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#1 Re: Multiwfn and wavefunction analysis » MultiWFN crashing while plotting NMR spectra » 2024-07-29 21:39:54
Worked like a charm, thanks!
#2 Re: Multiwfn and wavefunction analysis » MultiWFN crashing while plotting NMR spectra » 2024-07-23 21:48:47
Hello Tian, thanks for your reply.
Should I run again the input, or just change the encode?
#3 Re: Multiwfn and wavefunction analysis » MultiWFN crashing while plotting NMR spectra » 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 29.744289 22.638919
141 H 1.0000 0 1.008 22.638919 44.389667 25.492406
142 H 1.0000 0 1.008 47.564407 30.273413 32.068652
143 H 1.0000 0 1.008 25.397919 42.877886 35.980386
144 H 1.0000 0 1.008 42.991270 34.619783 42.329865
145 H 1.0000 0 1.008 33.731611 40.836982 44.503050
146 H 1.0000 0 1.008 31.822988 51.986366 15.703624
147 H 1.0000 0 1.008 38.418132 38.437030 12.869035
148 H 1.0000 0 1.008 35.696927 58.109079 29.196269
149 H 1.0000 0 1.008 38.739386 44.030619 29.101782
150 H 1.0000 0 1.008 42.499941 55.633537 32.257625
151 H 1.0000 0 1.008 56.294942 42.613324 39.892119
152 H 1.0000 0 1.008 46.827414 50.039948 47.999044
153 H 1.0000 0 1.008 38.021290 35.904797 19.728741
154 H 1.0000 0 1.008 29.347447 42.121996 21.013755
155 H 1.0000 0 1.008 46.770722 35.526851 25.908145
156 H 1.0000 0 1.008 27.967947 49.076188 29.706495
157 H 1.0000 0 1.008 48.206914 37.114221 36.963043
158 H 1.0000 0 1.008 31.539529 47.054181 39.419687
159 H 1.0000 0 1.008 41.441694 43.161345 43.029064
160 H 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
O 44 28 15 2.429423799999 144.95683832 235.52036559
C 53 41 40 1.444749113168 34.63165328 86.94177088
O 64 31 30 2.449918365987 92.60160120 98.64507398
C 39 38 18 1.428670710836 112.98883699 191.37453593
O 48 32 12 2.477942695060 146.08417971 246.04020682
C 51 35 34 1.460958589420 94.21154093 210.59953251
O 72 51 35 2.441372564768 151.68793066 125.53495993
C 53 41 40 1.447480569818 90.08949658 218.34021667
O 52 36 26 2.406553552282 144.47781253 239.28360895
C 55 40 27 1.387119317146 34.44408524 327.92444471
O 76 39 38 2.423943068638 94.30742376 92.54874923
C 71 56 29 1.432619977524 35.62260896 130.47972261
O 60 43 29 2.425592711071 88.75986814 170.85787182
C 73 44 28 1.435444182126 35.62054534 0.03448659
O 62 45 33 2.546016496412 92.76629636 179.68107214
C 75 64 31 1.450586088448 35.14076939 113.27724762
O 68 47 31 2.480544295109 95.30518955 175.53116251
C 77 48 32 1.457875166124 34.37888876 1.38484795
O 70 49 37 2.450020408078 132.49088383 111.16117849
C 79 72 51 1.426253834351 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 60 43 1.439062194625 150.86388062 219.75899349
C 87 62 45 1.425587598150 139.53048182 209.89565789
C 89 68 47 1.440312466099 142.46944742 228.07359039
C 91 70 49 1.444229898596 138.12021196 18.39793331
C 93 78 51 1.443641229669 141.33075360 149.59032074
C 95 80 53 1.426394054951 96.99104881 6.02304205
C 97 82 55 1.443121616497 149.52107030 214.98891006
C 112 85 60 1.450068963877 112.42689174 182.99051822
C 101 87 62 1.376190393805 50.02973843 166.01433476
C 103 89 68 1.413117121827 23.92913331 94.44153896
C 105 23 9 1.401249442462 126.11545968 314.87499372
C 107 93 78 1.382244551445 25.64245682 123.35944160
C 109 95 80 1.425868156598 24.71567286 152.80992397
C 111 97 82 1.438401890989 57.04930256 147.78717369
C 119 112 85 1.532090075681 109.94115908 274.79277860
C 120 101 87 1.575848977536 112.57398773 200.53316785
C 121 103 89 1.538375766840 106.14511033 240.44713355
C 122 105 23 1.553351215920 109.13529477 127.22001783
C 123 107 93 1.560576816437 110.04887296 236.51472430
C 124 109 95 1.545768417325 108.75350025 245.48644140
C 125 111 97 1.528332424573 106.43295516 255.95402009
H 57 42 30 0.957392291592 111.10785272 339.44731176
H 59 44 28 0.969639108122 99.75992290 315.03580697
H 61 46 34 0.962756459340 101.78582261 283.18574889
H 63 48 32 0.961821189203 107.89295378 299.88163171
H 65 50 38 0.961977130705 103.54376671 315.19465073
H 67 52 36 0.959270556204 107.61453993 290.75240533
H 69 54 40 0.944139820154 106.57295138 303.40519496
H 71 56 29 0.963379468330 137.42783871 156.76699232
H 73 44 28 0.963535157636 121.02229634 313.10734455
H 75 64 31 0.956974398822 136.43801770 140.58340029
H 77 48 32 0.960104161016 88.08021493 236.42739322
H 79 72 51 0.956085770211 141.71208744 17.24914071
H 81 52 36 0.963223753860 87.57204076 245.29620481
H 83 76 39 0.969226495717 140.07189884 145.39522696
H 99 85 112 0.968039255402 102.12703622 24.08699137
H 101 87 62 0.951472542956 68.47525610 294.10713105
H 103 89 68 0.950946896519 91.77193437 227.09333140
H 105 23 9 0.960520692125 32.26138100 239.34710194
H 107 93 78 0.966488489326 138.68054474 142.12735611
H 109 95 80 0.961977130705 109.59589692 243.69132262
H 111 97 82 0.958853482029 156.80774352 113.02854024
H 28 15 2 1.106616464725 161.02357509 206.65241370
H 30 24 9 1.104671896990 163.87227718 129.91622600
H 32 12 1 1.119330156835 177.01065861 260.38438937
H 34 25 9 1.115974910112 155.30186440 295.45991595
H 36 26 7 1.115885298765 150.18687199 193.85996023
H 38 18 6 1.108873302050 149.95445352 24.47134087
H 40 27 10 1.106390527797 149.19284360 43.61083775
H 42 30 24 1.111305538545 104.29532417 5.82168329
H 44 28 15 1.102088925632 105.41170439 354.60528238
H 46 34 25 1.106977867891 105.18911048 15.85910335
H 48 32 12 1.111305538545 102.64093773 359.73051844
H 50 38 18 1.111935249913 104.96824389 334.56417108
H 52 36 26 1.104309739158 110.95769717 356.04834311
H 54 40 27 1.098271369016 112.34900362 18.63095495
H 56 29 28 1.107068200248 104.46929691 25.62861460
H 58 45 33 1.110000000000 105.44987658 240.55092980
H 60 43 29 1.113058848399 112.28452640 27.29491890
H 62 45 33 1.103313192163 105.57468655 41.24962288
H 64 31 30 1.104264461078 111.18942666 9.45033879
H 66 49 37 1.104943437466 115.53770352 238.07278394
H 68 47 31 1.112969002264 100.01920119 43.37260169
H 70 49 37 1.107700320484 105.27459203 20.90484076
H 72 51 35 1.108602724153 113.12410517 243.55446607
H 74 53 41 1.109684639886 112.37920201 235.52838942
H 76 39 38 1.102633211907 112.54563021 354.43599614
H 78 51 35 1.110720486891 106.86578420 28.44937943
H 80 53 41 1.113103768748 109.40087797 22.25795143
H 27 10 7 1.076764598229 135.85000639 192.26641679
H 84 71 56 1.110585431203 102.50126992 114.14546746
H 86 73 44 1.117407714310 102.92243136 240.12500185
H 88 75 64 1.121160113454 110.69736310 121.02864887
H 90 77 48 1.100590750461 108.18312885 241.66599363
H 92 79 72 1.117765628385 110.75319081 112.50965432
H 94 81 52 1.120446339634 107.35171863 242.94328129
H 96 83 76 1.111665417291 104.79406620 112.48003704
H 98 85 60 1.112384825499 107.82363400 237.92774273
H 98 85 60 1.108873302050 109.77014990 119.34439062
H 100 87 62 1.117362966990 108.35952502 230.53852362
H 100 87 62 1.109819805194 106.93477557 116.25281246
H 102 89 68 1.117765628385 113.60067901 242.59988293
H 102 89 68 1.105350623106 106.73299601 118.22829361
H 104 91 70 1.112699420329 108.24810345 245.20104559
H 104 91 70 1.111305538545 103.26635904 122.19986013
H 106 93 78 1.110900535602 108.77712398 231.76121789
H 106 93 78 1.100590750461 115.40523292 118.69687217
H 108 95 80 1.105305387664 104.98490902 243.43488130
H 108 95 80 1.118749301676 107.35659625 120.98278710
H 110 97 82 1.113687568396 116.72689655 230.28809422
H 110 97 82 1.112969002264 108.02465542 117.54497419
H 112 85 60 1.109008566243 109.44542675 58.40112530
H 112 85 60 1.116154111223 106.56363715 307.82069374
H 113 87 62 1.109459327781 103.96523350 75.75822479
H 113 87 62 1.119776763467 108.93102469 322.90140615
H 114 89 68 1.104536101719 111.71466623 351.77804469
H 114 89 68 1.106842355532 105.79369314 234.72283109
H 115 91 70 1.113642671596 114.21163187 76.43559795
H 115 91 70 1.115347479488 120.84108921 321.46893384
H 116 93 78 1.103902169578 106.29320796 32.85623235
H 116 93 78 1.106435718874 106.28849428 268.67448561
H 117 95 80 1.116601988177 112.38691572 25.60818235
H 117 95 80 1.113822247937 101.86289705 269.68578959
H 118 97 82 1.103222552344 103.31262603 90.16889057
H 118 97 82 1.104807675571 105.48592846 321.18178606
H 119 112 85 1.102270384252 113.28332365 36.64084914
H 120 101 87 1.107564896518 107.23053127 87.26962255
H 121 103 89 1.112924076476 103.14665929 125.10825226
H 122 105 23 1.115616421536 113.35830624 6.78255067
H 123 107 93 1.114360803331 111.02386772 117.81955697
H 124 109 95 1.108963480012 116.39704593 133.49247888
H 125 111 97 1.118615215344 107.92835188 141.75670833
H 126 119 112 1.103131905078 111.29163224 71.16187561
H 126 119 112 1.111800341788 116.50587631 305.26811076
H 126 119 112 1.116870628139 106.79385399 179.34015646
H 127 120 101 1.117228714275 104.69118159 72.31078118
H 127 120 101 1.108377192115 111.62190232 309.68170818
H 127 120 101 1.111305538545 109.37582249 190.65884097
H 128 121 103 1.110225202380 118.25749221 188.10276629
H 128 121 103 1.108557621416 111.86794941 70.17325415
H 128 121 103 1.113822247937 106.73192207 314.43757808
H 129 122 105 1.108647825055 103.89995258 285.83845419
H 129 122 105 1.100272693472 112.19741336 174.52380644
H 129 122 105 1.109684639886 113.01390443 49.38015246
H 130 123 107 1.106028932714 115.26556116 293.66420219
H 130 123 107 1.119642800182 109.64418793 174.64244786
H 130 123 107 1.109279045146 107.57787928 60.21731506
H 131 124 109 1.108377192115 107.70006465 294.44562883
H 131 124 109 1.113732463386 111.48717983 180.36562664
H 131 124 109 1.118212859880 118.15475801 55.69243489
H 132 125 111 1.122586299578 109.61668897 65.66947061
H 132 125 111 1.119464157533 108.36301164 302.88659104
H 132 125 111 1.106390527797 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 96.99104881 6.02304205
C 97 82 55 2.727104633120 149.52107030 214.98891006
C 112 85 60 2.740233217027 112.42689174 182.99051822
C 101 87 62 2.600622952424 50.02973843 166.01433476
C 103 89 68 2.670404355408 23.92913331 94.44153896
C 105 23 9 2.647977691563 126.11545968 314.87499372
C 107 93 78 2.612063652336 25.64245682 123.35944160
C 109 95 80 2.694500319049 24.71567286 152.80992397
C 111 97 82 2.718185644483 57.04930256 147.78717369
C 119 112 85 2.895230655536 109.94115908 274.79277860
C 120 101 87 2.977922995962 112.57398773 200.53316785
C 121 103 89 2.907108890388 106.14511033 240.44713355
C 122 105 23 2.935408387882 109.13529477 127.22001783
C 123 107 93 2.949062794012 110.04887296 236.51472430
C 124 109 95 2.921078975209 108.75350025 245.48644140
C 125 111 97 2.888129724034 106.43295516 255.95402009
H 57 42 30 1.809209233836 111.10785272 339.44731176
H 59 44 28 1.832352363091 99.75992290 315.03580697
H 61 46 34 1.819346041815 101.78582261 283.18574889
H 63 48 32 1.817578637396 107.89295378 299.88163171
H 65 50 38 1.817873324128 103.54376671 315.19465073
H 67 52 36 1.812758639560 107.61453993 290.75240533
H 69 54 40 1.784165692220 106.57295138 303.40519496
H 71 56 29 1.820523358187 137.42783871 156.76699232
H 73 44 28 1.820817568336 121.02229634 313.10734455
H 75 64 31 1.808419530947 136.43801770 140.58340029
H 77 48 32 1.814333924358 88.08021493 236.42739322
H 79 72 51 1.806740266238 141.71208744 17.24914071
H 81 52 36 1.820229100483 87.57204076 245.29620481
H 83 76 39 1.831572638645 140.07189884 145.39522696
H 99 85 112 1.829329079596 102.12703622 24.08699137
H 101 87 62 1.798022530133 68.47525610 294.10713105
H 103 89 68 1.797029202324 91.77193437 227.09333140
H 105 23 9 1.815121054080 32.26138100 239.34710194
H 107 93 78 1.826398556414 138.68054474 142.12735611
H 109 95 80 1.817873324128 109.59589692 243.69132262
H 111 97 82 1.811970483592 156.80774352 113.02854024
H 28 15 2 2.091202053618 161.02357509 206.65241370
H 30 24 9 2.087527353151 163.87227718 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 -19.122396 -520.3468
39 2.0000 -19.120493 -520.2951
40 2.0000 -19.120339 -520.2909
41 2.0000 -19.116226 -520.1789
42 2.0000 -19.109562 -519.9976
43 2.0000 -10.304335 -280.3952
44 2.0000 -10.295155 -280.1454
45 2.0000 -10.293037 -280.0878
46 2.0000 -10.292559 -280.0748
47 2.0000 -10.290381 -280.0155
48 2.0000 -10.284200 -279.8473
49 2.0000 -10.282908 -279.8122
50 2.0000 -10.256155 -279.0842
51 2.0000 -10.255800 -279.0745
52 2.0000 -10.252907 -278.9958
53 2.0000 -10.249716 -278.9089
54 2.0000 -10.249255 -278.8964
55 2.0000 -10.249205 -278.8951
56 2.0000 -10.248679 -278.8807
57 2.0000 -10.246639 -278.8252
58 2.0000 -10.246561 -278.8231
59 2.0000 -10.244159 -278.7577
60 2.0000 -10.242727 -278.7188
61 2.0000 -10.242378 -278.7093
62 2.0000 -10.240766 -278.6654
63 2.0000 -10.239801 -278.6391
64 2.0000 -10.239347 -278.6268
65 2.0000 -10.238866 -278.6137
66 2.0000 -10.238110 -278.5931
67 2.0000 -10.238045 -278.5914
68 2.0000 -10.237756 -278.5835
69 2.0000 -10.237353 -278.5725
70 2.0000 -10.237225 -278.5691
71 2.0000 -10.236048 -278.5370
72 2.0000 -10.233711 -278.4734
73 2.0000 -10.232512 -278.4408
74 2.0000 -10.231800 -278.4214
75 2.0000 -10.230878 -278.3963
76 2.0000 -10.230623 -278.3894
77 2.0000 -10.230504 -278.3862
78 2.0000 -10.229541 -278.3600
79 2.0000 -10.228785 -278.3394
80 2.0000 -10.228753 -278.3385
81 2.0000 -10.226560 -278.2788
82 2.0000 -10.226154 -278.2678
83 2.0000 -10.225835 -278.2591
84 2.0000 -10.225760 -278.2571
85 2.0000 -10.224914 -278.2341
86 2.0000 -10.222844 -278.1777
87 2.0000 -10.221853 -278.1508
88 2.0000 -10.221583 -278.1434
89 2.0000 -10.220393 -278.1110
90 2.0000 -10.220238 -278.1068
91 2.0000 -10.219064 -278.0749
92 2.0000 -10.218893 -278.0702
93 2.0000 -10.215523 -277.9785
94 2.0000 -10.214216 -277.9430
95 2.0000 -10.213085 -277.9122
96 2.0000 -10.212719 -277.9022
97 2.0000 -10.211414 -277.8667
98 2.0000 -10.210667 -277.8464
99 2.0000 -10.209853 -277.8242
100 2.0000 -10.208562 -277.7891
101 2.0000 -10.181972 -277.0655
102 2.0000 -10.176265 -276.9102
103 2.0000 -10.174837 -276.8714
104 2.0000 -10.172934 -276.8196
105 2.0000 -10.172897 -276.8186
106 2.0000 -10.172861 -276.8176
107 2.0000 -10.172135 -276.7979
108 2.0000 -10.171685 -276.7856
109 2.0000 -10.169045 -276.7138
110 2.0000 -10.168061 -276.6870
111 2.0000 -10.158625 -276.4302
112 2.0000 -10.158163 -276.4177
113 2.0000 -10.157165 -276.3905
114 2.0000 -10.154383 -276.3148
115 2.0000 -10.144259 -276.0393
116 2.0000 -1.102191 -29.9921
117 2.0000 -1.100104 -29.9354
118 2.0000 -1.097177 -29.8557
119 2.0000 -1.094843 -29.7922
120 2.0000 -1.093424 -29.7536
121 2.0000 -1.086821 -29.5739
122 2.0000 -1.085890 -29.5486
123 2.0000 -1.062685 -28.9171
124 2.0000 -1.060602 -28.8605
125 2.0000 -1.058161 -28.7940
126 2.0000 -1.051358 -28.6089
127 2.0000 -1.051052 -28.6006
128 2.0000 -1.049870 -28.5684
129 2.0000 -1.047874 -28.5141
130 2.0000 -1.043097 -28.3841
131 2.0000 -1.042203 -28.3598
132 2.0000 -1.039104 -28.2755
133 2.0000 -1.038593 -28.2616
134 2.0000 -1.037987 -28.2451
135 2.0000 -1.035731 -28.1837
136 2.0000 -1.033820 -28.1317
137 2.0000 -1.031494 -28.0684
138 2.0000 -1.030754 -28.0483
139 2.0000 -1.030475 -28.0407
140 2.0000 -1.029620 -28.0174
141 2.0000 -1.027786 -27.9675
142 2.0000 -1.027324 -27.9549
143 2.0000 -1.026181 -27.9238
144 2.0000 -1.025671 -27.9099
145 2.0000 -1.023308 -27.8456
146 2.0000 -1.022320 -27.8187
147 2.0000 -1.020773 -27.7767
148 2.0000 -1.019452 -27.7407
149 2.0000 -1.017421 -27.6854
150 2.0000 -1.017200 -27.6794
151 2.0000 -1.016699 -27.6658
152 2.0000 -1.015168 -27.6241
153 2.0000 -1.014769 -27.6133
154 2.0000 -1.012614 -27.5546
155 2.0000 -1.011515 -27.5247
156 2.0000 -1.008524 -27.4433
157 2.0000 -1.005150 -27.3515
158 2.0000 -1.003378 -27.3033
159 2.0000 -0.842663 -22.9300
160 2.0000 -0.821679 -22.3590
161 2.0000 -0.817724 -22.2514
162 2.0000 -0.816226 -22.2106
163 2.0000 -0.814931 -22.1754
164 2.0000 -0.810544 -22.0560
165 2.0000 -0.809395 -22.0248
166 2.0000 -0.806970 -21.9588
167 2.0000 -0.804899 -21.9024
168 2.0000 -0.789769 -21.4907
169 2.0000 -0.788386 -21.4531
170 2.0000 -0.787282 -21.4230
171 2.0000 -0.784916 -21.3586
172 2.0000 -0.781906 -21.2767
173 2.0000 -0.776730 -21.1359
174 2.0000 -0.775763 -21.1096
175 2.0000 -0.768927 -20.9236
176 2.0000 -0.766426 -20.8555
177 2.0000 -0.764119 -20.7927
178 2.0000 -0.762395 -20.7458
179 2.0000 -0.761466 -20.7206
180 2.0000 -0.760322 -20.6894
181 2.0000 -0.752689 -20.4817
182 2.0000 -0.746418 -20.3111
183 2.0000 -0.719341 -19.5743
184 2.0000 -0.718859 -19.5612
185 2.0000 -0.715889 -19.4803
186 2.0000 -0.711905 -19.3719
187 2.0000 -0.707960 -19.2646
188 2.0000 -0.704857 -19.1801
189 2.0000 -0.700438 -19.0599
190 2.0000 -0.695243 -18.9185
191 2.0000 -0.690154 -18.7800
192 2.0000 -0.687603 -18.7106
193 2.0000 -0.678936 -18.4748
194 2.0000 -0.676921 -18.4200
195 2.0000 -0.673568 -18.3287
196 2.0000 -0.673123 -18.3166
197 2.0000 -0.670526 -18.2460
198 2.0000 -0.669100 -18.2071
199 2.0000 -0.665844 -18.1185
200 2.0000 -0.665390 -18.1062
201 2.0000 -0.659503 -17.9460
202 2.0000 -0.656026 -17.8514
203 2.0000 -0.654981 -17.8230
204 2.0000 -0.651187 -17.7197
205 2.0000 -0.648068 -17.6348
206 2.0000 -0.644469 -17.5369
207 2.0000 -0.636706 -17.3257
208 2.0000 -0.623456 -16.9651
209 2.0000 -0.622181 -16.9304
210 2.0000 -0.620264 -16.8782
211 2.0000 -0.618832 -16.8393
212 2.0000 -0.617425 -16.8010
213 2.0000 -0.614545 -16.7226
214 2.0000 -0.612022 -16.6540
215 2.0000 -0.604678 -16.4541
216 2.0000 -0.603290 -16.4164
217 2.0000 -0.599137 -16.3033
218 2.0000 -0.594107 -16.1665
219 2.0000 -0.591369 -16.0920
220 2.0000 -0.590925 -16.0799
221 2.0000 -0.589170 -16.0321
222 2.0000 -0.588539 -16.0150
223 2.0000 -0.587407 -15.9842
224 2.0000 -0.586872 -15.9696
225 2.0000 -0.586042 -15.9470
226 2.0000 -0.584465 -15.9041
227 2.0000 -0.581185 -15.8148
228 2.0000 -0.578823 -15.7506
229 2.0000 -0.573284 -15.5999
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1818 0.0000 1.463201 39.8157
1819 0.0000 1.464779 39.8587
1820 0.0000 1.465579 39.8804
1821 0.0000 1.466841 39.9148
1822 0.0000 1.467308 39.9275
1823 0.0000 1.468872 39.9700
1824 0.0000 1.470264 40.0079
1825 0.0000 1.472250 40.0620
1826 0.0000 1.472454 40.0675
1827 0.0000 1.473669 40.1006
1828 0.0000 1.474583 40.1254
1829 0.0000 1.475483 40.1499
1830 0.0000 1.476243 40.1706
1831 0.0000 1.476859 40.1874
1832 0.0000 1.478673 40.2367
1833 0.0000 1.479163 40.2501
1834 0.0000 1.481025 40.3007
1835 0.0000 1.482593 40.3434
1836 0.0000 1.483321 40.3632
1837 0.0000 1.483450 40.3667
1838 0.0000 1.483982 40.3812
1839 0.0000 1.486205 40.4417
1840 0.0000 1.487355 40.4730
1841 0.0000 1.488263 40.4977
1842 0.0000 1.488957 40.5166
1843 0.0000 1.489990 40.5447
1844 0.0000 1.491218 40.5781
1845 0.0000 1.491958 40.5982
1846 0.0000 1.493150 40.6307
1847 0.0000 1.494918 40.6788
1848 0.0000 1.495431 40.6927
1849 0.0000 1.496922 40.7333
1850 0.0000 1.498061 40.7643
1851 0.0000 1.499712 40.8092
1852 0.0000 1.500650 40.8348
1853 0.0000 1.502101 40.8743
1854 0.0000 1.503117 40.9019
1855 0.0000 1.504696 40.9449
1856 0.0000 1.505570 40.9686
1857 0.0000 1.506908 41.0051
1858 0.0000 1.508886 41.0589
1859 0.0000 1.509222 41.0680
1860 0.0000 1.510653 41.1069
1861 0.0000 1.511573 41.1320
1862 0.0000 1.512095 41.1462
1863 0.0000 1.515135 41.2289
1864 0.0000 1.516691 41.2713
1865 0.0000 1.516811 41.2745
1866 0.0000 1.518421 41.3183
1867 0.0000 1.518906 41.3315
1868 0.0000 1.520724 41.3810
1869 0.0000 1.521020 41.3891
1870 0.0000 1.522485 41.4289
1871 0.0000 1.524444 41.4822
1872 0.0000 1.525226 41.5035
1873 0.0000 1.526087 41.5269
1874 0.0000 1.526209 41.5303
1875 0.0000 1.527415 41.5631
1876 0.0000 1.527826 41.5743
1877 0.0000 1.529492 41.6196
1878 0.0000 1.530927 41.6586
1879 0.0000 1.532152 41.6920
1880 0.0000 1.534322 41.7510
1881 0.0000 1.535712 41.7888
1882 0.0000 1.536790 41.8182
1883 0.0000 1.537663 41.8419
1884 0.0000 1.539027 41.8791
1885 0.0000 1.540596 41.9218
1886 0.0000 1.541366 41.9427
1887 0.0000 1.542527 41.9743
1888 0.0000 1.543878 42.0110
1889 0.0000 1.544791 42.0359
1890 0.0000 1.545642 42.0591
1891 0.0000 1.546720 42.0884
1892 0.0000 1.548478 42.1362
1893 0.0000 1.551487 42.2181
1894 0.0000 1.551635 42.2221
1895 0.0000 1.552940 42.2576
1896 0.0000 1.554730 42.3063
1897 0.0000 1.556069 42.3428
1898 0.0000 1.557899 42.3926
1899 0.0000 1.559655 42.4404
1900 0.0000 1.561254 42.4839
1901 0.0000 1.562707 42.5234
1902 0.0000 1.563157 42.5357
1903 0.0000 1.564948 42.5844
1904 0.0000 1.565726 42.6056
1905 0.0000 1.566234 42.6194
1906 0.0000 1.568892 42.6917
1907 0.0000 1.569534 42.7092
1908 0.0000 1.570959 42.7480
1909 0.0000 1.572524 42.7905
1910 0.0000 1.573313 42.8120
1911 0.0000 1.574806 42.8527
1912 0.0000 1.577680 42.9309
1913 0.0000 1.579211 42.9725
1914 0.0000 1.579803 42.9886
1915 0.0000 1.580829 43.0166
1916 0.0000 1.582444 43.0605
1917 0.0000 1.583541 43.0903
1918 0.0000 1.584227 43.1090
1919 0.0000 1.585604 43.1465
1920 0.0000 1.587029 43.1852
1921 0.0000 1.587755 43.2050
1922 0.0000 1.590930 43.2914
1923 0.0000 1.591264 43.3005
1924 0.0000 1.592434 43.3323
1925 0.0000 1.592905 43.3451
1926 0.0000 1.594386 43.3854
1927 0.0000 1.597610 43.4732
1928 0.0000 1.598440 43.4958
1929 0.0000 1.599380 43.5213
1930 0.0000 1.601313 43.5739
1931 0.0000 1.602634 43.6099
1932 0.0000 1.604010 43.6473
1933 0.0000 1.605234 43.6806
1934 0.0000 1.606271 43.7089
1935 0.0000 1.608170 43.7605
1936 0.0000 1.609216 43.7890
1937 0.0000 1.609508 43.7969
1938 0.0000 1.610809 43.8324
1939 0.0000 1.612998 43.8919
1940 0.0000 1.614111 43.9222
1941 0.0000 1.615866 43.9699
1942 0.0000 1.616123 43.9769
1943 0.0000 1.618758 44.0486
1944 0.0000 1.619615 44.0720
1945 0.0000 1.621943 44.1353
1946 0.0000 1.622240 44.1434
1947 0.0000 1.623170 44.1687
1948 0.0000 1.623942 44.1897
1949 0.0000 1.625490 44.2318
1950 0.0000 1.627971 44.2993
1951 0.0000 1.629085 44.3297
1952 0.0000 1.629825 44.3498
1953 0.0000 1.631677 44.4002
1954 0.0000 1.633286 44.4440
1955 0.0000 1.633621 44.4531
1956 0.0000 1.634812 44.4855
1957 0.0000 1.635812 44.5127
1958 0.0000 1.638314 44.5808
1959 0.0000 1.639037 44.6005
1960 0.0000 1.640742 44.6469
1961 0.0000 1.641197 44.6592
1962 0.0000 1.641764 44.6747
1963 0.0000 1.642658 44.6990
1964 0.0000 1.645482 44.7758
1965 0.0000 1.646201 44.7954
1966 0.0000 1.647936 44.8426
1967 0.0000 1.649270 44.8789
1968 0.0000 1.651127 44.9294
1969 0.0000 1.653294 44.9884
1970 0.0000 1.655683 45.0534
1971 0.0000 1.657166 45.0938
1972 0.0000 1.657951 45.1152
1973 0.0000 1.658808 45.1385
1974 0.0000 1.660756 45.1915
1975 0.0000 1.663386 45.2630
1976 0.0000 1.663983 45.2793
1977 0.0000 1.665522 45.3211
1978 0.0000 1.667252 45.3682
1979 0.0000 1.668186 45.3936
1980 0.0000 1.671110 45.4732
1981 0.0000 1.671717 45.4897
1982 0.0000 1.672799 45.5192
1983 0.0000 1.674263 45.5590
1984 0.0000 1.674888 45.5760
1985 0.0000 1.677114 45.6366
1986 0.0000 1.678593 45.6768
1987 0.0000 1.681174 45.7471
1988 0.0000 1.681542 45.7571
1989 0.0000 1.682475 45.7825
1990 0.0000 1.683866 45.8203
1991 0.0000 1.685504 45.8649
1992 0.0000 1.688282 45.9405
1993 0.0000 1.688583 45.9487
1994 0.0000 1.691216 46.0203
1995 0.0000 1.692853 46.0649
1996 0.0000 1.693526 46.0832
1997 0.0000 1.696056 46.1520
1998 0.0000 1.698476 46.2179
1999 0.0000 1.698985 46.2317
2000 0.0000 1.699771 46.2531
2001 0.0000 1.701049 46.2879
2002 0.0000 1.705413 46.4066
2003 0.0000 1.706210 46.4283
2004 0.0000 1.706458 46.4351
2005 0.0000 1.710229 46.5377
2006 0.0000 1.710853 46.5547
2007 0.0000 1.712312 46.5944
2008 0.0000 1.714917 46.6653
2009 0.0000 1.715518 46.6816
2010 0.0000 1.718576 46.7648
2011 0.0000 1.719100 46.7791
2012 0.0000 1.720905 46.8282
2013 0.0000 1.723473 46.8981
2014 0.0000 1.724836 46.9352
2015 0.0000 1.725734 46.9596
2016 0.0000 1.727354 47.0037
2017 0.0000 1.732077 47.1322
2018 0.0000 1.733475 47.1702
2019 0.0000 1.734368 47.1946
2020 0.0000 1.736179 47.2438
2021 0.0000 1.737357 47.2759
2022 0.0000 1.738419 47.3048
2023 0.0000 1.741747 47.3953
2024 0.0000 1.742650 47.4199
2025 0.0000 1.743065 47.4312
2026 0.0000 1.745226 47.4900
2027 0.0000 1.749108 47.5956
2028 0.0000 1.749977 47.6193
2029 0.0000 1.751423 47.6586
2030 0.0000 1.753367 47.7115
2031 0.0000 1.754681 47.7473
2032 0.0000 1.757814 47.8326
2033 0.0000 1.760515 47.9060
2034 0.0000 1.762554 47.9615
2035 0.0000 1.763781 47.9949
2036 0.0000 1.766853 48.0785
2037 0.0000 1.767194 48.0878
2038 0.0000 1.770957 48.1902
2039 0.0000 1.771398 48.2022
2040 0.0000 1.772670 48.2368
2041 0.0000 1.773531 48.2602
2042 0.0000 1.776201 48.3329
2043 0.0000 1.777238 48.3611
2044 0.0000 1.778134 48.3855
2045 0.0000 1.779321 48.4178
2046 0.0000 1.782871 48.5144
2047 0.0000 1.784280 48.5527
2048 0.0000 1.787024 48.6274
2049 0.0000 1.787673 48.6451
2050 0.0000 1.789303 48.6894
2051 0.0000 1.790021 48.7090
2052 0.0000 1.791652 48.7533
2053 0.0000 1.793060 48.7916
2054 0.0000 1.794386 48.8277
2055 0.0000 1.797084 48.9011
2056 0.0000 1.798598 48.9423
2057 0.0000 1.800807 49.0024
2058 0.0000 1.802595 49.0511
2059 0.0000 1.805460 49.1291
2060 0.0000 1.806348 49.1532
2061 0.0000 1.808714 49.2176
2062 0.0000 1.810241 49.2592
2063 0.0000 1.812247 49.3137
2064 0.0000 1.814645 49.3790
2065 0.0000 1.815074 49.3907
2066 0.0000 1.816243 49.4225
2067 0.0000 1.818811 49.4924
2068 0.0000 1.820766 49.5455
2069 0.0000 1.822342 49.5884
2070 0.0000 1.824004 49.6337
2071 0.0000 1.825720 49.6804
2072 0.0000 1.827735 49.7352
2073 0.0000 1.829705 49.7888
2074 0.0000 1.830744 49.8171
2075 0.0000 1.833301 49.8867
2076 0.0000 1.835551 49.9479
2077 0.0000 1.837249 49.9941
2078 0.0000 1.838078 50.0166
2079 0.0000 1.840661 50.0869
2080 0.0000 1.841997 50.1233
2081 0.0000 1.842950 50.1492
2082 0.0000 1.843576 50.1662
2083 0.0000 1.847159 50.2637
2084 0.0000 1.848241 50.2932
2085 0.0000 1.849787 50.3353
2086 0.0000 1.852292 50.4034
2087 0.0000 1.854065 50.4517
2088 0.0000 1.854570 50.4654
2089 0.0000 1.856898 50.5288
2090 0.0000 1.858031 50.5596
2091 0.0000 1.861974 50.6669
2092 0.0000 1.862431 50.6793
2093 0.0000 1.863727 50.7146
2094 0.0000 1.865086 50.7516
2095 0.0000 1.867922 50.8288
2096 0.0000 1.868566 50.8463
2097 0.0000 1.872509 50.9536
2098 0.0000 1.873374 50.9771
2099 0.0000 1.875579 51.0371
2100 0.0000 1.875735 51.0413
2101 0.0000 1.876320 51.0573
2102 0.0000 1.879682 51.1487
2103 0.0000 1.880021 51.1580
2104 0.0000 1.882170 51.2165
2105 0.0000 1.883556 51.2542
2106 0.0000 1.884328 51.2752
2107 0.0000 1.884879 51.2902
2108 0.0000 1.887375 51.3581
2109 0.0000 1.888101 51.3778
2110 0.0000 1.890830 51.4521
2111 0.0000 1.892339 51.4932
2112 0.0000 1.893636 51.5284
2113 0.0000 1.896471 51.6056
2114 0.0000 1.897222 51.6260
2115 0.0000 1.898452 51.6595
2116 0.0000 1.900729 51.7215
2117 0.0000 1.901610 51.7454
2118 0.0000 1.901965 51.7551
2119 0.0000 1.905154 51.8419
2120 0.0000 1.906496 51.8784
2121 0.0000 1.908181 51.9242
2122 0.0000 1.909006 51.9467
2123 0.0000 1.909398 51.9574
2124 0.0000 1.909524 51.9608
2125 0.0000 1.914044 52.0838
2126 0.0000 1.914623 52.0995
2127 0.0000 1.916279 52.1446
2128 0.0000 1.917323 52.1730
2129 0.0000 1.921200 52.2785
2130 0.0000 1.923173 52.3322
2131 0.0000 1.924870 52.3784
2132 0.0000 1.926378 52.4194
2133 0.0000 1.926709 52.4284
2134 0.0000 1.928856 52.4868
2135 0.0000 1.930407 52.5290
2136 0.0000 1.930991 52.5449
2137 0.0000 1.932262 52.5795
2138 0.0000 1.933870 52.6233
2139 0.0000 1.934949 52.6526
2140 0.0000 1.937747 52.7288
2141 0.0000 1.938768 52.7566
2142 0.0000 1.940761 52.8108
2143 0.0000 1.942078 52.8466
2144 0.0000 1.943188 52.8768
2145 0.0000 1.944474 52.9118
2146 0.0000 1.944894 52.9232
2147 0.0000 1.946705 52.9725
2148 0.0000 1.948637 53.0251
2149 0.0000 1.949731 53.0549
2150 0.0000 1.950321 53.0709
2151 0.0000 1.952295 53.1247
2152 0.0000 1.953431 53.1556
2153 0.0000 1.956298 53.2336
2154 0.0000 1.957400 53.2636
2155 0.0000 1.958465 53.2925
2156 0.0000 1.960282 53.3420
2157 0.0000 1.961677 53.3799
2158 0.0000 1.962571 53.4043
2159 0.0000 1.963760 53.4366
2160 0.0000 1.965459 53.4829
2161 0.0000 1.966703 53.5167
2162 0.0000 1.967755 53.5453
2163 0.0000 1.969023 53.5799
2164 0.0000 1.970360 53.6162
2165 0.0000 1.971832 53.6563
2166 0.0000 1.972249 53.6676
2167 0.0000 1.974558 53.7305
2168 0.0000 1.975319 53.7512
2169 0.0000 1.977906 53.8216
2170 0.0000 1.979781 53.8726
2171 0.0000 1.981123 53.9091
2172 0.0000 1.982145 53.9369
2173 0.0000 1.983104 53.9630
2174 0.0000 1.984492 54.0008
2175 0.0000 1.985391 54.0252
2176 0.0000 1.986573 54.0574
2177 0.0000 1.988263 54.1034
2178 0.0000 1.989366 54.1334
2179 0.0000 1.990731 54.1705
2180 0.0000 1.992596 54.2213
2181 0.0000 1.993781 54.2535
2182 0.0000 1.995294 54.2947
2183 0.0000 1.996420 54.3254
2184 0.0000 1.997132 54.3447
2185 0.0000 1.999412 54.4068
2186 0.0000 2.001675 54.4683
2187 0.0000 2.002437 54.4891
2188 0.0000 2.004581 54.5474
2189 0.0000 2.005841 54.5817
2190 0.0000 2.007464 54.6259
2191 0.0000 2.009164 54.6721
2192 0.0000 2.011719 54.7417
2193 0.0000 2.012936 54.7748
2194 0.0000 2.014184 54.8087
2195 0.0000 2.016782 54.8794
2196 0.0000 2.017093 54.8879
2197 0.0000 2.018869 54.9362
2198 0.0000 2.019332 54.9488
2199 0.0000 2.021972 55.0207
2200 0.0000 2.022676 55.0398
2201 0.0000 2.024765 55.0967
2202 0.0000 2.025059 55.1047
2203 0.0000 2.025666 55.1212
2204 0.0000 2.027904 55.1821
2205 0.0000 2.029712 55.2313
2206 0.0000 2.030619 55.2559
2207 0.0000 2.032322 55.3023
2208 0.0000 2.033512 55.3347
2209 0.0000 2.035578 55.3909
2210 0.0000 2.035825 55.3976
2211 0.0000 2.038190 55.4620
2212 0.0000 2.039166 55.4885
2213 0.0000 2.040423 55.5227
2214 0.0000 2.041533 55.5529
2215 0.0000 2.043109 55.5958
2216 0.0000 2.043859 55.6162
2217 0.0000 2.046000 55.6745
2218 0.0000 2.047155 55.7059
2219 0.0000 2.048012 55.7292
2220 0.0000 2.050926 55.8085
2221 0.0000 2.051090 55.8130
2222 0.0000 2.052364 55.8477
2223 0.0000 2.053588 55.8810
2224 0.0000 2.054320 55.9009
2225 0.0000 2.056448 55.9588
2226 0.0000 2.057500 55.9874
2227 0.0000 2.059903 56.0528
2228 0.0000 2.060739 56.0756
2229 0.0000 2.061347 56.0921
2230 0.0000 2.062307 56.1182
2231 0.0000 2.063258 56.1441
2232 0.0000 2.063991 56.1640
2233 0.0000 2.065474 56.2044
2234 0.0000 2.066000 56.2187
2235 0.0000 2.069207 56.3060
2236 0.0000 2.069603 56.3167
2237 0.0000 2.071424 56.3663
2238 0.0000 2.072426 56.3936
2239 0.0000 2.073952 56.4351
2240 0.0000 2.075923 56.4887
2241 0.0000 2.076971 56.5172
2242 0.0000 2.079352 56.5820
2243 0.0000 2.080931 56.6250
2244 0.0000 2.082885 56.6782
2245 0.0000 2.083923 56.7064
2246 0.0000 2.084848 56.7316
2247 0.0000 2.085858 56.7591
2248 0.0000 2.088178 56.8222
2249 0.0000 2.089711 56.8639
2250 0.0000 2.091141 56.9028
2251 0.0000 2.092672 56.9445
2252 0.0000 2.093081 56.9556
2253 0.0000 2.094147 56.9846
2254 0.0000 2.095328 57.0168
2255 0.0000 2.098084 57.0918
2256 0.0000 2.100194 57.1492
2257 0.0000 2.101084 57.1734
2258 0.0000 2.104058 57.2543
2259 0.0000 2.104162 57.2572
2260 0.0000 2.107348 57.3439
2261 0.0000 2.108702 57.3807
2262 0.0000 2.109759 57.4095
2263 0.0000 2.111223 57.4493
2264 0.0000 2.112411 57.4816
2265 0.0000 2.113937 57.5232
2266 0.0000 2.115206 57.5577
2267 0.0000 2.116846 57.6023
2268 0.0000 2.118272 57.6411
2269 0.0000 2.118663 57.6517
2270 0.0000 2.120289 57.6960
2271 0.0000 2.121972 57.7418
2272 0.0000 2.123596 57.7860
2273 0.0000 2.125949 57.8500
2274 0.0000 2.127046 57.8799
2275 0.0000 2.129584 57.9489
2276 0.0000 2.132796 58.0363
2277 0.0000 2.133238 58.0483
2278 0.0000 2.135229 58.1025
2279 0.0000 2.136249 58.1303
2280 0.0000 2.137612 58.1674
2281 0.0000 2.139699 58.2242
2282 0.0000 2.140144 58.2363
2283 0.0000 2.141413 58.2708
2284 0.0000 2.141784 58.2809
2285 0.0000 2.144980 58.3679
2286 0.0000 2.146795 58.4173
2287 0.0000 2.147393 58.4335
2288 0.0000 2.149233 58.4836
2289 0.0000 2.153063 58.5878
2290 0.0000 2.154004 58.6134
2291 0.0000 2.154299 58.6214
2292 0.0000 2.155724 58.6602
2293 0.0000 2.156708 58.6870
2294 0.0000 2.158682 58.7407
2295 0.0000 2.158778 58.7433
2296 0.0000 2.159041 58.7505
2297 0.0000 2.160818 58.7989
2298 0.0000 2.162069 58.8329
2299 0.0000 2.164171 58.8901
2300 0.0000 2.165347 58.9221
2301 0.0000 2.167031 58.9679
2302 0.0000 2.169959 59.0476
2303 0.0000 2.171193 59.0812
2304 0.0000 2.171693 59.0948
2305 0.0000 2.173429 59.1420
2306 0.0000 2.174907 59.1822
2307 0.0000 2.176036 59.2130
2308 0.0000 2.177253 59.2461
2309 0.0000 2.178372 59.2765
2310 0.0000 2.179886 59.3177
2311 0.0000 2.181005 59.3482
2312 0.0000 2.182098 59.3779
2313 0.0000 2.183269 59.4098
2314 0.0000 2.185475 59.4698
2315 0.0000 2.187010 59.5116
2316 0.0000 2.188736 59.5585
2317 0.0000 2.189940 59.5913
2318 0.0000 2.190883 59.6170
2319 0.0000 2.192366 59.6573
2320 0.0000 2.194087 59.7041
2321 0.0000 2.196050 59.7576
2322 0.0000 2.196595 59.7724
2323 0.0000 2.197263 59.7906
2324 0.0000 2.199814 59.8600
2325 0.0000 2.201815 59.9144
2326 0.0000 2.202849 59.9426
2327 0.0000 2.204694 59.9928
2328 0.0000 2.207300 60.0637
2329 0.0000 2.207413 60.0668
2330 0.0000 2.209934 60.1354
2331 0.0000 2.211423 60.1759
2332 0.0000 2.212791 60.2131
2333 0.0000 2.214967 60.2723
2334 0.0000 2.216491 60.3138
2335 0.0000 2.217560 60.3429
2336 0.0000 2.219763 60.4028
2337 0.0000 2.220627 60.4263
2338 0.0000 2.222612 60.4803
2339 0.0000 2.222744 60.4840
2340 0.0000 2.225377 60.5556
2341 0.0000 2.226002 60.5726
2342 0.0000 2.228727 60.6467
2343 0.0000 2.229514 60.6682
2344 0.0000 2.230765 60.7022
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4959 0.0000 6.292890 171.2383
4960 0.0000 6.305987 171.5946
4961 0.0000 6.316701 171.8862
4962 0.0000 6.320187 171.9810
4963 0.0000 6.323002 172.0576
4964 0.0000 6.324526 172.0991
4965 0.0000 6.328130 172.1972
4966 0.0000 6.334583 172.3728
4967 0.0000 6.336368 172.4213
4968 0.0000 6.338263 172.4729
4969 0.0000 6.342594 172.5908
4970 0.0000 6.343279 172.6094
4971 0.0000 6.350123 172.7956
4972 0.0000 6.352183 172.8517
4973 0.0000 6.355606 172.9448
4974 0.0000 6.370853 173.3597
4975 0.0000 6.373907 173.4428
4976 0.0000 6.376531 173.5142
4977 0.0000 6.378087 173.5566
4978 0.0000 6.388414 173.8376
4979 0.0000 6.407312 174.3518
4980 0.0000 6.412545 174.4942
4981 0.0000 6.416994 174.6153
4982 0.0000 6.420120 174.7003
4983 0.0000 6.427944 174.9133
4984 0.0000 6.429653 174.9598
4985 0.0000 6.438583 175.2028
4986 0.0000 6.448599 175.4753
4987 0.0000 6.456206 175.6823
4988 0.0000 6.460272 175.7929
4989 0.0000 6.461553 175.8278
4990 0.0000 6.475778 176.2149
4991 0.0000 6.478239 176.2818
4992 0.0000 6.481542 176.3717
4993 0.0000 6.485396 176.4766
4994 0.0000 6.486170 176.4977
4995 0.0000 6.488711 176.5668
4996 0.0000 6.494516 176.7248
4997 0.0000 6.497952 176.8183
4998 0.0000 6.501146 176.9052
4999 0.0000 6.506625 177.0543
5000 0.0000 6.509789 177.1404
5001 0.0000 6.516344 177.3187
5002 0.0000 6.517657 177.3545
5003 0.0000 6.525317 177.5629
5004 0.0000 6.526435 177.5933
5005 0.0000 6.531333 177.7266
5006 0.0000 6.538420 177.9194
5007 0.0000 6.544461 178.0838
5008 0.0000 6.549956 178.2334
5009 0.0000 6.558661 178.4702
5010 0.0000 6.561825 178.5563
5011 0.0000 6.569130 178.7551
5012 0.0000 6.579280 179.0313
5013 0.0000 6.600350 179.6046
5014 0.0000 6.640748 180.7039
5015 0.0000 6.653820 181.0596
5016 0.0000 6.659890 181.2248
5017 0.0000 6.669183 181.4777
5018 0.0000 6.673863 181.6050
5019 0.0000 6.674789 181.6302
5020 0.0000 6.679170 181.7494
5021 0.0000 6.682592 181.8426
5022 0.0000 6.687600 181.9789
5023 0.0000 6.690177 182.0490
5024 0.0000 6.692282 182.1062
5025 0.0000 6.696957 182.2335
5026 0.0000 6.700398 182.3271
5027 0.0000 6.701341 182.3528
5028 0.0000 6.703528 182.4123
5029 0.0000 6.704329 182.4341
5030 0.0000 6.705270 182.4597
5031 0.0000 6.708449 182.5462
5032 0.0000 6.708638 182.5513
5033 0.0000 6.710300 182.5965
5034 0.0000 6.711699 182.6346
5035 0.0000 6.712556 182.6579
5036 0.0000 6.715992 182.7514
5037 0.0000 6.717149 182.7829
5038 0.0000 6.720050 182.8619
5039 0.0000 6.721643 182.9052
5040 0.0000 6.721869 182.9113
5041 0.0000 6.724126 182.9728
5042 0.0000 6.729072 183.1074
5043 0.0000 6.733135 183.2179
5044 0.0000 6.734462 183.2540
5045 0.0000 6.736720 183.3155
5046 0.0000 6.739561 183.3928
5047 0.0000 6.742506 183.4729
5048 0.0000 6.745523 183.5550
5049 0.0000 6.747509 183.6091
5050 0.0000 6.748987 183.6493
5051 0.0000 6.757676 183.8857
5052 0.0000 6.760139 183.9527
5053 0.0000 6.761461 183.9887
5054 0.0000 6.765364 184.0949
5055 0.0000 6.766043 184.1134
5056 0.0000 6.766792 184.1338
5057 0.0000 6.769825 184.2163
5058 0.0000 6.771087 184.2506
5059 0.0000 6.773215 184.3085
5060 0.0000 6.775120 184.3604
5061 0.0000 6.776015 184.3847
5062 0.0000 6.776833 184.4070
5063 0.0000 6.780435 184.5050
5064 0.0000 6.781535 184.5350
5065 0.0000 6.784101 184.6048
5066 0.0000 6.786446 184.6686
5067 0.0000 6.786890 184.6807
5068 0.0000 6.787779 184.7049
5069 0.0000 6.789271 184.7455
5070 0.0000 6.789506 184.7519
5071 0.0000 6.791539 184.8072
5072 0.0000 6.792698 184.8387
5073 0.0000 6.795789 184.9228
5074 0.0000 6.802136 185.0955
5075 0.0000 6.810023 185.3101
5076 0.0000 6.817567 185.5154
5077 0.0000 6.820667 185.5998
5078 0.0000 6.822699 185.6551
5079 0.0000 6.826432 185.7566
5080 0.0000 6.827119 185.7754
5081 0.0000 6.830679 185.8722
5082 0.0000 6.831991 185.9079
5083 0.0000 6.837801 186.0660
5084 0.0000 6.839431 186.1104
5085 0.0000 6.846594 186.3053
5086 0.0000 6.848426 186.3552
5087 0.0000 6.854591 186.5229
5088 0.0000 6.857158 186.5927
5089 0.0000 6.861340 186.7066
5090 0.0000 6.862127 186.7280
5091 0.0000 6.869559 186.9302
5092 0.0000 6.870060 186.9438
5093 0.0000 6.871717 186.9889
5094 0.0000 6.875547 187.0932
5095 0.0000 6.878098 187.1626
5096 0.0000 6.882887 187.2929
5097 0.0000 6.883807 187.3179
5098 0.0000 6.888641 187.4495
5099 0.0000 6.890321 187.4952
5100 0.0000 6.893182 187.5730
5101 0.0000 6.899220 187.7373
5102 0.0000 6.905324 187.9034
5103 0.0000 6.907386 187.9595
5104 0.0000 6.908367 187.9862
5105 0.0000 6.909285 188.0112
5106 0.0000 6.910395 188.0414
5107 0.0000 6.912890 188.1093
5108 0.0000 6.915064 188.1684
5109 0.0000 6.915808 188.1887
5110 0.0000 6.923377 188.3947
5111 0.0000 6.924030 188.4124
5112 0.0000 6.926085 188.4683
5113 0.0000 6.931846 188.6251
5114 0.0000 6.933104 188.6594
5115 0.0000 6.937035 188.7663
5116 0.0000 6.941873 188.8980
5117 0.0000 6.944257 188.9628
5118 0.0000 6.946694 189.0291
5119 0.0000 6.947864 189.0610
5120 0.0000 6.955981 189.2819
5121 0.0000 6.958648 189.3544
5122 0.0000 6.960614 189.4079
5123 0.0000 6.965986 189.5541
5124 0.0000 6.968351 189.6185
5125 0.0000 6.971411 189.7017
5126 0.0000 6.973839 189.7678
5127 0.0000 6.976899 189.8511
5128 0.0000 6.980027 189.9362
5129 0.0000 6.983704 190.0363
5130 0.0000 6.985092 190.0740
5131 0.0000 6.988553 190.1682
5132 0.0000 6.988973 190.1796
5133 0.0000 6.994183 190.3214
5134 0.0000 6.996727 190.3906
5135 0.0000 7.003091 190.5638
5136 0.0000 7.004376 190.5988
5137 0.0000 7.006923 190.6681
5138 0.0000 7.012006 190.8064
5139 0.0000 7.017148 190.9463
5140 0.0000 7.024525 191.1470
5141 0.0000 7.032435 191.3623
5142 0.0000 7.034551 191.4199
5143 0.0000 7.037195 191.4918
5144 0.0000 7.042488 191.6359
5145 0.0000 7.044021 191.6776
5146 0.0000 7.046683 191.7500
5147 0.0000 7.047768 191.7795
5148 0.0000 7.055406 191.9873
5149 0.0000 7.059636 192.1024
5150 0.0000 7.061060 192.1412
5151 0.0000 7.063273 192.2014
5152 0.0000 7.069525 192.3716
5153 0.0000 7.072547 192.4538
5154 0.0000 7.074836 192.5161
5155 0.0000 7.081728 192.7036
5156 0.0000 7.084248 192.7722
5157 0.0000 7.086143 192.8238
5158 0.0000 7.094178 193.0424
5159 0.0000 7.097162 193.1236
5160 0.0000 7.099059 193.1752
5161 0.0000 7.100640 193.2182
5162 0.0000 7.108062 193.4202
5163 0.0000 7.109477 193.4587
5164 0.0000 7.112699 193.5464
5165 0.0000 7.120464 193.7577
5166 0.0000 7.122301 193.8077
5167 0.0000 7.135908 194.1779
5168 0.0000 7.137601 194.2240
5169 0.0000 7.142425 194.3553
5170 0.0000 7.144266 194.4054
5171 0.0000 7.153794 194.6646
5172 0.0000 7.157335 194.7610
5173 0.0000 7.160144 194.8374
5174 0.0000 7.169366 195.0884
5175 0.0000 7.173166 195.1918
5176 0.0000 7.183066 195.4612
5177 0.0000 7.185838 195.5366
5178 0.0000 7.187255 195.5752
5179 0.0000 7.199604 195.9112
5180 0.0000 7.211548 196.2362
5181 0.0000 7.220694 196.4851
5182 0.0000 7.235004 196.8745
5183 0.0000 7.238017 196.9565
5184 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
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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
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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
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pz : 0.040897 p : 0.143465
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pz : 0.052907 p : 0.154548
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23 H s : 0.803192 s : 0.803192
pz : 0.073294 p : 0.160030
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24 H s : 0.788989 s : 0.788989
pz : 0.044229 p : 0.163310
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25 H s : 0.783535 s : 0.783535
pz : 0.074944 p : 0.175048
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26 H s : 0.739198 s : 0.739198
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27 C s : 2.704568 s : 2.704568
pz : 0.991477 p : 2.754849
px : 0.817141
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dz2 : 0.136427 d : 0.626440
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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
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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
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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
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dz2 : 0.017828 d : 0.095403
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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
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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
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dz2 : 0.029694 d : 0.095912
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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
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dz2 : 0.119318 d : 0.608511
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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
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dz2 : 0.025785 d : 0.087805
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f-1 : 0.001114
f+2 : 0.000782
f-2 : 0.001354
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35 C s : 2.730001 s : 2.730001
pz : 0.779470 p : 2.740901
px : 1.002003
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dz2 : 0.141334 d : 0.579164
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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
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dz2 : 0.024486 d : 0.088439
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f-1 : 0.000697
f+2 : 0.001017
f-2 : 0.000735
f+3 : 0.000410
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37 C s : 2.722629 s : 2.722629
pz : 0.988065 p : 2.740654
px : 0.825826
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dz2 : 0.097222 d : 0.583342
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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
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dz2 : 0.022807 d : 0.086386
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f+1 : 0.001007
f-1 : 0.001011
f+2 : 0.000527
f-2 : 0.000744
f+3 : 0.000608
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39 C s : 2.688914 s : 2.688914
pz : 0.946478 p : 2.755071
px : 0.904222
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dz2 : 0.114524 d : 0.665817
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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
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dz2 : 0.016113 d : 0.097674
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f+1 : 0.000926
f-1 : 0.000739
f+2 : 0.001348
f-2 : 0.000941
f+3 : 0.001023
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41 C s : 2.701401 s : 2.701401
pz : 0.996006 p : 2.766814
px : 0.816528
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dz2 : 0.091536 d : 0.638959
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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
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dz2 : 0.016028 d : 0.082679
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f+1 : 0.000255
f-1 : 0.000974
f+2 : 0.000928
f-2 : 0.000593
f+3 : 0.000552
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43 C s : 2.704408 s : 2.704408
pz : 0.991487 p : 2.752550
px : 0.872339
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dz2 : 0.139637 d : 0.617410
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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
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f+1 : 0.000395
f-1 : 0.000755
f+2 : 0.001121
f-2 : 0.000705
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45 C s : 2.707792 s : 2.707792
pz : 0.904349 p : 2.765094
px : 0.855329
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dz2 : 0.156681 d : 0.626167
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f-1 : 0.007315
f+2 : 0.013812
f-2 : 0.015937
f+3 : 0.009469
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46 O s : 3.238903 s : 3.238903
pz : 1.363328 p : 4.368676
px : 1.533282
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dz2 : 0.029734 d : 0.107468
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f-1 : 0.001511
f+2 : 0.000461
f-2 : 0.000846
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47 C s : 2.704431 s : 2.704431
pz : 0.945573 p : 2.768921
px : 0.997086
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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
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dz2 : 0.019701 d : 0.103057
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f-1 : 0.000954
f+2 : 0.001093
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49 C s : 2.726616 s : 2.726616
pz : 0.889500 p : 2.752299
px : 0.967390
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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
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f-1 : 0.000455
f+2 : 0.000494
f-2 : 0.001073
f+3 : 0.001618
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51 C s : 2.727478 s : 2.727478
pz : 0.983378 p : 2.749582
px : 1.005297
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f-1 : 0.011450
f+2 : 0.010777
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f-3 : 0.011104
52 O s : 3.297244 s : 3.297244
pz : 1.264642 p : 4.388519
px : 1.499617
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f-1 : 0.000878
f+2 : 0.000656
f-2 : 0.000756
f+3 : 0.000378
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53 C s : 2.696651 s : 2.696651
pz : 0.909129 p : 2.756934
px : 0.968274
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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
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f-1 : 0.000530
f+2 : 0.000545
f-2 : 0.000953
f+3 : 0.001604
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55 C s : 2.727440 s : 2.727440
pz : 0.918157 p : 2.662184
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f+2 : 0.018597
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f+3 : 0.020007
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56 O s : 3.215906 s : 3.215906
pz : 1.632731 p : 4.398546
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f-1 : 0.000190
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57 C s : 2.720340 s : 2.720340
pz : 0.780462 p : 2.674692
px : 1.019331
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f+3 : 0.009720
f-3 : 0.012391
58 O s : 3.265609 s : 3.265609
pz : 1.661427 p : 4.405804
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f+1 : 0.000522
f-1 : 0.000388
f+2 : 0.000137
f-2 : 0.000783
f+3 : 0.001318
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59 C s : 2.732867 s : 2.732867
pz : 0.896447 p : 2.754770
px : 0.972746
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60 O s : 3.249143 s : 3.249143
pz : 1.322413 p : 4.422211
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f+2 : 0.000930
f-2 : 0.000869
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61 C s : 2.717102 s : 2.717102
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62 O s : 3.234524 s : 3.234524
pz : 1.547701 p : 4.418077
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63 C s : 2.719052 s : 2.719052
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64 O s : 3.267556 s : 3.267556
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65 C s : 2.722462 s : 2.722462
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66 O s : 3.273960 s : 3.273960
pz : 1.461489 p : 4.434269
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f-2 : 0.000140
f+3 : 0.000571
f-3 : 0.000650
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f-1 : 0.014799
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f-3 : 0.011864
112 C s : 2.723122 s : 2.723122
pz : 0.947199 p : 2.799351
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py : 0.861757
dz2 : 0.132706 d : 0.550063
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f+2 : 0.012686
f-2 : 0.014862
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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dz2 : 0.057439 d : 0.266727
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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
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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
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f-1 : 0.004081
f+2 : 0.003617
f-2 : 0.004146
f+3 : 0.004266
f-3 : 0.006013
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pz : 0.112449 p : 0.355468
px : 0.092438
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133 H s : 0.679863 s : 0.679863
pz : 0.104167 p : 0.363409
px : 0.129565
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dz2 : 0.008096 d : 0.096493
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134 H s : 0.679563 s : 0.679563
pz : 0.180671 p : 0.419351
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dz2 : 0.028373 d : 0.098850
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135 H s : 0.681612 s : 0.681612
pz : 0.133023 p : 0.381985
px : 0.168141
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dz2 : 0.020254 d : 0.098708
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136 H s : 0.689353 s : 0.689353
pz : 0.100615 p : 0.367385
px : 0.173337
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dz2 : 0.015254 d : 0.098612
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137 H s : 0.693277 s : 0.693277
pz : 0.166900 p : 0.355451
px : 0.115354
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dz2 : 0.033918 d : 0.098311
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138 H s : 0.688422 s : 0.688422
pz : 0.112444 p : 0.402724
px : 0.163993
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dz2 : 0.012395 d : 0.103199
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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
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140 H s : 0.670734 s : 0.670734
pz : 0.141867 p : 0.359764
px : 0.124779
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dz2 : 0.028377 d : 0.100020
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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
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142 H s : 0.683882 s : 0.683882
pz : 0.116160 p : 0.351030
px : 0.110133
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dz2 : 0.014992 d : 0.097868
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143 H s : 0.675185 s : 0.675185
pz : 0.143557 p : 0.349156
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dz2 : 0.025936 d : 0.099128
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144 H s : 0.671454 s : 0.671454
pz : 0.096029 p : 0.344981
px : 0.100637
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dz2 : 0.008504 d : 0.098377
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145 H s : 0.681431 s : 0.681431
pz : 0.139782 p : 0.342269
px : 0.082790
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dz2 : 0.030946 d : 0.095200
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146 H s : 0.689192 s : 0.689192
pz : 0.109835 p : 0.347362
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dz2 : 0.008432 d : 0.095776
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147 H s : 0.679689 s : 0.679689
pz : 0.112962 p : 0.357221
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dz2 : 0.010216 d : 0.101654
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148 H s : 0.693952 s : 0.693952
pz : 0.153873 p : 0.362217
px : 0.104432
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dz2 : 0.033766 d : 0.100507
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149 H s : 0.691553 s : 0.691553
pz : 0.089186 p : 0.353923
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dz2 : 0.018625 d : 0.097569
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150 H s : 0.687482 s : 0.687482
pz : 0.136700 p : 0.341005
px : 0.086800
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dz2 : 0.023871 d : 0.095118
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151 H s : 0.687501 s : 0.687501
pz : 0.079468 p : 0.351859
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155 H s : 0.803906 s : 0.803906
pz : 0.051286 p : 0.139879
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156 H s : 0.785812 s : 0.785812
pz : 0.029509 p : 0.143038
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157 H s : 0.796516 s : 0.796516
pz : 0.029934 p : 0.140651
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dz2 : 0.003238 d : 0.028263
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pz : 0.061461 p : 0.143429
px : 0.035842
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dz2 : 0.006988 d : 0.029277
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159 H s : 0.787800 s : 0.787800
pz : 0.063832 p : 0.143427
px : 0.043171
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dz2 : 0.009467 d : 0.029687
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160 H s : 0.786080 s : 0.786080
pz : 0.068280 p : 0.149999
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dz2 : 0.008134 d : 0.029048
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161 H s : 0.784044 s : 0.784044
pz : 0.099426 p : 0.174828
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dz2 : 0.011130 d : 0.029282
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162 H s : 0.795222 s : 0.795222
pz : 0.034860 p : 0.149857
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dz2 : 0.003651 d : 0.029931
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pz : 0.050893 p : 0.154282
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dz2 : 0.005912 d : 0.029745
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pz : 0.058084 p : 0.144610
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pz : 0.081280 p : 0.136002
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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#4 Re: Multiwfn and wavefunction analysis » MultiWFN crashing while plotting NMR spectra » 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!
#5 Multiwfn and wavefunction analysis » MultiWFN crashing while plotting NMR spectra » 2024-07-17 19:03:51
- ossopmac
- Replies: 8
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! 
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