3497 lines
134 KiB
Plaintext
3497 lines
134 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 23:27:33 2020
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Host name : nazare095.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.500
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.75000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
|
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
|
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* Group multiplication table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
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|
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* Character table
|
|||
|
|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
|
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
|||
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
|
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-----+----------------------------------------
|
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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|
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|
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Isotopic Masses
|
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|
---------------
|
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|
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|
N _1 14.003074
|
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N _2 14.003074
|
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|
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|
Total mass: 28.006148 amu
|
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|
Natural abundance: 99.261 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 1.852120 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 24.017718 0.000000 1.000000 0.000000
|
|||
|
IC 24.017718 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 21041.92 MHz ( 0.701883 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 14.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N s 7 + 8
|
|||
|
5 N s 9 + 10
|
|||
|
6 N pz 15 - 16
|
|||
|
7 N pz 21 - 22
|
|||
|
8 N pz 27 - 28
|
|||
|
9 N pz 33 - 34
|
|||
|
10 N dxx 35 + 36
|
|||
|
11 N dyy 41 + 42
|
|||
|
12 N dzz 45 + 46
|
|||
|
13 N dxx 47 + 48
|
|||
|
14 N dyy 53 + 54
|
|||
|
15 N dzz 57 + 58
|
|||
|
16 N dxx 59 + 60
|
|||
|
17 N dyy 65 + 66
|
|||
|
18 N dzz 69 + 70
|
|||
|
19 N fxxz 75 - 76
|
|||
|
20 N fyyz 85 - 86
|
|||
|
21 N fzzz 89 - 90
|
|||
|
22 N fxxz 95 - 96
|
|||
|
23 N fyyz 105 - 106
|
|||
|
24 N fzzz 109 - 110
|
|||
|
25 N g500 111 + 112
|
|||
|
26 N g500 117 + 118
|
|||
|
27 N g500 121 + 122
|
|||
|
28 N g500 131 + 132
|
|||
|
29 N g500 135 + 136
|
|||
|
30 N g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 N px 11 + 12
|
|||
|
32 N px 17 + 18
|
|||
|
33 N px 23 + 24
|
|||
|
34 N px 29 + 30
|
|||
|
35 N dxz 39 - 40
|
|||
|
36 N dxz 51 - 52
|
|||
|
37 N dxz 63 - 64
|
|||
|
38 N fxxx 71 + 72
|
|||
|
39 N fxyy 77 + 78
|
|||
|
40 N fxzz 81 + 82
|
|||
|
41 N fxxx 91 + 92
|
|||
|
42 N fxyy 97 + 98
|
|||
|
43 N fxzz 101 + 102
|
|||
|
44 N g500 115 - 116
|
|||
|
45 N g500 125 - 126
|
|||
|
46 N g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 N py 13 + 14
|
|||
|
48 N py 19 + 20
|
|||
|
49 N py 25 + 26
|
|||
|
50 N py 31 + 32
|
|||
|
51 N dyz 43 - 44
|
|||
|
52 N dyz 55 - 56
|
|||
|
53 N dyz 67 - 68
|
|||
|
54 N fxxy 73 + 74
|
|||
|
55 N fyyy 83 + 84
|
|||
|
56 N fyzz 87 + 88
|
|||
|
57 N fxxy 93 + 94
|
|||
|
58 N fyyy 103 + 104
|
|||
|
59 N fyzz 107 + 108
|
|||
|
60 N g500 119 - 120
|
|||
|
61 N g500 133 - 134
|
|||
|
62 N g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 N dxy 37 + 38
|
|||
|
64 N dxy 49 + 50
|
|||
|
65 N dxy 61 + 62
|
|||
|
66 N fxyz 79 - 80
|
|||
|
67 N fxyz 99 - 100
|
|||
|
68 N g500 113 + 114
|
|||
|
69 N g500 123 + 124
|
|||
|
70 N g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 N s 1 - 2
|
|||
|
72 N s 3 - 4
|
|||
|
73 N s 5 - 6
|
|||
|
74 N s 7 - 8
|
|||
|
75 N s 9 - 10
|
|||
|
76 N pz 15 + 16
|
|||
|
77 N pz 21 + 22
|
|||
|
78 N pz 27 + 28
|
|||
|
79 N pz 33 + 34
|
|||
|
80 N dxx 35 - 36
|
|||
|
81 N dyy 41 - 42
|
|||
|
82 N dzz 45 - 46
|
|||
|
83 N dxx 47 - 48
|
|||
|
84 N dyy 53 - 54
|
|||
|
85 N dzz 57 - 58
|
|||
|
86 N dxx 59 - 60
|
|||
|
87 N dyy 65 - 66
|
|||
|
88 N dzz 69 - 70
|
|||
|
89 N fxxz 75 + 76
|
|||
|
90 N fyyz 85 + 86
|
|||
|
91 N fzzz 89 + 90
|
|||
|
92 N fxxz 95 + 96
|
|||
|
93 N fyyz 105 + 106
|
|||
|
94 N fzzz 109 + 110
|
|||
|
95 N g500 111 - 112
|
|||
|
96 N g500 117 - 118
|
|||
|
97 N g500 121 - 122
|
|||
|
98 N g500 131 - 132
|
|||
|
99 N g500 135 - 136
|
|||
|
100 N g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 N px 11 - 12
|
|||
|
102 N px 17 - 18
|
|||
|
103 N px 23 - 24
|
|||
|
104 N px 29 - 30
|
|||
|
105 N dxz 39 + 40
|
|||
|
106 N dxz 51 + 52
|
|||
|
107 N dxz 63 + 64
|
|||
|
108 N fxxx 71 - 72
|
|||
|
109 N fxyy 77 - 78
|
|||
|
110 N fxzz 81 - 82
|
|||
|
111 N fxxx 91 - 92
|
|||
|
112 N fxyy 97 - 98
|
|||
|
113 N fxzz 101 - 102
|
|||
|
114 N g500 115 + 116
|
|||
|
115 N g500 125 + 126
|
|||
|
116 N g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 N py 13 - 14
|
|||
|
118 N py 19 - 20
|
|||
|
119 N py 25 - 26
|
|||
|
120 N py 31 - 32
|
|||
|
121 N dyz 43 + 44
|
|||
|
122 N dyz 55 + 56
|
|||
|
123 N dyz 67 + 68
|
|||
|
124 N fxxy 73 - 74
|
|||
|
125 N fyyy 83 - 84
|
|||
|
126 N fyzz 87 - 88
|
|||
|
127 N fxxy 93 - 94
|
|||
|
128 N fyyy 103 - 104
|
|||
|
129 N fyzz 107 - 108
|
|||
|
130 N g500 119 + 120
|
|||
|
131 N g500 133 + 134
|
|||
|
132 N g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 N dxy 37 - 38
|
|||
|
134 N dxy 49 - 50
|
|||
|
135 N dxy 61 - 62
|
|||
|
136 N fxyz 79 + 80
|
|||
|
137 N fxyz 99 + 100
|
|||
|
138 N g500 113 - 114
|
|||
|
139 N g500 123 - 124
|
|||
|
140 N g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 3.46 seconds
|
|||
|
Total CPU time used in HERMIT: 3.77 seconds
|
|||
|
Total wall time used in HERMIT: 1.01 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.668002 -1.105505 -0.551277
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.557398
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.557398
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.668055 -0.894753 -0.390008
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.460002
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.460002
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 23:27:34 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.24 seconds
|
|||
|
WALL time used in FORMSUP is 0.24 seconds
|
|||
|
@ 1 -108.371214233 1.35D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008519
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.448244436 2.36D-01 -7.70D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012115
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.451483354 5.83D-02 -3.24D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.011039
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.451860338 1.13D-02 -3.77D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010747
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.451877446 1.82D-03 -1.71D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010661
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.451877825 3.54D-04 -3.79D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010669
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.451877838 8.60D-05 -1.26D-08 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010664
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.451877838 8.50D-06 -7.42D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.010665
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.451877838 9.69D-07 -1.06D-11 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.451877838276 9.69D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.82593279 -1.13262030 -0.51830673 0.26221184 0.42993201
|
|||
|
0.80204377 1.14747004 1.16981628 1.46841189 2.40428761
|
|||
|
2.45744670 2.92473130 2.98658355 3.20471645 3.75519171
|
|||
|
6.64794904 6.98567216 7.01335603 7.10781562 8.60300207
|
|||
|
8.65895865 8.88980332 8.96411727
|
|||
|
|
|||
|
2 B3u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638
|
|||
|
2.60427793 3.06793132 3.14326165 6.82372871 7.08731424
|
|||
|
8.57422955 8.70008076 8.70517414 9.12005096 10.78369532
|
|||
|
25.82712546
|
|||
|
|
|||
|
3 B2u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638
|
|||
|
2.60427793 3.06793132 3.14326165 6.82372871 7.08731424
|
|||
|
8.57422955 8.70008076 8.70517414 9.12005096 10.78369532
|
|||
|
25.82712546
|
|||
|
|
|||
|
4 B1g 0.80204377 2.45744670 2.92473130 6.98567216 7.10781562
|
|||
|
8.65895865 8.88980332 10.57412310
|
|||
|
|
|||
|
5 B1u -15.82555480 -0.96003151 0.06955830 0.33764567 0.54865571
|
|||
|
0.98543416 1.22416154 1.38269363 2.10757616 2.87941088
|
|||
|
3.03564126 3.07545398 3.17626172 3.69707477 4.55206227
|
|||
|
6.69943554 7.11183620 7.27882416 7.67238684 8.72188748
|
|||
|
8.88710586 9.15259367
|
|||
|
|
|||
|
6 B2g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475
|
|||
|
3.08503930 3.20165038 3.62406910 7.14312507 7.53651087
|
|||
|
8.60289204 8.75249449 9.40359002 9.46674649 12.02169591
|
|||
|
25.95684187
|
|||
|
|
|||
|
7 B3g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475
|
|||
|
3.08503930 3.20165038 3.62406910 7.14312507 7.53651087
|
|||
|
8.60289204 8.75249449 9.40359002 9.46674649 12.02169591
|
|||
|
25.95684187
|
|||
|
|
|||
|
8 Au 0.98543416 2.87941088 3.07545398 7.11183620 7.27882416
|
|||
|
8.88710586 9.15259367 10.92192103
|
|||
|
|
|||
|
E(LUMO) : -0.07585272 au (symmetry 7)
|
|||
|
- E(HOMO) : -0.43109236 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.35523963 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.748 0.365
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.451877838276
|
|||
|
@ Nuclear repulsion: 14.000000000000
|
|||
|
@ Electronic energy: -122.451877838276
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000968652
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 23:27:34 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7086 -0.0047 0.0029 0.0906 -0.0212 -0.0000 -0.2355
|
|||
|
2 N :s 0.0041 0.6693 0.1565 0.0794 -0.0584 -0.0000 -1.4546
|
|||
|
3 N :s 0.0016 0.0065 0.0028 -0.7810 0.1674 -0.0000 2.0097
|
|||
|
4 N :s -0.0060 -0.0012 -0.0013 -0.2641 0.1145 0.0000 -1.8406
|
|||
|
5 N :s -0.0025 -0.0397 0.0650 3.2499 -0.4282 0.0000 -3.5665
|
|||
|
6 N :pz -0.0078 -0.0674 0.6492 -0.0745 -0.2612 -0.0000 -0.0566
|
|||
|
7 N :pz 0.0043 0.0015 -0.0090 0.1275 0.9109 -0.0000 -0.3127
|
|||
|
8 N :pz 0.0048 -0.0058 -0.0022 -0.5751 -3.9317 0.0000 1.4105
|
|||
|
9 N :pz 0.0018 0.0059 0.0012 0.2524 1.4566 -0.0000 -0.1549
|
|||
|
10 N :dxx -0.0007 0.0018 0.0007 -0.0288 0.0021 0.0825 0.0642
|
|||
|
11 N :dyy -0.0007 0.0018 0.0007 -0.0288 0.0021 -0.0825 0.0642
|
|||
|
12 N :dzz -0.0008 0.0022 -0.0010 -0.0327 0.0177 0.0000 0.0790
|
|||
|
13 N :dxx 0.0021 -0.0053 0.0016 -0.0598 0.0278 -0.3723 0.1703
|
|||
|
14 N :dyy 0.0021 -0.0053 0.0016 -0.0598 0.0278 0.3723 0.1703
|
|||
|
15 N :dzz 0.0027 0.0000 -0.0069 -0.0449 -0.0324 -0.0000 0.1072
|
|||
|
16 N :dxx 0.0005 -0.0011 -0.0004 -0.5745 0.1202 0.3761 1.2067
|
|||
|
17 N :dyy 0.0005 -0.0011 -0.0004 -0.5745 0.1202 -0.3761 1.2067
|
|||
|
18 N :dzz 0.0004 0.0063 -0.0161 -0.5853 0.1616 -0.0000 1.2391
|
|||
|
19 N :fxxz -0.0002 -0.0000 0.0002 0.0036 0.0247 0.0004 -0.0083
|
|||
|
20 N :fyyz -0.0002 -0.0000 0.0002 0.0036 0.0247 -0.0004 -0.0083
|
|||
|
21 N :fzzz -0.0002 -0.0001 0.0002 0.0037 0.0242 0.0000 -0.0084
|
|||
|
22 N :fxxz -0.0002 0.0010 -0.0007 0.0613 0.4192 -0.0063 -0.1545
|
|||
|
23 N :fyyz -0.0002 0.0010 -0.0007 0.0613 0.4192 0.0063 -0.1545
|
|||
|
24 N :fzzz -0.0002 -0.0006 0.0013 0.0613 0.4218 0.0000 -0.1431
|
|||
|
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 0.0349 0.0199
|
|||
|
26 N :g500 -0.0004 0.0010 0.0000 -0.0167 0.0006 0.0000 0.0399
|
|||
|
27 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 0.0349 0.0436
|
|||
|
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 -0.0349 0.0199
|
|||
|
29 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 -0.0349 0.0436
|
|||
|
30 N :g500 -0.0002 0.0004 -0.0000 -0.0098 0.0069 0.0000 0.0250
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 N :s -0.0524 0.0292 -0.0950 -0.0000 -0.0000 0.4007
|
|||
|
2 N :s -0.1901 0.2193 -0.0943 -0.0000 -0.0000 0.9444
|
|||
|
3 N :s 0.4699 -0.2477 1.3447 0.0000 0.0000 -4.9377
|
|||
|
4 N :s 0.1187 0.3029 -2.2833 -0.0000 0.0000 7.5982
|
|||
|
5 N :s -1.4620 0.1971 -0.5734 -0.0000 0.0000 2.9319
|
|||
|
6 N :pz -0.0890 -0.8297 -0.4207 -0.0000 -0.0000 -0.2402
|
|||
|
7 N :pz 0.7413 -2.4620 0.5709 0.0000 -0.0000 0.4468
|
|||
|
8 N :pz -3.1838 9.9166 -2.2431 -0.0000 0.0000 -2.0815
|
|||
|
9 N :pz 0.8695 -0.9786 0.2174 0.0000 -0.0000 0.1840
|
|||
|
10 N :dxx 0.0534 0.0011 -0.0137 0.0016 0.1807 -0.1717
|
|||
|
11 N :dyy 0.0534 0.0011 -0.0137 -0.0016 -0.1807 -0.1717
|
|||
|
12 N :dzz -0.0545 -0.0298 0.1436 0.0000 0.0000 -0.1319
|
|||
|
13 N :dxx -0.1086 -0.0657 0.4587 -0.0264 -1.2719 -0.2613
|
|||
|
14 N :dyy -0.1086 -0.0657 0.4587 0.0264 1.2719 -0.2613
|
|||
|
15 N :dzz 0.3092 0.1032 -0.6056 -0.0000 0.0000 -0.5659
|
|||
|
16 N :dxx 0.6277 -0.1302 0.1881 -0.0294 0.2950 -1.3929
|
|||
|
17 N :dyy 0.6277 -0.1302 0.1881 0.0294 -0.2950 -1.3929
|
|||
|
18 N :dzz -0.1260 -0.1394 0.5607 0.0000 0.0000 -1.3022
|
|||
|
19 N :fxxz 0.0158 -0.0604 0.0298 0.0390 -0.0021 0.0234
|
|||
|
20 N :fyyz 0.0158 -0.0604 0.0298 -0.0390 0.0021 0.0234
|
|||
|
21 N :fzzz 0.0206 -0.0591 0.0153 0.0000 0.0000 0.0147
|
|||
|
22 N :fxxz 0.3482 -1.0999 0.2103 -0.3533 0.0271 0.2549
|
|||
|
23 N :fyyz 0.3482 -1.0999 0.2103 0.3533 -0.0271 0.2549
|
|||
|
24 N :fzzz 0.3212 -1.1362 0.4567 0.0000 -0.0000 0.3466
|
|||
|
25 N :g500 0.0188 0.0012 -0.0104 0.0006 0.0869 -0.0571
|
|||
|
26 N :g500 0.0377 0.0023 -0.0208 0.0000 0.0000 -0.1142
|
|||
|
27 N :g500 -0.0045 -0.0064 0.0447 0.0055 0.0861 -0.0938
|
|||
|
28 N :g500 0.0188 0.0012 -0.0104 -0.0006 -0.0869 -0.0571
|
|||
|
29 N :g500 -0.0045 -0.0064 0.0447 -0.0055 -0.0861 -0.0938
|
|||
|
30 N :g500 -0.0211 -0.0129 0.0581 0.0000 0.0000 -0.0397
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968
|
|||
|
2 N :px 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092
|
|||
|
3 N :px -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271
|
|||
|
4 N :px 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452
|
|||
|
5 N :dxz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041
|
|||
|
6 N :dxz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128
|
|||
|
7 N :dxz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340
|
|||
|
8 N :fxxx 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328
|
|||
|
9 N :fxyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328
|
|||
|
10 N :fxzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256
|
|||
|
11 N :fxxx 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222
|
|||
|
12 N :fxyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222
|
|||
|
13 N :fxzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622
|
|||
|
14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495
|
|||
|
15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495
|
|||
|
16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 -0.0000 0.1442
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :px 0.6596 0.2927 0.0000 -4.1681
|
|||
|
2 N :px -1.9069 -0.2016 0.0000 0.6062
|
|||
|
3 N :px 8.4459 0.1858 -0.0000 5.3477
|
|||
|
4 N :px -0.7616 -0.0856 -0.0000 0.8338
|
|||
|
5 N :dxz -0.1273 0.4030 0.0000 -0.0705
|
|||
|
6 N :dxz 0.8943 -1.7018 -0.0000 0.2456
|
|||
|
7 N :dxz -0.1781 0.1135 0.0000 -0.0184
|
|||
|
8 N :fxxx -0.0710 -0.0012 -0.0014 0.1192
|
|||
|
9 N :fxyy -0.0710 -0.0012 0.0043 0.1192
|
|||
|
10 N :fxzz -0.0793 -0.0187 -0.0000 0.1880
|
|||
|
11 N :fxxx -1.2453 -0.0331 -0.0013 -0.5165
|
|||
|
12 N :fxyy -1.2453 -0.0331 0.0038 -0.5165
|
|||
|
13 N :fxzz -1.1312 -0.0782 0.0000 -0.5376
|
|||
|
14 N :g500 -0.0638 0.3386 -0.1441 -0.0110
|
|||
|
15 N :g500 -0.0638 0.3386 0.4324 -0.0110
|
|||
|
16 N :g500 -0.0543 -0.0279 0.0000 -0.0409
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968
|
|||
|
2 N :py 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092
|
|||
|
3 N :py -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271
|
|||
|
4 N :py 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452
|
|||
|
5 N :dyz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041
|
|||
|
6 N :dyz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128
|
|||
|
7 N :dyz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340
|
|||
|
8 N :fxxy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328
|
|||
|
9 N :fyyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328
|
|||
|
10 N :fyzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256
|
|||
|
11 N :fxxy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222
|
|||
|
12 N :fyyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222
|
|||
|
13 N :fyzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622
|
|||
|
14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495
|
|||
|
15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495
|
|||
|
16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 0.0000 0.1442
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :py 0.6596 0.2927 0.0000 -4.1681
|
|||
|
2 N :py -1.9069 -0.2016 0.0000 0.6062
|
|||
|
3 N :py 8.4459 0.1858 -0.0000 5.3477
|
|||
|
4 N :py -0.7616 -0.0856 -0.0000 0.8338
|
|||
|
5 N :dyz -0.1273 0.4030 0.0000 -0.0705
|
|||
|
6 N :dyz 0.8943 -1.7018 -0.0000 0.2456
|
|||
|
7 N :dyz -0.1781 0.1135 0.0000 -0.0184
|
|||
|
8 N :fxxy -0.0710 -0.0012 0.0043 0.1192
|
|||
|
9 N :fyyy -0.0710 -0.0012 -0.0014 0.1192
|
|||
|
10 N :fyzz -0.0793 -0.0187 -0.0000 0.1880
|
|||
|
11 N :fxxy -1.2453 -0.0331 0.0038 -0.5165
|
|||
|
12 N :fyyy -1.2453 -0.0331 -0.0013 -0.5165
|
|||
|
13 N :fyzz -1.1312 -0.0782 0.0000 -0.5376
|
|||
|
14 N :g500 -0.0638 0.3386 0.4324 -0.0110
|
|||
|
15 N :g500 -0.0638 0.3386 -0.1441 -0.0110
|
|||
|
16 N :g500 -0.0543 -0.0279 0.0000 -0.0409
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.1651 -0.0032 -0.3614 -0.0943 0.0000 0.1003 2.4004
|
|||
|
2 N :dxy -0.7446 0.0529 2.5438 0.4505 -0.0000 -0.3979 -8.6930
|
|||
|
3 N :dxy 0.7523 0.0588 -0.5899 -0.0459 0.0000 0.0038 0.7051
|
|||
|
4 N :fxyz 0.0009 -0.0781 0.0042 0.0359 -0.0000 0.8208 -0.0319
|
|||
|
5 N :fxyz -0.0126 0.7066 -0.0542 0.0238 0.0000 -0.3419 0.0273
|
|||
|
6 N :g500 0.0698 -0.0013 -0.1738 -0.1236 0.2041 0.0472 0.8675
|
|||
|
7 N :g500 0.0698 -0.0013 -0.1738 -0.1236 -0.2041 0.0472 0.8675
|
|||
|
8 N :g500 0.0698 -0.0110 -0.1721 0.4113 0.0000 0.0123 0.8804
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -2.4244
|
|||
|
2 N :dxy 14.4335
|
|||
|
3 N :dxy -0.7913
|
|||
|
5 N :fxyz -0.0107
|
|||
|
6 N :g500 -1.5932
|
|||
|
7 N :g500 -1.5932
|
|||
|
8 N :g500 -1.6076
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7085 -0.0028 0.0064 0.0684 -0.0698 -0.0000 0.1915
|
|||
|
2 N :s 0.0037 0.7214 -0.2378 0.1404 -0.1044 -0.0000 1.1368
|
|||
|
3 N :s 0.0017 0.0168 -0.0651 -0.5979 0.7733 0.0000 -1.7430
|
|||
|
4 N :s -0.0057 0.0030 0.0360 -0.1495 1.5040 -0.0000 1.3999
|
|||
|
5 N :s -0.0028 -0.0334 -0.1974 2.2161 -8.2410 0.0000 3.2429
|
|||
|
6 N :pz -0.0076 0.1311 0.6936 -0.3945 -0.1971 -0.0000 0.5242
|
|||
|
7 N :pz 0.0047 -0.0033 0.0851 0.3828 0.6255 0.0000 0.7218
|
|||
|
8 N :pz 0.0032 -0.0040 -0.4077 -1.7584 -2.7719 -0.0000 -3.1429
|
|||
|
9 N :pz 0.0019 -0.0102 0.5083 1.0646 3.3669 -0.0000 0.5419
|
|||
|
10 N :dxx -0.0006 0.0023 -0.0026 -0.0184 0.0320 0.0798 -0.0467
|
|||
|
11 N :dyy -0.0006 0.0023 -0.0026 -0.0184 0.0320 -0.0798 -0.0467
|
|||
|
12 N :dzz -0.0008 0.0020 -0.0037 -0.0295 0.0145 0.0000 -0.0768
|
|||
|
13 N :dxx 0.0020 -0.0023 -0.0116 -0.0621 0.0118 -0.3536 -0.1803
|
|||
|
14 N :dyy 0.0020 -0.0023 -0.0116 -0.0621 0.0118 0.3536 -0.1803
|
|||
|
15 N :dzz 0.0028 -0.0053 0.0109 -0.0047 0.1330 -0.0000 -0.0320
|
|||
|
16 N :dxx 0.0005 0.0040 -0.0306 -0.4092 0.8669 0.4263 -1.0076
|
|||
|
17 N :dyy 0.0005 0.0040 -0.0306 -0.4092 0.8669 -0.4263 -1.0076
|
|||
|
18 N :dzz 0.0007 0.0012 -0.0364 -0.5611 0.6704 -0.0000 -1.4792
|
|||
|
19 N :fxxz -0.0002 0.0000 0.0032 0.0133 0.0175 -0.0013 0.0252
|
|||
|
20 N :fyyz -0.0002 0.0000 0.0032 0.0133 0.0175 0.0013 0.0252
|
|||
|
21 N :fzzz -0.0002 0.0001 0.0021 0.0102 0.0133 -0.0000 0.0181
|
|||
|
22 N :fxxz -0.0000 -0.0001 0.0437 0.1813 0.2775 0.0093 0.3494
|
|||
|
23 N :fyyz -0.0000 -0.0001 0.0437 0.1813 0.2775 -0.0093 0.3494
|
|||
|
24 N :fzzz -0.0001 0.0003 0.0446 0.1997 0.2987 0.0000 0.3888
|
|||
|
25 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 0.0329 -0.0145
|
|||
|
26 N :g500 -0.0004 0.0010 -0.0009 -0.0102 0.0213 0.0000 -0.0290
|
|||
|
27 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 0.0327 -0.0368
|
|||
|
28 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 -0.0329 -0.0145
|
|||
|
29 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 -0.0327 -0.0368
|
|||
|
30 N :g500 -0.0003 0.0005 -0.0014 -0.0095 0.0028 0.0000 -0.0251
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 N :s 0.1375 0.0520 0.0000 0.3356 0.0000
|
|||
|
2 N :s 0.8192 0.3110 0.0000 0.7466 0.0000
|
|||
|
3 N :s -1.3811 -1.0535 -0.0000 -4.5092 -0.0000
|
|||
|
4 N :s -0.5186 1.0903 0.0000 6.6646 -0.0000
|
|||
|
5 N :s 8.6225 0.6158 -0.0000 3.2745 -0.0000
|
|||
|
6 N :pz -0.3808 -0.3254 0.0000 -0.3628 0.0000
|
|||
|
7 N :pz -0.8047 -3.8005 -0.0000 0.6710 -0.0000
|
|||
|
8 N :pz 3.5397 15.2999 0.0000 -3.2398 -0.0000
|
|||
|
9 N :pz -2.9999 -0.1029 0.0000 0.3162 -0.0000
|
|||
|
10 N :dxx -0.0699 0.0028 -0.0982 -0.1248 -0.1326
|
|||
|
11 N :dyy -0.0699 0.0028 0.0982 -0.1248 0.1326
|
|||
|
12 N :dzz 0.0031 -0.0676 -0.0000 -0.1578 -0.0000
|
|||
|
13 N :dxx 0.0080 -0.1801 0.7066 -0.4383 0.9805
|
|||
|
14 N :dyy 0.0080 -0.1801 -0.7066 -0.4383 -0.9805
|
|||
|
15 N :dzz -0.2976 0.1102 0.0000 -0.1386 0.0000
|
|||
|
16 N :dxx -1.5032 -0.3404 -0.1524 -1.2766 -0.3203
|
|||
|
17 N :dyy -1.5032 -0.3404 0.1524 -1.2766 0.3203
|
|||
|
18 N :dzz -0.3954 -1.8539 0.0000 -1.5314 0.0000
|
|||
|
19 N :fxxz -0.0256 -0.0822 0.0280 0.0378 -0.0205
|
|||
|
20 N :fyyz -0.0256 -0.0822 -0.0280 0.0378 0.0205
|
|||
|
21 N :fzzz -0.0164 -0.0682 -0.0000 0.0329 0.0000
|
|||
|
22 N :fxxz -0.3719 -1.5536 -0.3140 0.5063 0.2422
|
|||
|
23 N :fyyz -0.3719 -1.5536 0.3140 0.5063 -0.2422
|
|||
|
24 N :fzzz -0.4130 -1.6620 -0.0000 0.5515 0.0000
|
|||
|
25 N :g500 -0.0224 -0.0009 -0.0465 -0.0393 -0.0632
|
|||
|
26 N :g500 -0.0449 -0.0017 -0.0000 -0.0787 -0.0000
|
|||
|
27 N :g500 -0.0280 -0.0273 -0.0518 -0.0926 -0.0586
|
|||
|
28 N :g500 -0.0224 -0.0009 0.0465 -0.0393 0.0632
|
|||
|
29 N :g500 -0.0280 -0.0273 0.0518 -0.0926 0.0586
|
|||
|
30 N :g500 0.0008 -0.0228 -0.0000 -0.0548 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477
|
|||
|
2 N :px 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774
|
|||
|
3 N :px -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882
|
|||
|
4 N :px 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497
|
|||
|
5 N :dxz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215
|
|||
|
6 N :dxz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877
|
|||
|
7 N :dxz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127
|
|||
|
8 N :fxxx 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854
|
|||
|
9 N :fxyy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854
|
|||
|
10 N :fxzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866
|
|||
|
11 N :fxxx 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989
|
|||
|
12 N :fxyy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989
|
|||
|
13 N :fxzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642
|
|||
|
14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118
|
|||
|
15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118
|
|||
|
16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :px 0.0424 -0.0000 0.5112
|
|||
|
2 N :px 0.6691 0.0000 -0.0935
|
|||
|
3 N :px -2.5908 0.0000 -0.7482
|
|||
|
4 N :px -0.1074 -0.0000 -0.1681
|
|||
|
5 N :dxz 0.1089 0.0000 0.3903
|
|||
|
6 N :dxz -0.8501 -0.0000 -1.7893
|
|||
|
7 N :dxz 0.9806 0.0000 0.3103
|
|||
|
8 N :fxxx 0.0029 0.0035 0.0301
|
|||
|
9 N :fxyy 0.0029 -0.0105 0.0301
|
|||
|
10 N :fxzz 0.0541 0.0000 -0.1401
|
|||
|
11 N :fxxx 0.4444 0.0001 0.0740
|
|||
|
12 N :fxyy 0.4444 -0.0003 0.0740
|
|||
|
13 N :fxzz -0.3055 -0.0000 0.0260
|
|||
|
14 N :g500 0.0524 -0.1445 0.0267
|
|||
|
15 N :g500 0.0524 0.4335 0.0267
|
|||
|
16 N :g500 0.0297 0.0000 0.3930
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477
|
|||
|
2 N :py 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774
|
|||
|
3 N :py -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882
|
|||
|
4 N :py 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497
|
|||
|
5 N :dyz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215
|
|||
|
6 N :dyz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877
|
|||
|
7 N :dyz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127
|
|||
|
8 N :fxxy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854
|
|||
|
9 N :fyyy 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854
|
|||
|
10 N :fyzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866
|
|||
|
11 N :fxxy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989
|
|||
|
12 N :fyyy 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989
|
|||
|
13 N :fyzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642
|
|||
|
14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118
|
|||
|
15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118
|
|||
|
16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :py 0.0424 -0.0000 0.5112
|
|||
|
2 N :py 0.6691 0.0000 -0.0935
|
|||
|
3 N :py -2.5908 0.0000 -0.7482
|
|||
|
4 N :py -0.1074 -0.0000 -0.1681
|
|||
|
5 N :dyz 0.1089 0.0000 0.3903
|
|||
|
6 N :dyz -0.8501 -0.0000 -1.7893
|
|||
|
7 N :dyz 0.9806 0.0000 0.3103
|
|||
|
8 N :fxxy 0.0029 -0.0105 0.0301
|
|||
|
9 N :fyyy 0.0029 0.0035 0.0301
|
|||
|
10 N :fyzz 0.0541 -0.0000 -0.1401
|
|||
|
11 N :fxxy 0.4444 -0.0003 0.0740
|
|||
|
12 N :fyyy 0.4444 0.0001 0.0740
|
|||
|
13 N :fyzz -0.3055 -0.0000 0.0260
|
|||
|
14 N :g500 0.0524 0.4335 0.0267
|
|||
|
15 N :g500 0.0524 -0.1445 0.0267
|
|||
|
16 N :g500 0.0297 0.0000 0.3930
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.1597 0.1965 -0.2651 0.0000 0.0366 0.7592 1.9127
|
|||
|
2 N :dxy -0.7072 -1.4131 1.9609 -0.0000 -0.2151 -2.6116 -6.1246
|
|||
|
3 N :dxy 0.8527 0.3049 -0.6405 0.0000 0.0494 0.1997 0.6621
|
|||
|
4 N :fxyz -0.0026 -0.0560 -0.0409 -0.0000 -0.0816 -0.7900 0.2931
|
|||
|
5 N :fxyz 0.0185 0.6281 0.4843 0.0000 -0.0169 0.4062 -0.1828
|
|||
|
6 N :g500 0.0657 0.0929 -0.1263 0.2041 -0.0558 0.2680 0.5807
|
|||
|
7 N :g500 0.0657 0.0929 -0.1263 -0.2041 -0.0558 0.2680 0.5807
|
|||
|
8 N :g500 0.0655 0.1037 -0.1171 0.0000 0.4851 0.2028 0.6074
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -2.9100
|
|||
|
2 N :dxy 16.2907
|
|||
|
3 N :dxy -1.0557
|
|||
|
4 N :fxyz -0.0358
|
|||
|
5 N :fxyz 0.0457
|
|||
|
6 N :g500 -1.7776
|
|||
|
7 N :g500 -1.7776
|
|||
|
8 N :g500 -1.7724
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.77 seconds
|
|||
|
Total wall time used in SIRIUS : 0.39 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 23:27:34 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 167
|
|||
|
Number of t2 amplitudes : 59442
|
|||
|
Total number of amplitudes in ccsd : 59609
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.3101343934788900
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.3023508381497066
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.3753406270986943
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.4064570058286421
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.4083515188191598
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.4089924421098061
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.4088621995755801
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.4088741739627153
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.4088916785820658
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -109.4088877694017015
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -109.4088885990101119
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -109.4088878719169458
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -109.4088879510971992
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -109.4088879339520730
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -109.4088879463737527
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -109.4088879469464217
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.408887946946
|
|||
|
Final 2-norm of the CC vector function: 2.24534056D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.4518778383
|
|||
|
|
|||
|
Total MP2 energy: -109.3101343935
|
|||
|
|
|||
|
Total CC2 energy: -109.4088879469
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59609
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5303341450 14.4311261790
|
|||
|
2 0.5505830636 14.9821272829
|
|||
|
3 0.5747125378 15.6387236758
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.878553801956741
|
|||
|
@@ 1 2 -108.858304883352758
|
|||
|
@@ 1 3 -108.834175409166974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.7338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.2662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.242839 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.757941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | -0.125107 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | -0.131032 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.142359 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.233924 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.142359 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.233924 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.168563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9190
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.4414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.5586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.847155 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.283760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.100639 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.099031 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.099038 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.071002 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.109261 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.103425 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.103424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9308
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.6753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.3247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.387744 |
|
|||
|
| 2 2 | 1 1 | 82 | | 0.374828 |
|
|||
|
| 3 3 | 1 1 | 97 | | 0.374824 |
|
|||
|
| 5 5 | 1 2 | 140 | | -0.257488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.272903 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.466473 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.272902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9296
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133154
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 119051
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4918069693 13.3827483984
|
|||
|
2 0.5437121754 14.7951609042
|
|||
|
3 0.6029511840 16.4071363281
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.917080977661158
|
|||
|
@@ 1 2 -108.865175771554561
|
|||
|
@@ 1 3 -108.805936762932561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8412 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3615 % / 4.7973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | -0.308086 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.892174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 85 29 | (+) 32768 | 0.055098 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.080369 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.079750 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.102651 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 101 29 | (+) 34248 | 0.055098 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.080369 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.079750 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.102651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192708
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8124 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7428 % / 2.4449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.203800 |
|
|||
|
| 1 1 | 1 3 | 55 | | 0.900923 |
|
|||
|
| 5 5 | 1 2 | 140 | | 0.248305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.041213 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042571 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042571 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.052719 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.052599 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.052719 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.052599 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.047513 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.056150 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.056150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195768
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8664 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 18.2828 % / 1.8509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 55 | | 0.194861 |
|
|||
|
| 2 2 | 1 1 | 82 | | -0.587887 |
|
|||
|
| 3 3 | 1 1 | 97 | | -0.587887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.408159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178736
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4442670301 12.0891208492
|
|||
|
2 0.5958688222 16.2144154593
|
|||
|
3 0.6359072548 17.3039166320
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.964620916798921
|
|||
|
@@ 2 2 -108.813019124756707
|
|||
|
@@ 2 3 -108.772980692157915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.5379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.4621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | 0.219010 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.768926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 9 25 3 1 | 41 25 | 29321 | 0.114775 |
|
|||
|
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.161115 |
|
|||
|
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.208610 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.313570 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.263131 |
|
|||
|
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.159227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.956573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069489 |
|
|||
|
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.081113 |
|
|||
|
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.125196 |
|
|||
|
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.117496 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.3307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 31 | | -0.815797 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.389529 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.102500 |
|
|||
|
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.118992 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.143937 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.126446 |
|
|||
|
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.090338 |
|
|||
|
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.116663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185115
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4125779633 11.2268174768
|
|||
|
2 0.5808281331 15.8051374896
|
|||
|
3 0.6188041949 16.8385186983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.996309983615220
|
|||
|
@@ 2 2 -108.828059813852704
|
|||
|
@@ 2 3 -108.790083752039635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1450 % / 6.3777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 97 | | 0.932350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.066422 |
|
|||
|
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.078907 |
|
|||
|
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.063996 |
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.107854 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.102835 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.126796 |
|
|||
|
| 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | 0.062071 |
|
|||
|
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.090595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4292 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8288 % / 1.7420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.959772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.036682 |
|
|||
|
| 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.037914 |
|
|||
|
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.051715 |
|
|||
|
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.051485 |
|
|||
|
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.055397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197412
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.9888 % / 5.6208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 46 | | 0.209399 |
|
|||
|
| 2 1 | 1 3 | 31 | | -0.858035 |
|
|||
|
| 6 5 | 1 2 | 97 | | 0.309902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.150381 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.103482 |
|
|||
|
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.102797 |
|
|||
|
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.057645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54244
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4442675787 12.0891357766
|
|||
|
2 0.5958689889 16.2144199970
|
|||
|
3 0.6359072142 17.3039155285
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.964620368225710
|
|||
|
@@ 3 2 -108.813018958001251
|
|||
|
@@ 3 3 -108.772980732708021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.5376 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | -0.219005 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.768924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 25 3 1 | 41 25 | 29321 | -0.114771 |
|
|||
|
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.161104 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.263143 |
|
|||
|
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.159228 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.313567 |
|
|||
|
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.208612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164362
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.956573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069488 |
|
|||
|
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.081109 |
|
|||
|
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.117495 |
|
|||
|
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.125196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3039 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.3307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 31 | | 0.815799 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.389523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.116664 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.126446 |
|
|||
|
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.090335 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.143944 |
|
|||
|
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.118987 |
|
|||
|
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.102503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185115
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108376
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4125773093 11.2267996806
|
|||
|
2 0.5808283261 15.8051427416
|
|||
|
3 0.6188037724 16.8385072017
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.996310637612467
|
|||
|
@@ 3 2 -108.828059620845124
|
|||
|
@@ 3 3 -108.790084174532524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4772 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1450 % / 6.3778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 97 | | 0.932349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.066420 |
|
|||
|
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.078910 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.126798 |
|
|||
|
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.090595 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.107849 |
|
|||
|
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.063998 |
|
|||
|
| 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.062072 |
|
|||
|
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.102836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191287
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8288 % / 1.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | 0.959770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.036683 |
|
|||
|
| 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.037916 |
|
|||
|
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.055394 |
|
|||
|
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.051712 |
|
|||
|
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.051482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197413
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.9883 % / 5.6218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 54 | | -0.209385 |
|
|||
|
| 3 1 | 1 3 | 31 | | 0.858033 |
|
|||
|
| 7 5 | 1 2 | 97 | | -0.309906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | 0.057643 |
|
|||
|
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.102835 |
|
|||
|
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.150385 |
|
|||
|
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.103455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055173
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 49540
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5967355601 16.2380005969
|
|||
|
2 0.6053597729 16.4726773652
|
|||
|
3 0.7097823374 19.3141598888
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.812152386872498
|
|||
|
@@ 4 2 -108.803528174063160
|
|||
|
@@ 4 3 -108.699105609533291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.4487 %
|
|||
|
|
|||
|
Double Excitation Contribution : 59.5513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.432429 |
|
|||
|
| 3 2 | 1 1 | 25 | | -0.432417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.392961 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.340425 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.392972 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.340436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
Printed all single excitations greater than 0.127199
|
|||
|
|
|||
|
Printed all double excitations greater than 0.154339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 40.5114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 59.4886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.432795 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.432824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.368022 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.368020 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.367993 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.367995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.127297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.154258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0162
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 5 1 | 44 | | 0.011091 |
|
|||
|
| 3 2 | 5 1 | 29 | | -0.011090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499931 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499945 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499939 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99010
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6043581143 16.4454208479
|
|||
|
2 0.6055608883 16.4781499951
|
|||
|
3 0.7103099444 19.3285168042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.804529832672046
|
|||
|
@@ 4 2 -108.803327058606371
|
|||
|
@@ 4 3 -108.698578002583730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 72.2282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1312 % / 26.6405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | -0.578063 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.578005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.281353 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.205154 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.281378 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.205175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.105398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.1181 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1600 % / 23.7218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 40 | | 0.590104 |
|
|||
|
| 3 2 | 1 1 | 25 | | 0.590167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.250396 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.210711 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.250365 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.210689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0311 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0001 % / 99.9687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 41 | | -0.004414 |
|
|||
|
| 2 3 | 5 1 | 44 | | 0.010219 |
|
|||
|
| 3 2 | 2 1 | 26 | | -0.004420 |
|
|||
|
| 3 2 | 5 1 | 29 | | 0.010219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.458136 |
|
|||
|
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.538426 |
|
|||
|
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.458195 |
|
|||
|
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.538472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59136
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 85
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.101
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
2 3.68832012D-01 2.57498033D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.68832012D-01-2.57498033D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33586018
|
|||
|
2 0.36883201
|
|||
|
3 0.36883201
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00257498
|
|||
|
3 -0.00257498
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.68095392D-01 9.50770500D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.68095392D-01-9.50770500D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584867
|
|||
|
2 0.36809539
|
|||
|
3 0.36809539
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00950771
|
|||
|
3 -0.00950771
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67836285D-01 1.01417746D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67836285D-01-1.01417746D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36783628
|
|||
|
3 0.36783628
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01014177
|
|||
|
3 -0.01014177
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67852079D-01 1.01950322D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67852079D-01-1.01950322D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36785208
|
|||
|
3 0.36785208
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01019503
|
|||
|
3 -0.01019503
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67852160D-01 1.02359514D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67852160D-01-1.02359514D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36785216
|
|||
|
3 0.36785216
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01023595
|
|||
|
3 -0.01023595
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67840538D-01 1.02689766D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67840538D-01-1.02689766D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36784054
|
|||
|
3 0.36784054
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01026898
|
|||
|
3 -0.01026898
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67835138D-01 1.02765109D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67835138D-01-1.02765109D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36783514
|
|||
|
3 0.36783514
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027651
|
|||
|
3 -0.01027651
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67858429D-01 1.02713518D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67858429D-01-1.02713518D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36785843
|
|||
|
3 0.36785843
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027135
|
|||
|
3 -0.01027135
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67861645D-01 1.02715098D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67861645D-01-1.02715098D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36786164
|
|||
|
3 0.36786164
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027151
|
|||
|
3 -0.01027151
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67870346D-01 1.02733177D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67870346D-01-1.02733177D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36787035
|
|||
|
3 0.36787035
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027332
|
|||
|
3 -0.01027332
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67870895D-01 1.02776551D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67870895D-01-1.02776551D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36787089
|
|||
|
3 0.36787089
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027766
|
|||
|
3 -0.01027766
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67848296D-01 1.02780903D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67848296D-01-1.02780903D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36784830
|
|||
|
3 0.36784830
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027809
|
|||
|
3 -0.01027809
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67849063D-01 1.02771781D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67849063D-01-1.02771781D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36784906
|
|||
|
3 0.36784906
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01027718
|
|||
|
3 -0.01027718
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67839206D-01 1.02809050D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67839206D-01-1.02809050D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36783921
|
|||
|
3 0.36783921
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01028090
|
|||
|
3 -0.01028090
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67817928D-01 1.02934254D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67817928D-01-1.02934254D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36781793
|
|||
|
3 0.36781793
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01029343
|
|||
|
3 -0.01029343
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67822916D-01 1.02960300D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67822916D-01-1.02960300D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36782292
|
|||
|
3 0.36782292
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01029603
|
|||
|
3 -0.01029603
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67824131D-01 1.03039402D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67824131D-01-1.03039402D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36782413
|
|||
|
3 0.36782413
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030394
|
|||
|
3 -0.01030394
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67814668D-01 1.03051768D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67814668D-01-1.03051768D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36781467
|
|||
|
3 0.36781467
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030518
|
|||
|
3 -0.01030518
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67806691D-01 1.03058673D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67806691D-01-1.03058673D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36780669
|
|||
|
3 0.36780669
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030587
|
|||
|
3 -0.01030587
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67806159D-01 1.03053960D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67806159D-01-1.03053960D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36780616
|
|||
|
3 0.36780616
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030540
|
|||
|
3 -0.01030540
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67802738D-01 1.03071424D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67802738D-01-1.03071424D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36780274
|
|||
|
3 0.36780274
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030714
|
|||
|
3 -0.01030714
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67801544D-01 1.03075001D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67801544D-01-1.03075001D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36780154
|
|||
|
3 0.36780154
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030750
|
|||
|
3 -0.01030750
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67797501D-01 1.03057450D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67797501D-01-1.03057450D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36779750
|
|||
|
3 0.36779750
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030575
|
|||
|
3 -0.01030575
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67797683D-01 1.03046468D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67797683D-01-1.03046468D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36779768
|
|||
|
3 0.36779768
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030465
|
|||
|
3 -0.01030465
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67800815D-01 1.03045415D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67800815D-01-1.03045415D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36780082
|
|||
|
3 0.36780082
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030454
|
|||
|
3 -0.01030454
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67799676D-01 1.03043674D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67799676D-01-1.03043674D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36779968
|
|||
|
3 0.36779968
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030437
|
|||
|
3 -0.01030437
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67791765D-01 1.03039541D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67791765D-01-1.03039541D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36779177
|
|||
|
3 0.36779177
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030395
|
|||
|
3 -0.01030395
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67785187D-01 1.03026319D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67785187D-01-1.03026319D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778519
|
|||
|
3 0.36778519
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030263
|
|||
|
3 -0.01030263
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67784208D-01 1.03021923D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67784208D-01-1.03021923D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778421
|
|||
|
3 0.36778421
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030219
|
|||
|
3 -0.01030219
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67783476D-01 1.03017885D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67783476D-01-1.03017885D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778348
|
|||
|
3 0.36778348
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030179
|
|||
|
3 -0.01030179
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67781445D-01 1.03015931D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67781445D-01-1.03015931D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778144
|
|||
|
3 0.36778144
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030159
|
|||
|
3 -0.01030159
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67781103D-01 1.03013541D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67781103D-01-1.03013541D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778110
|
|||
|
3 0.36778110
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030135
|
|||
|
3 -0.01030135
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67780147D-01 1.03008271D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67780147D-01-1.03008271D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778015
|
|||
|
3 0.36778015
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030083
|
|||
|
3 -0.01030083
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67780542D-01 1.03004822D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67780542D-01-1.03004822D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778054
|
|||
|
3 0.36778054
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030048
|
|||
|
3 -0.01030048
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67781368D-01 1.03004544D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67781368D-01-1.03004544D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36778137
|
|||
|
3 0.36778137
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030045
|
|||
|
3 -0.01030045
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
2 3.67778652D-01 1.03002315D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 3.67778652D-01-1.03002315D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33584652
|
|||
|
2 0.36777865
|
|||
|
3 0.36777865
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.01030023
|
|||
|
3 -0.01030023
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
|||
|
|
|||
|
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
|||
|
Date and time (Linux) : Wed Jan 22 23:29:33 2020
|
|||
|
Host name : nazare095.cluster
|
|||
|
|
|||
|
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
|||
|
|
|||
|
Total CPU time used in DALTON: 7 minutes 47 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 0 seconds
|
|||
|
|
|||
|
|
|||
|
QTRACE dump of internal trace stack
|
|||
|
|
|||
|
========================
|
|||
|
level module
|
|||
|
========================
|
|||
|
6 CCEQ_SOL
|
|||
|
5 CC_EXCI
|
|||
|
4 CC_DRV
|
|||
|
3 CC
|
|||
|
2 DALTON
|
|||
|
1 DALTON main
|
|||
|
========================
|
|||
|
|