (ppm): 18.921 -88.420 -207.690 -34.432 -18.950 57.873 -88.156 -72.830 -45.880 Total shielding tensor (ppm): 122.226 6.250 0.062 23.282 107.969 -6.329 -1.440 -5.325 86.397 Diagonalized sT*s matrix: sDSO 103.459 103.697 155.345 iso= 120.834 sPSO -18.829 -3.487 -23.593 iso= -15.303 --------------- --------------- --------------- Total 84.630 100.210 131.752 iso= 105.531 -------------- Nucleus 97C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 147.766 68.122 75.221 103.087 245.415 21.439 2.233 -13.740 104.681 Paramagnetic contribution to the shielding tensor (ppm): -51.258 -78.364 -51.540 -109.448 -157.026 -35.804 25.338 -9.217 14.844 Total shielding tensor (ppm): 96.508 -10.242 23.681 -6.361 88.390 -14.365 27.572 -22.957 119.525 Diagonalized sT*s matrix: sDSO 90.549 276.152 131.161 iso= 165.954 sPSO -13.092 -192.666 12.320 iso= -64.480 --------------- --------------- --------------- Total 77.457 83.485 143.480 iso= 101.474 -------------- Nucleus 99C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.692 -19.727 26.644 230.136 298.559 59.484 5.761 -9.523 103.863 Paramagnetic contribution to the shielding tensor (ppm): 29.210 15.648 -33.795 -233.210 -212.683 -50.954 -6.862 11.522 43.088 Total shielding tensor (ppm): 68.903 -4.079 -7.151 -3.073 85.876 8.530 -1.100 1.998 146.950 Diagonalized sT*s matrix: sDSO 87.754 247.846 106.515 iso= 147.371 sPSO -19.681 -161.813 41.108 iso= -46.795 --------------- --------------- --------------- Total 68.073 86.033 147.623 iso= 100.576 -------------- Nucleus 101C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.370 90.021 68.906 83.496 211.763 13.780 -127.516 38.410 170.638 Paramagnetic contribution to the shielding tensor (ppm): -171.967 -103.283 -62.255 -93.971 -74.981 0.016 138.328 -26.480 -102.672 Total shielding tensor (ppm): 89.403 -13.263 6.651 -10.475 136.782 13.796 10.813 11.931 67.966 Diagonalized sT*s matrix: sDSO 206.855 246.949 189.967 iso= 214.590 sPSO -145.497 -155.301 -48.822 iso= -116.540 --------------- --------------- --------------- Total 61.358 91.648 141.144 iso= 98.050 -------------- Nucleus 103C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.584 133.434 194.667 32.425 224.057 -13.091 -39.102 -146.074 -41.871 Paramagnetic contribution to the shielding tensor (ppm): -141.937 -156.168 -190.483 -51.558 -120.864 0.819 44.530 133.834 111.641 Total shielding tensor (ppm): 130.647 -22.734 4.184 -19.132 103.192 -12.272 5.427 -12.240 69.770 Diagonalized sT*s matrix: sDSO -53.483 295.387 212.866 iso= 151.590 sPSO 119.172 -200.815 -69.517 iso= -50.387 --------------- --------------- --------------- Total 65.689 94.572 143.349 iso= 101.203 -------------- Nucleus 105C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 70.463 -36.598 -33.138 102.443 151.540 21.795 70.237 209.237 269.551 Paramagnetic contribution to the shielding tensor (ppm): 35.781 64.375 9.632 -77.471 -59.407 -49.587 -96.914 -237.294 -159.364 Total shielding tensor (ppm): 106.244 27.777 -23.506 24.972 92.134 -27.792 -26.677 -28.057 110.187 Diagonalized sT*s matrix: sDSO 198.740 191.325 101.489 iso= 163.851 sPSO -129.583 -108.271 54.865 iso= -60.996 --------------- --------------- --------------- Total 69.157 83.054 156.353 iso= 102.855 -------------- Nucleus 107C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 207.877 -26.251 -12.732 116.303 247.690 163.318 -57.831 73.047 68.677 Paramagnetic contribution to the shielding tensor (ppm): -79.405 3.783 12.808 -137.003 -157.969 -160.016 56.364 -75.278 -2.059 Total shielding tensor (ppm): 128.472 -22.468 0.077 -20.700 89.721 3.302 -1.467 -2.232 66.619 Diagonalized sT*s matrix: sDSO 60.235 280.938 183.071 iso= 174.748 sPSO 6.376 -200.848 -44.960 iso= -79.811 --------------- --------------- --------------- Total 66.611 80.090 138.110 iso= 94.937 -------------- Nucleus 109C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 183.155 100.565 74.557 125.932 294.939 47.709 -39.706 -124.781 141.558 Paramagnetic contribution to the shielding tensor (ppm): -78.275 -88.588 -51.989 -116.137 -210.478 -33.733 70.645 140.516 -14.561 Total shielding tensor (ppm): 104.880 11.977 22.567 9.795 84.461 13.976 30.939 15.736 126.997 Diagonalized sT*s matrix: sDSO 245.502 175.575 198.575 iso= 206.551 sPSO -166.275 -88.494 -48.545 iso= -101.105 --------------- --------------- --------------- Total 79.226 87.081 150.031 iso= 105.446 -------------- Nucleus 111C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 95.991 24.957 -10.379 139.340 269.432 45.405 -48.556 -12.218 169.905 Paramagnetic contribution to the shielding tensor (ppm): -23.464 -41.051 24.689 -143.135 -148.286 -74.447 57.963 -16.513 -66.259 Total shielding tensor (ppm): 72.527 -16.094 14.309 -3.796 121.146 -29.042 9.407 -28.731 103.647 Diagonalized sT*s matrix: sDSO 116.842 233.351 185.135 iso= 178.443 sPSO -48.254 -150.237 -39.518 iso= -79.336 --------------- --------------- --------------- Total 68.588 83.114 145.618 iso= 99.106 -------------- Nucleus 112C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 157.797 0.795 53.163 111.867 284.056 1.676 -10.966 -13.928 139.666 Paramagnetic contribution to the shielding tensor (ppm): -80.922 -18.221 -49.205 -136.851 -186.274 -28.891 18.114 -9.480 -16.606 Total shielding tensor (ppm): 76.875 -17.426 3.958 -24.984 97.782 -27.215 7.148 -23.408 123.059 Diagonalized sT*s matrix: sDSO 261.621 137.563 182.335 iso= 193.839 sPSO -199.434 -44.768 -39.600 iso= -94.601 --------------- --------------- --------------- Total 62.187 92.795 142.735 iso= 99.239 -------------- Nucleus 113C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : -43.748 94.135 31.448 218.050 191.879 53.365 -21.128 42.661 136.258 Paramagnetic contribution to the shielding tensor (ppm): 140.986 -62.145 -12.626 -178.382 -81.898 -45.481 38.902 -42.947 -54.132 Total shielding tensor (ppm): 97.238 31.990 18.822 39.667 109.981 7.884 17.774 -0.286 82.126 Diagonalized sT*s matrix: sDSO -25.356 60.250 249.495 iso= 94.796 sPSO 85.594 25.293 -105.930 iso= 1.652 --------------- --------------- --------------- Total 60.237 85.543 143.565 iso= 96.448 -------------- Nucleus 114C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.778 84.973 -37.967 149.216 227.767 94.766 -198.257 -36.569 163.651 Paramagnetic contribution to the shielding tensor (ppm): -169.053 -115.177 53.022 -178.439 -104.006 -108.370 217.865 10.888 -91.146 Total shielding tensor (ppm): 80.725 -30.204 15.055 -29.223 123.761 -13.605 19.608 -25.681 72.505 Diagonalized sT*s matrix: sDSO 336.505 213.365 91.326 iso= 213.732 sPSO -277.964 -142.407 56.165 iso= -121.402 --------------- --------------- --------------- Total 58.541 70.958 147.492 iso= 92.330 -------------- Nucleus 115C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 145.817 121.969 42.131 96.640 115.716 26.130 12.821 98.830 178.951 Paramagnetic contribution to the shielding tensor (ppm): -22.304 -95.524 -31.477 -60.372 -30.251 -34.512 -1.132 -103.544 -93.809 Total shielding tensor (ppm): 123.513 26.444 10.654 36.267 85.465 -8.381 11.689 -4.714 85.142 Diagonalized sT*s matrix: sDSO 89.099 112.299 239.085 iso= 146.828 sPSO -26.828 -22.342 -97.194 iso= -48.788 --------------- --------------- --------------- Total 62.271 89.957 141.892 iso= 98.040 -------------- Nucleus 116C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 173.487 36.305 80.671 33.351 81.035 54.742 90.003 165.935 99.457 Paramagnetic contribution to the shielding tensor (ppm): -67.444 -40.003 -48.338 -39.569 -9.541 -39.909 -60.849 -151.220 8.376 Total shielding tensor (ppm): 106.042 -3.698 32.333 -6.218 71.494 14.833 29.154 14.715 107.833 Diagonalized sT*s matrix: sDSO 5.253 108.678 240.048 iso= 117.993 sPSO 54.155 -21.205 -101.560 iso= -22.870 --------------- --------------- --------------- Total 59.408 87.473 138.489 iso= 95.123 -------------- Nucleus 117C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 113.864 123.836 27.158 27.394 213.939 34.991 142.940 -75.816 192.852 Paramagnetic contribution to the shielding tensor (ppm): 12.716 -101.205 -26.473 -5.114 -144.131 -27.619 -147.640 74.586 -97.425 Total shielding tensor (ppm): 126.579 22.632 0.685 22.280 69.808 7.373 -4.700 -1.230 95.427 Diagonalized sT*s matrix: sDSO 164.277 185.537 170.841 iso= 173.551 sPSO -102.638 -89.758 -36.444 iso= -76.280 --------------- --------------- --------------- Total 61.638 95.779 134.397 iso= 97.271 -------------- Nucleus 118C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 254.949 31.340 35.797 5.132 269.542 -0.931 -7.082 -67.335 201.534 Paramagnetic contribution to the shielding tensor (ppm): -163.641 -44.676 -38.658 -18.851 -122.483 -6.758 8.504 53.190 -104.564 Total shielding tensor (ppm): 91.308 -13.336 -2.861 -13.719 147.059 -7.689 1.422 -14.145 96.970 Diagonalized sT*s matrix: sDSO 260.826 193.446 271.753 iso= 242.008 sPSO -173.828 -97.258 -119.602 iso= -130.229 --------------- --------------- --------------- Total 86.998 96.188 152.151 iso= 111.779 -------------- Nucleus 119C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.636 122.639 78.408 -0.944 209.250 -38.809 -8.073 -169.248 163.997 Paramagnetic contribution to the shielding tensor (ppm): -162.419 -108.833 -58.913 16.826 -105.771 47.229 26.594 174.725 -43.471 Total shielding tensor (ppm): 110.218 13.806 19.495 15.883 103.479 8.419 18.520 5.478 120.526 Diagonalized sT*s matrix: sDSO 128.230 302.730 214.924 iso= 215.295 sPSO -38.703 -198.942 -74.016 iso= -103.887 --------------- --------------- --------------- Total 89.527 103.788 140.908 iso= 111.408 -------------- Nucleus 120C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 193.695 -149.416 -20.781 58.690 398.487 110.852 -8.795 -85.493 74.388 Paramagnetic contribution to the shielding tensor (ppm): -75.871 172.325 33.209 -30.785 -302.032 -105.852 18.998 88.227 25.114 Total shielding tensor (ppm): 117.824 22.909 12.429 27.905 96.455 5.000 10.202 2.733 99.502 Diagonalized sT*s matrix: sDSO 371.477 99.609 195.483 iso= 222.190 sPSO -292.407 -3.064 -57.318 iso= -117.596 --------------- --------------- --------------- Total 79.071 96.545 138.166 iso= 104.594 -------------- Nucleus 121C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 418.007 65.893 3.525 -57.342 245.038 -24.477 -130.749 -61.028 296.608 Paramagnetic contribution to the shielding tensor (ppm): -313.389 -80.451 -11.421 47.399 -151.374 23.351 116.835 70.257 -184.117 Total shielding tensor (ppm): 104.618 -14.557 -7.897 -9.943 93.664 -1.126 -13.915 9.229 112.492 Diagonalized sT*s matrix: sDSO 294.776 297.294 367.584 iso= 319.885 sPSO -209.334 -195.905 -243.641 iso= -216.293 --------------- --------------- --------------- Total 85.442 101.389 123.943 iso= 103.591 -------------- Nucleus 122C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 108.480 -73.732 -15.621 160.035 345.306 137.740 -57.656 -48.152 65.264 Paramagnetic contribution to the shielding tensor (ppm): 23.960 92.308 24.629 -138.829 -238.435 -125.315 61.581 58.469 30.611 Total shielding tensor (ppm): 132.439 18.575 9.008 21.206 106.871 12.425 3.925 10.317 95.875 Diagonalized sT*s matrix: sDSO 118.998 206.264 193.788 iso= 173.016 sPSO -31.145 -104.748 -47.971 iso= -61.288 --------------- --------------- --------------- Total 87.853 101.516 145.817 iso= 111.728 -------------- Nucleus 123C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 315.743 138.109 98.449 53.064 173.912 -56.938 -156.504 -101.850 184.050 Paramagnetic contribution to the shielding tensor (ppm): -211.739 -142.888 -68.921 -60.395 -86.208 63.348 181.307 109.351 -52.750 Total shielding tensor (ppm): 104.004 -4.779 29.528 -7.331 87.704 6.409 24.802 7.502 131.301 Diagonalized sT*s matrix: sDSO 362.281 120.546 190.878 iso= 224.568 sPSO -283.663 -24.330 -42.704 iso= -116.899 --------------- --------------- --------------- Total 78.619 96.216 148.174 iso= 107.670 -------------- Nucleus 124C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 147.347 254.727 107.040 -51.195 -81.694 131.206 157.462 96.552 -10.564 Paramagnetic contribution to the shielding tensor (ppm): -46.477 -270.375 -121.168 41.398 171.077 -119.151 -169.532 -83.387 123.650 Total shielding tensor (ppm): 100.869 -15.648 -14.128 -9.797 89.382 12.055 -12.070 13.165 113.087 Diagonalized sT*s matrix: sDSO -2.525 113.658 -56.044 iso= 18.363 sPSO 83.129 -20.099 185.219 iso= 82.750 --------------- --------------- --------------- Total 80.604 93.559 129.175 iso= 101.113 -------------- Nucleus 125C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 292.027 -55.812 -9.307 10.356 361.341 -10.043 -85.224 -161.075 328.904 Paramagnetic contribution to the shielding tensor (ppm): -136.049 53.889 -12.135 -4.720 -225.048 15.878 64.305 168.136 -164.632 Total shielding tensor (ppm): 155.978 -1.924 -21.442 5.636 136.293 5.836 -20.919 7.061 164.272 Diagonalized sT*s matrix: sDSO 398.765 232.622 350.886 iso= 327.424 sPSO -267.163 -89.704 -168.862 iso= -175.243 --------------- --------------- --------------- Total 131.602 142.917 182.024 iso= 152.181 -------------- Nucleus 126C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 207.658 57.720 -2.573 60.322 244.232 3.965 -3.781 -56.159 249.487 Paramagnetic contribution to the shielding tensor (ppm): -74.853 -55.026 18.314 -49.912 -74.332 -15.883 11.470 47.319 -91.598 Total shielding tensor (ppm): 132.804 2.694 15.741 10.409 169.900 -11.917 7.689 -8.841 157.889 Diagonalized sT*s matrix: sDSO 188.117 243.589 269.671 iso= 233.792 sPSO -62.219 -84.764 -93.801 iso= -80.261 --------------- --------------- --------------- Total 125.898 158.825 175.870 iso= 153.531 -------------- Nucleus 127C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 259.397 45.477 -48.924 68.155 264.425 93.423 -130.344 -47.734 158.169 Paramagnetic contribution to the shielding tensor (ppm): -103.350 -53.966 37.756 -68.549 -114.976 -85.435 121.563 56.604 14.241 Total shielding tensor (ppm): 156.047 -8.489 -11.168 -0.394 149.449 7.988 -8.781 8.870 172.410 Diagonalized sT*s matrix: sDSO 279.320 157.337 245.334 iso= 227.330 sPSO -132.858 -5.977 -65.250 iso= -68.028 --------------- --------------- --------------- Total 146.462 151.359 180.084 iso= 159.302 -------------- Nucleus 128C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 299.959 -10.698 -60.889 49.345 335.633 65.163 -133.747 -89.494 240.638 Paramagnetic contribution to the shielding tensor (ppm): -152.634 -0.741 57.514 -60.696 -168.293 -80.294 128.489 80.706 -80.476 Total shielding tensor (ppm): 147.325 -11.439 -3.376 -11.351 167.340 -15.131 -5.258 -8.788 160.161 Diagonalized sT*s matrix: sDSO 246.132 342.301 287.796 iso= 292.077 sPSO -107.977 -183.488 -109.939 iso= -133.801 --------------- --------------- --------------- Total 138.156 158.813 177.857 iso= 158.275 -------------- Nucleus 129C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 293.784 0.299 36.988 -39.329 259.362 58.702 39.229 38.518 137.155 Paramagnetic contribution to the shielding tensor (ppm): -154.871 -9.409 -42.549 35.320 -98.141 -38.490 -40.139 -20.575 11.785 Total shielding tensor (ppm): 138.913 -9.110 -5.560 -4.009 161.221 20.212 -0.910 17.943 148.940 Diagonalized sT*s matrix: sDSO 132.462 295.769 262.070 iso= 230.100 sPSO 2.074 -157.730 -85.571 iso= -80.409 --------------- --------------- --------------- Total 134.536 138.039 176.500 iso= 149.691 -------------- Nucleus 130C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 368.520 106.433 106.604 -77.269 175.579 -54.371 -84.639 -34.402 166.041 Paramagnetic contribution to the shielding tensor (ppm): -223.162 -110.437 -103.972 76.408 0.779 62.565 83.137 38.240 -18.255 Total shielding tensor (ppm): 145.358 -4.004 2.632 -0.861 176.358 8.193 -1.503 3.838 147.786 Diagonalized sT*s matrix: sDSO 325.432 228.290 156.418 iso= 236.713 sPSO -180.787 -81.164 21.314 iso= -80.213 --------------- --------------- --------------- Total 144.645 147.126 177.731 iso= 156.501 -------------- Nucleus 131C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 180.761 49.058 -18.636 -23.277 129.074 52.344 106.192 88.597 211.202 Paramagnetic contribution to the shielding tensor (ppm): -51.082 -61.155 15.247 4.597 36.607 -56.275 -101.569 -101.093 -51.627 Total shielding tensor (ppm): 129.679 -12.097 -3.388 -18.680 165.682 -3.931 4.624 -12.496 159.575 Diagonalized sT*s matrix: sDSO 190.677 227.870 102.490 iso= 173.679 sPSO -66.820 -72.138 72.857 iso= -22.034 --------------- --------------- --------------- Total 123.857 155.732 175.347 iso= 151.645 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 11 H 28.166 9.635 12 H 29.627 3.443 13 H 29.065 2.801 14 H 28.478 12.249 15 H 25.752 4.317 16 H 28.427 11.181 17 H 28.689 9.441 18 H 29.459 4.656 19 H 29.273 8.872 20 H 29.265 6.406 21 H 29.733 6.056 22 H 30.017 6.788 23 H 29.692 6.393 24 H 28.947 10.712 25 H 24.103 4.014 26 H 17.910 12.284 132 H 29.406 20.087 133 H 28.409 21.279 134 H 26.382 27.577 135 H 27.139 24.204 136 H 28.344 21.024 137 H 28.942 16.913 138 H 27.966 26.157 139 H 29.514 19.718 140 H 29.274 21.163 141 H 29.952 21.367 142 H 29.743 19.880 143 H 29.408 20.222 144 H 29.126 19.483 145 H 29.222 19.212 146 H 31.550 12.857 147 H 30.221 16.368 148 H 31.873 16.334 149 H 29.927 16.134 150 H 30.887 18.405 151 H 30.601 19.980 152 H 31.599 18.468 153 H 27.809 2.280 154 H 27.453 2.687 155 H 28.148 5.193 156 H 27.248 2.334 157 H 27.438 4.027 158 H 28.176 3.890 159 H 27.324 3.862 160 H 27.248 6.902 161 H 26.541 8.873 162 H 26.740 8.171 163 H 27.205 8.531 164 H 26.790 7.154 165 H 27.202 7.838 166 H 27.013 8.108 167 H 26.080 4.275 168 H 26.386 4.296 169 H 26.808 4.135 170 H 26.735 4.892 171 H 26.094 4.107 172 H 25.607 6.403 173 H 26.764 3.757 174 H 26.256 5.582 175 H 25.664 2.763 176 H 26.012 3.989 177 H 26.358 3.707 178 H 26.992 4.200 179 H 27.101 5.119 180 H 24.351 10.850 181 H 27.338 4.469 182 H 27.300 5.298 183 H 27.610 4.484 184 H 28.051 3.689 185 H 27.348 4.796 186 H 27.348 4.785 187 H 27.396 4.112 188 H 26.863 5.350 189 H 27.316 5.908 190 H 27.281 5.006 191 H 27.707 7.906 192 H 26.779 3.847 193 H 27.195 6.818 194 H 27.591 6.987 195 H 26.508 3.699 196 H 27.695 4.632 197 H 27.139 10.360 198 H 26.369 6.505 199 H 27.431 4.930 200 H 27.587 5.285 201 H 27.317 9.373 202 H 28.556 5.893 203 H 27.050 6.644 204 H 28.246 8.159 205 H 27.113 4.929 206 H 27.805 6.490 207 H 27.482 5.303 208 H 27.827 3.901 209 H 27.459 3.744 210 H 27.799 4.742 211 H 27.179 6.239 212 H 27.251 8.755 213 H 27.830 6.216 214 H 26.550 7.703 215 H 27.387 4.428 216 H 27.850 2.350 217 H 27.148 3.691 218 H 26.900 6.290 219 H 27.473 6.579 220 H 27.011 6.935 221 H 27.318 3.693 222 H 27.124 4.972 223 H 29.405 6.800 224 H 30.565 5.539 225 H 29.374 10.040 226 H 29.656 7.188 227 H 29.837 10.279 228 H 30.115 6.652 229 H 29.504 7.864 230 H 30.236 7.256 231 H 29.826 9.175 232 H 29.575 8.141 233 H 30.387 7.286 234 H 29.594 7.868 235 H 29.971 4.733 236 H 28.945 7.187 237 H 29.360 6.922 238 H 29.890 10.309 239 H 29.706 6.779 240 H 30.046 4.391 241 H 28.910 4.719 242 H 29.995 9.111 243 H 29.905 7.349 0 C 138.195 23.302 1 C 142.451 23.064 2 C 3.737 216.167 3 C 46.374 125.572 4 C 36.282 178.639 5 C 156.818 34.297 6 C 45.155 124.991 7 C 151.520 33.606 8 C 158.497 18.872 9 C -27.756 -112.063 27 C 91.724 62.833 29 C 90.031 68.819 31 C 81.854 51.080 33 C 90.642 67.651 35 C 88.485 65.361 37 C 82.950 67.878 39 C 97.981 53.515 41 C 108.621 31.246 43 C 104.574 33.018 45 C 100.706 23.776 47 C 102.031 34.079 49 C 96.682 33.359 51 C 91.451 32.428 53 C 104.787 31.167 55 C 65.599 32.516 57 C 68.441 35.278 59 C 97.643 50.206 61 C 101.270 51.083 63 C 73.977 26.639 65 C 73.013 34.675 67 C 108.769 39.140 69 C 108.745 39.597 71 C 70.488 47.567 73 C 63.977 43.461 75 C 68.862 39.440 77 C 99.777 41.456 79 C 95.966 44.231 81 C 108.420 40.959 83 C 100.897 28.236 85 C 100.422 38.293 87 C 100.421 39.768 89 C 105.533 44.612 91 C 102.410 39.442 93 C 103.842 34.584 95 C 105.531 39.331 97 C 101.474 63.009 99 C 100.576 70.570 101 C 98.050 64.641 103 C 101.203 63.218 105 C 102.855 80.247 107 C 94.937 64.760 109 C 105.446 66.877 111 C 99.106 69.767 112 C 99.239 65.244 113 C 96.448 70.675 114 C 92.330 82.742 115 C 98.040 65.778 116 C 95.123 65.048 117 C 97.271 55.688 118 C 111.779 60.558 119 C 111.408 44.251 120 C 104.594 50.358 121 C 103.591 30.527 122 C 111.728 51.132 123 C 107.670 60.757 124 C 101.113 42.094 125 C 152.181 44.765 126 C 153.531 33.509 127 C 159.302 31.173 128 C 158.275 29.373 129 C 149.691 40.212 130 C 156.501 31.846 131 C 151.645 35.553 --------------------------------------------------------------------------- NMR Spectrum simulated based on computed shieldings and coupling constants --------------------------------------------------------------------------- NMR Shielding File: .\i_complexo_int_property.txt NMR Couplings File: .\i_complexo_int_property.txt Simulated spectrometer frequency : 400.00 MHz Corresponding spectrometer fieldstrength : 9.39 Tesla User-defined shielding reference value for nuclei of type 1 : 2.490000 ppm User-defined shielding reference value for nuclei of type 6 : 39.520000 ppm Lines coalesce below 1.0000 Hz difference Printlevel : 2 ----- NMR SPECTRUM ---------------------------------- ----------------------------------------------------- NMR Peaks for atom type 1, ref value 2.4900 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 11 -25.68 1.00 12 -27.14 1.00 13 -26.57 1.00 14 -25.99 1.00 15 -23.26 1.00 16 -25.94 1.00 17 -26.20 1.00 18 -26.97 1.00 19 -26.78 2.00 20 -26.77 1.00 21 -27.24 1.00 22 -27.53 1.00 23 -27.20 1.00 24 -26.46 2.00 25 -21.61 1.00 26 -15.42 1.00 132 -26.92 3.00 133 -25.92 1.00 134 -23.89 1.00 135 -24.65 2.00 136 -25.85 1.00 137 -26.45 1.00 138 -25.48 1.00 139 -27.02 1.00 141 -27.46 1.00 142 -27.25 1.00 144 -26.64 1.00 145 -26.73 1.00 146 -29.06 1.00 147 -27.73 1.00 148 -29.38 1.00 149 -27.44 1.00 150 -28.40 1.00 151 -28.11 1.00 152 -29.11 1.00 153 -25.32 1.00 154 -24.96 1.00 155 -25.66 1.00 156 -24.76 2.00 157 -24.95 1.00 158 -25.69 1.00 159 -24.83 1.00 161 -24.05 1.00 162 -24.25 1.00 163 -24.72 1.00 164 -24.30 1.00 165 -24.71 1.00 166 -24.52 2.00 167 -23.59 1.00 168 -23.90 1.00 169 -24.32 1.00 170 -24.25 1.00 171 -23.60 1.00 172 -23.12 1.00 173 -24.27 1.00 174 -23.77 1.00 175 -23.17 1.00 176 -23.52 1.00 177 -23.87 1.00 178 -24.50 1.00 179 -24.61 1.00 180 -21.86 1.00 181 -24.85 1.00 182 -24.81 1.00 183 -25.12 1.00 184 -25.56 1.00 185 -24.86 2.00 187 -24.91 1.00 188 -24.37 1.00 189 -24.83 3.00 190 -24.79 1.00 191 -25.22 1.00 192 -24.29 1.00 193 -24.70 1.00 194 -25.10 1.00 195 -24.02 1.00 196 -25.21 1.00 198 -23.88 1.00 199 -24.94 1.00 200 -25.10 1.00 202 -26.07 1.00 203 -24.56 1.00 204 -25.76 1.00 205 -24.62 1.00 206 -25.32 1.00 207 -24.99 1.00 208 -25.34 1.00 209 -24.97 1.00 210 -25.31 1.00 211 -24.69 1.00 212 -24.76 1.00 213 -25.34 1.00 214 -24.06 1.00 215 -24.90 1.00 216 -25.36 1.00 217 -24.66 1.00 218 -24.41 1.00 219 -24.98 1.00 222 -24.63 1.00 224 -28.08 1.00 225 -26.88 1.00 226 -27.17 1.00 227 -27.35 1.00 228 -27.63 1.00 229 -27.01 1.00 230 -27.75 1.00 231 -27.34 1.00 232 -27.08 1.00 233 -27.90 1.00 234 -27.10 1.00 235 -27.48 1.00 237 -26.87 1.00 238 -27.40 1.00 239 -27.22 1.00 240 -27.56 1.00 241 -26.42 1.00 242 -27.50 1.00 243 -27.42 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 39.5200 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 -98.67 1.00 1 -102.93 1.00 2 35.78 1.00 3 -6.85 1.00 4 3.24 1.00 5 -117.30 1.00 6 -5.64 1.00 7 -112.00 1.00 8 -118.98 1.00 9 67.28 1.00 27 -52.20 1.00 29 -50.51 1.00 31 -42.33 1.00 33 -51.12 1.00 35 -48.97 1.00 37 -43.43 1.00 39 -58.46 1.00 41 -69.10 1.00 43 -65.05 1.00 45 -61.19 1.00 47 -62.51 1.00 49 -57.16 1.00 51 -51.93 1.00 53 -65.27 1.00 55 -26.08 1.00 57 -28.92 1.00 59 -58.12 1.00 61 -61.75 1.00 63 -34.46 1.00 65 -33.49 1.00 67 -69.25 1.00 69 -69.22 1.00 71 -30.97 1.00 73 -24.46 1.00 75 -29.34 1.00 77 -60.26 1.00 79 -56.45 1.00 81 -68.90 1.00 83 -61.38 1.00 85 -60.90 2.00 89 -66.01 2.00 91 -62.89 1.00 93 -64.32 1.00 97 -61.95 1.00 99 -61.06 1.00 101 -58.53 1.00 103 -61.68 1.00 105 -63.33 1.00 107 -55.42 1.00 109 -65.93 1.00 111 -59.59 1.00 112 -59.72 1.00 113 -56.93 1.00 114 -52.81 1.00 115 -58.52 1.00 116 -55.60 1.00 117 -57.75 1.00 118 -72.26 1.00 119 -71.89 1.00 120 -65.07 1.00 121 -64.07 1.00 122 -72.21 1.00 123 -68.15 1.00 124 -61.59 1.00 125 -112.66 1.00 126 -114.01 1.00 127 -119.78 1.00 128 -118.76 1.00 129 -110.17 1.00 130 -116.98 1.00 131 -112.13 1.00 ----------------------------------------------------- time for NMR spectrum: 0.039 s (diag took 0.000 s) Maximum memory used throughout the entire EPRNMR-calculation: 22360.7 MB Timings for individual modules: Sum of individual times ... 201958.835 sec (=3365.981 min) GTO integral calculation ... 2267.387 sec (= 37.790 min) 1.1 % SCF iterations ... 121759.890 sec (=2029.332 min) 60.3 % EPR/NMR calculation ... 77931.558 sec (=1298.859 min) 38.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 2 days 8 hours 6 minutes 12 seconds 619 msec

sobereva · 2024-07-22 18:57:49

I can normally plot NMR spectrum using your output file (simply inputting 11, then 7, then 0).
If your Multiwfn version is not the latest one, please update Multiwfn first.
If you run ORCA under Powershell, you should change encoding of the output file from the default UTF16 to UTF-8 or Unicode, otherwise Multiwfn cannot load any information from it.

ossopmac · 2024-07-23 21:48:47

Hello Tian, thanks for your reply.

Should I run again the input, or just change the encode?

sobereva · 2024-07-25 13:12:03

You do not need to rerun, just change the encoding of the output file (using such as Ultraedit, you can also use google to find other ways).

ossopmac · 2024-07-29 21:39:54

Worked like a charm, thanks!

Multiwfn forum

#12024-07-17 19:03:51

MultiWFN crashing while plotting NMR spectra

#22024-07-18 13:10:32

Re: MultiWFN crashing while plotting NMR spectra

#32024-07-18 18:15:50

Re: MultiWFN crashing while plotting NMR spectra

#42024-07-19 11:56:20

Re: MultiWFN crashing while plotting NMR spectra

#52024-07-22 18:23:21

Re: MultiWFN crashing while plotting NMR spectra

#62024-07-22 18:57:49

Re: MultiWFN crashing while plotting NMR spectra

#72024-07-23 21:48:47

Re: MultiWFN crashing while plotting NMR spectra

#82024-07-25 13:12:03

Re: MultiWFN crashing while plotting NMR spectra

#92024-07-29 21:39:54

Re: MultiWFN crashing while plotting NMR spectra

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