7979 lines
322 KiB
Plaintext
7979 lines
322 KiB
Plaintext
|
||
|
||
************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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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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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
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,
|
||
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,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
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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|
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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)
|
||
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)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
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)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
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)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
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)
|
||
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)
|
||
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)
|
||
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)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
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)
|
||
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)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Oct 9 17:20:53 2019
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||
Host name : nazare079.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 3.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.43961394 Isotope 1
|
||
1 : 0.00000000 0.00000000 3.06038606 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4396139375
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.852120
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.022955 0.000000 1.000000 0.000000
|
||
IC 3.022955 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 167180.47 MHz ( 5.576540 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.857142857143 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.74154425 4.42656367 14.76542705
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.480036 -0.574155 -0.173084 -0.076724
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:53 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 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 4 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 )
|
||
@ 1 -7.92184542422 6.29D-01 -7.92D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.968634
|
||
@ MULPOP Li 0.65; H -0.65;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97384912818 1.62D-01 -5.20D-02 2 0 0 0
|
||
Virial theorem: -V/T = 2.002359
|
||
@ MULPOP Li 0.40; H -0.40;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97836313708 2.92D-02 -4.51D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.009570
|
||
@ MULPOP Li 0.26; H -0.26;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97866659742 5.29D-03 -3.03D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.010324
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97868322924 1.56D-03 -1.66D-05 2 0 0 0
|
||
Virial theorem: -V/T = 2.010237
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97868510818 2.26D-04 -1.88D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.010213
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97868513573 1.52D-05 -2.75D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.010206
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97868513580 1.74D-06 -7.87D-11 2 0 0 0
|
||
Virial theorem: -V/T = 2.010206
|
||
@ MULPOP Li 0.21; H -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.97868513581 4.21D-07 -1.37D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.978685135806 4.21D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.47088713 -0.28599353 -0.00348432 0.10198274 0.14736434
|
||
0.25675251 0.35994331 0.50992044 0.72758141 0.90377633
|
||
1.96435172
|
||
|
||
2 B1 0.04024845 0.17234043 0.36073327 1.74840580
|
||
|
||
3 B2 0.04024845 0.17234043 0.36073327 1.74840580
|
||
|
||
4 A2 0.35994331
|
||
|
||
E(LUMO) : -0.00348432 au (symmetry 1)
|
||
- E(HOMO) : -0.28599353 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28250922 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.017 0.004
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.978685135806
|
||
@ Nuclear repulsion: 0.857142857143
|
||
@ Electronic energy: -8.835827992949
|
||
|
||
@ Final gradient norm: 0.000000420539
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:53 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 1.0005 -0.0229 0.1258 -0.0068 -0.4567 -0.2683 -0.0000
|
||
2 Li :s 0.0021 0.2615 0.0392 0.1040 -1.4375 -0.8597 -0.0000
|
||
3 Li :s -0.0043 0.1376 -0.7817 0.5495 1.7382 0.4377 0.0000
|
||
4 Li :pz -0.0101 0.2249 0.2219 -0.3899 0.6414 -0.9550 -0.0000
|
||
5 Li :pz 0.0022 0.0321 0.4813 1.1590 -0.1786 0.3002 -0.0000
|
||
6 Li :dxx -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 -0.5000
|
||
7 Li :dyy -0.0005 -0.0160 0.0024 0.0019 -0.0476 -0.1753 0.5000
|
||
8 Li :dzz -0.0033 0.0227 -0.0198 0.0443 -0.0834 0.2293 -0.0000
|
||
9 H :s 0.0033 0.6404 0.1237 -0.1701 0.0086 0.1757 0.0000
|
||
10 H :s 0.0062 -0.0023 0.0135 -0.5346 -0.2851 0.5292 0.0000
|
||
11 H :pz -0.0016 -0.0097 0.0007 0.0066 -0.0005 0.0197 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.4104 0.7838 -0.1541 0.3810
|
||
2 Li :s 1.0781 3.5714 -0.3078 1.1729
|
||
3 Li :s 0.2677 0.3712 -0.3291 0.0344
|
||
4 Li :pz 1.5816 -0.2452 0.0057 0.9505
|
||
5 Li :pz 0.1224 -0.0302 -0.2707 -0.0523
|
||
6 Li :dxx -0.3863 -1.0302 -0.0005 -0.2641
|
||
7 Li :dyy -0.3863 -1.0302 -0.0005 -0.2641
|
||
8 Li :dzz 0.8547 -1.1780 0.2181 0.2222
|
||
9 H :s 0.1067 -0.0238 -2.4229 0.1627
|
||
10 H :s -2.6180 0.4381 2.6571 -1.3913
|
||
11 H :pz 0.0154 -0.0444 0.0357 1.1361
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.1030 -1.2671 0.1640 -0.1398
|
||
2 Li :px 0.9304 0.8816 -0.0597 0.0249
|
||
3 Li :dxz -0.0557 0.1267 0.9889 -0.2554
|
||
4 H :px 0.0061 -0.0094 0.0078 1.0368
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.1030 -1.2671 0.1640 -0.1398
|
||
2 Li :py 0.9304 0.8816 -0.0597 0.0249
|
||
3 Li :dyz -0.0557 0.1267 0.9889 -0.2554
|
||
4 H :py 0.0061 -0.0094 0.0078 1.0368
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:53 2019
|
||
Host name : nazare079.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 : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0023313906034144
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0023283750528282
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0025262677345186
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0025539338816305
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0025482663875032
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0025488370297371
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0025489282439235
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0025489237392069
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.002548923739
|
||
Final 2-norm of the CC vector function: 2.09339856D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total MP2 energy: -8.0023313906
|
||
|
||
Total CC2 energy: -8.0025489237
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1240017760 3.3742599700
|
||
2 0.2405742231 6.5463576150
|
||
3 0.2704452782 7.3591903740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.878547147717751
|
||
@@ 1 2 -7.761974700667509
|
||
@@ 1 3 -7.732103645496977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3645 %
|
||
|
||
Double Excitation Contribution : 4.6355 %
|
||
|
||
||T1||/||T2|| : 4.5357
|
||
|
||
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 | 10 | | 0.945440 |
|
||
| 1 1 | 3 2 | 12 | | 0.201655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115248 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.137715 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078124 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.062141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.195310
|
||
|
||
Printed all double excitations greater than 0.043060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1681 %
|
||
|
||
Double Excitation Contribution : 2.8319 %
|
||
|
||
||T1||/||T2|| : 5.8576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.962604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057502 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.119361 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.050144 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.047207 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.051461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197148
|
||
|
||
Printed all double excitations greater than 0.033657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0617 %
|
||
|
||
Double Excitation Contribution : 4.9383 %
|
||
|
||
||T1||/||T2|| : 4.3875
|
||
|
||
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 | 10 | | -0.222025 |
|
||
| 1 1 | 3 2 | 12 | | 0.935008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.128580 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.129327 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082036 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.066512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.194999
|
||
|
||
Printed all double excitations greater than 0.044444
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1011293115 2.7518685500
|
||
2 0.2021156515 5.4998466471
|
||
3 0.2684494432 7.3048809401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.901419612242022
|
||
@@ 1 2 -7.800433272264655
|
||
@@ 1 3 -7.734099480530231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0009 % / 0.5183 %
|
||
|
||
||T1||/||T2|| : 13.8421
|
||
|
||
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 | 10 | | 0.895392 |
|
||
| 1 1 | 2 2 | 11 | | -0.351475 |
|
||
| 1 1 | 4 2 | 13 | | 0.215964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043628 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.014937 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037369 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.031923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0005 % / 0.6755 %
|
||
|
||
||T1||/||T2|| : 12.1208
|
||
|
||
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 | 10 | | 0.342195 |
|
||
| 1 1 | 2 2 | 11 | | 0.851730 |
|
||
| 1 1 | 3 2 | 12 | | 0.304944 |
|
||
| 1 1 | 4 2 | 13 | | -0.207404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063741 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024686 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.031490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0005 % / 0.7958 %
|
||
|
||
||T1||/||T2|| : 11.1615
|
||
|
||
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 | 10 | | -0.252097 |
|
||
| 1 1 | 3 2 | 12 | | 0.720252 |
|
||
| 1 1 | 4 2 | 13 | | 0.615422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.032474 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.031097 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.032717 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.044463 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.021277 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.033444 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.025336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.017847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1612719545 4.3884331163
|
||
2 0.2663612531 7.2480583960
|
||
3 0.4336184138 11.7993572596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.841276969235500
|
||
@@ 2 2 -7.736187670666983
|
||
@@ 2 3 -7.568930509895408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6630 %
|
||
|
||
Double Excitation Contribution : 5.3370 %
|
||
|
||
||T1||/||T2|| : 4.2115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.916294 |
|
||
| 2 1 | 2 2 | 6 | | -0.321763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.115843 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.133646 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089645 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.066461 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.052078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2000 %
|
||
|
||
Double Excitation Contribution : 4.8000 %
|
||
|
||
||T1||/||T2|| : 4.4535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.327964 |
|
||
| 2 1 | 2 2 | 6 | | 0.916773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.062319 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.104300 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.112813 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.102890 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.065263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9236 %
|
||
|
||
Double Excitation Contribution : 4.0764 %
|
||
|
||
||T1||/||T2|| : 4.8509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.976357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.065909 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.051798 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.076495 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.092691 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.094892 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1483396794 4.0365280102
|
||
2 0.2608220407 7.0973287610
|
||
3 0.3922058473 10.6724640015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.854209244322295
|
||
@@ 2 2 -7.741726883000169
|
||
@@ 2 3 -7.610343076392990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0009 % / 0.7103 %
|
||
|
||
||T1||/||T2|| : 11.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.898600 |
|
||
| 2 1 | 2 2 | 6 | | -0.394174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038066 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051572 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032480 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.9526 %
|
||
|
||
||T1||/||T2|| : 10.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.413214 |
|
||
| 2 1 | 2 2 | 6 | | 0.890382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027350 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.036697 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.041337 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.050753 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034976 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.7334 %
|
||
|
||
||T1||/||T2|| : 11.6295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.211492 |
|
||
| 2 1 | 3 2 | 7 | | -0.969138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021992 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018703 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.040984 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.044282 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.032213 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1612719545 4.3884331163
|
||
2 0.2663612531 7.2480583960
|
||
3 0.4336184138 11.7993572596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.841276969235499
|
||
@@ 3 2 -7.736187670666983
|
||
@@ 3 3 -7.568930509895408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6630 %
|
||
|
||
Double Excitation Contribution : 5.3370 %
|
||
|
||
||T1||/||T2|| : 4.2115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.916294 |
|
||
| 3 1 | 2 2 | 6 | | -0.321763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.115843 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.133646 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089645 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.066461 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.052078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2000 %
|
||
|
||
Double Excitation Contribution : 4.8000 %
|
||
|
||
||T1||/||T2|| : 4.4535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.327964 |
|
||
| 3 1 | 2 2 | 6 | | 0.916773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.062319 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.104300 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.112813 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.102890 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.065263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9236 %
|
||
|
||
Double Excitation Contribution : 4.0764 %
|
||
|
||
||T1||/||T2|| : 4.8509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.976357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.065909 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.051798 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.076495 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.092691 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.094892 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1483396794 4.0365280102
|
||
2 0.2608220407 7.0973287610
|
||
3 0.3922058473 10.6724640015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.854209244322296
|
||
@@ 3 2 -7.741726883000169
|
||
@@ 3 3 -7.610343076392990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0009 % / 0.7103 %
|
||
|
||
||T1||/||T2|| : 11.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.898600 |
|
||
| 3 1 | 2 2 | 6 | | -0.394174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038066 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051572 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032480 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.9526 %
|
||
|
||
||T1||/||T2|| : 10.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.413214 |
|
||
| 3 1 | 2 2 | 6 | | 0.890382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027350 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.036697 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.041337 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.050753 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034976 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.7334 %
|
||
|
||
||T1||/||T2|| : 11.6295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.211492 |
|
||
| 3 1 | 3 2 | 7 | | -0.969138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021992 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018703 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.040984 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.044282 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.032213 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4210886419 11.4584048203
|
||
2 0.6533818063 17.7794233679
|
||
3 0.7845759532 21.3493977038
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.581460281872735
|
||
@@ 4 2 -7.349167117406151
|
||
@@ 4 3 -7.217972970562810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3724 %
|
||
|
||
Double Excitation Contribution : 5.6276 %
|
||
|
||
||T1||/||T2|| : 4.0950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.971454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.064175 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.049953 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.107892 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.117373 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.109998 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.067061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3436 %
|
||
|
||
Double Excitation Contribution : 99.6564 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.058617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.997995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
Printed all single excitations greater than 0.011723
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707105 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4217905540 11.4775048203
|
||
2 0.6524839703 17.7549920072
|
||
3 0.7845772320 21.3494325026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580758369767186
|
||
@@ 4 2 -7.350064953421714
|
||
@@ 4 3 -7.217971691728497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0005 % / 0.7905 %
|
||
|
||
||T1||/||T2|| : 11.1993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.996037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.044067 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.052842 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.042676 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.033837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9987 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.003592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000718
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0025489237392069
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0082032045690283
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0106987813782418
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0109447603701724
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0110803083358704
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0110677229935483
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0110710950255246
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0110754795438819
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0110762742504917
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0110761565701285
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0110761154417069
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0110761164722728
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.011076116472
|
||
Final 2-norm of the CC vector function: 6.24268539D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total RSTAR energy: -8.0025489237
|
||
|
||
Total CCSD energy: -8.0110761165
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139297933 3.1001873781
|
||
2 0.2307085084 6.2778978632
|
||
3 0.2626740125 7.1477234767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.897146323185363
|
||
@@ 1 2 -7.780367608050129
|
||
@@ 1 3 -7.748402103949728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0994 %
|
||
|
||
Double Excitation Contribution : 10.9006 %
|
||
|
||
||T1||/||T2|| : 2.8590
|
||
|
||
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 | 10 | | 0.910041 |
|
||
| 1 1 | 3 2 | 12 | | 0.200488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.142699 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204171 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.153983 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.188785
|
||
|
||
Printed all double excitations greater than 0.066032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9685 %
|
||
|
||
Double Excitation Contribution : 8.0315 %
|
||
|
||
||T1||/||T2|| : 3.3839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.928984 |
|
||
| 1 1 | 3 2 | 12 | | 0.200483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106639 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.181812 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067245 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109360 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.191800
|
||
|
||
Printed all double excitations greater than 0.056680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8359 %
|
||
|
||
Double Excitation Contribution : 10.1641 %
|
||
|
||
||T1||/||T2|| : 2.9730
|
||
|
||
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 | 10 | | -0.230827 |
|
||
| 1 1 | 3 2 | 12 | | 0.901511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150654 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178097 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148419 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.189564
|
||
|
||
Printed all double excitations greater than 0.063762
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0983134920 2.6752462046
|
||
2 0.1994864350 5.4283020279
|
||
3 0.2617623549 7.1229160108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.912762624443334
|
||
@@ 1 2 -7.811589681456274
|
||
@@ 1 3 -7.749313761575433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 1.3696 %
|
||
|
||
||T1||/||T2|| : 8.4817
|
||
|
||
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 | 10 | | 0.905768 |
|
||
| 1 1 | 2 2 | 11 | | -0.321034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064804 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062398 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6668 %
|
||
|
||
||T1||/||T2|| : 7.6794
|
||
|
||
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 | 10 | | 0.273268 |
|
||
| 1 1 | 2 2 | 11 | | 0.870983 |
|
||
| 1 1 | 3 2 | 12 | | 0.303057 |
|
||
| 1 1 | 4 2 | 13 | | -0.208619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091650 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025875 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037820 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027425 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037598 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 2.5951 %
|
||
|
||
||T1||/||T2|| : 6.1253
|
||
|
||
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 | 10 | | -0.258750 |
|
||
| 1 1 | 3 2 | 12 | | 0.901599 |
|
||
| 1 1 | 4 2 | 13 | | 0.245017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044012 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064134 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090321 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074799 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197387
|
||
|
||
|
||
Printed all double excitations greater than 0.032225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1510263785 4.1096368106
|
||
2 0.2564564432 6.9785348083
|
||
3 0.4211046180 11.4588395518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.860049737994187
|
||
@@ 2 2 -7.754619673300462
|
||
@@ 2 3 -7.589971498515662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5769 %
|
||
|
||
Double Excitation Contribution : 11.4231 %
|
||
|
||
||T1||/||T2|| : 2.7846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.877229 |
|
||
| 2 1 | 2 2 | 6 | | -0.334248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143665 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.182930 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148185 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127950 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069811 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188231
|
||
|
||
Printed all double excitations greater than 0.067596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2095 %
|
||
|
||
Double Excitation Contribution : 10.7905 %
|
||
|
||
||T1||/||T2|| : 2.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.350871 |
|
||
| 2 1 | 2 2 | 6 | | 0.874215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077212 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143539 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169167 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165755 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188902
|
||
|
||
Printed all double excitations greater than 0.065698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9521 %
|
||
|
||
Double Excitation Contribution : 11.0479 %
|
||
|
||
||T1||/||T2|| : 2.8375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.937107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.138784 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176117 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184535 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188629
|
||
|
||
Printed all double excitations greater than 0.066477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408441164 3.8325633655
|
||
2 0.2522637350 6.8644454160
|
||
3 0.3848055201 10.4710908546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.870232000057309
|
||
@@ 2 2 -7.758812381448126
|
||
@@ 2 3 -7.626270596332395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2876 %
|
||
|
||
||T1||/||T2|| : 6.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.890269 |
|
||
| 2 1 | 2 2 | 6 | | -0.397577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063786 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083130 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065564 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060252 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031821 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197698
|
||
|
||
|
||
Printed all double excitations greater than 0.030259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.5929 %
|
||
|
||
||T1||/||T2|| : 6.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.416524 |
|
||
| 2 1 | 2 2 | 6 | | 0.882168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032255 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045191 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.066864 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084539 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070548 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2814 %
|
||
|
||
||T1||/||T2|| : 6.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.968225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030811 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072145 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080352 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064331 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197705
|
||
|
||
|
||
Printed all double excitations greater than 0.030213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1510263785 4.1096368106
|
||
2 0.2564564432 6.9785348083
|
||
3 0.4211046180 11.4588395518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.860049737994188
|
||
@@ 3 2 -7.754619673300464
|
||
@@ 3 3 -7.589971498515661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5769 %
|
||
|
||
Double Excitation Contribution : 11.4231 %
|
||
|
||
||T1||/||T2|| : 2.7846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.877229 |
|
||
| 3 1 | 2 2 | 6 | | -0.334248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143665 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.182930 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148185 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127950 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069811 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188231
|
||
|
||
Printed all double excitations greater than 0.067596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2095 %
|
||
|
||
Double Excitation Contribution : 10.7905 %
|
||
|
||
||T1||/||T2|| : 2.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.350871 |
|
||
| 3 1 | 2 2 | 6 | | 0.874215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077212 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143539 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169167 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165755 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188902
|
||
|
||
Printed all double excitations greater than 0.065698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9521 %
|
||
|
||
Double Excitation Contribution : 11.0479 %
|
||
|
||
||T1||/||T2|| : 2.8375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.937107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.138784 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176117 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184535 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188629
|
||
|
||
Printed all double excitations greater than 0.066477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408441164 3.8325633655
|
||
2 0.2522637350 6.8644454160
|
||
3 0.3848055201 10.4710908546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.870232000057309
|
||
@@ 3 2 -7.758812381448127
|
||
@@ 3 3 -7.626270596332396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2876 %
|
||
|
||
||T1||/||T2|| : 6.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.890269 |
|
||
| 3 1 | 2 2 | 6 | | -0.397577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063786 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083130 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065564 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060252 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031821 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197698
|
||
|
||
|
||
Printed all double excitations greater than 0.030259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.5929 %
|
||
|
||
||T1||/||T2|| : 6.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.416524 |
|
||
| 3 1 | 2 2 | 6 | | 0.882168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032255 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045191 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.066864 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084539 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070548 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2814 %
|
||
|
||
||T1||/||T2|| : 6.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.968225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030811 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072145 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080352 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064331 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197705
|
||
|
||
|
||
Printed all double excitations greater than 0.030213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4093694393 11.1395090970
|
||
2 0.5630924761 15.3225257133
|
||
3 0.6549634516 17.8224621250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.601706677158225
|
||
@@ 4 2 -7.447983640358252
|
||
@@ 4 3 -7.356112664871604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2257 %
|
||
|
||
Double Excitation Contribution : 11.7743 %
|
||
|
||
||T1||/||T2|| : 2.7373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145018 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180530 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162740 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.187857
|
||
|
||
Printed all double excitations greater than 0.068627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2672 %
|
||
|
||
Double Excitation Contribution : 99.7328 %
|
||
|
||
||T1||/||T2|| : 0.0518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670303 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392650 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266518 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392650 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.010338
|
||
|
||
Printed all double excitations greater than 0.199733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634716 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291451 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634716 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4097032300 11.1485920035
|
||
2 0.5518329380 15.0161380953
|
||
3 0.6598304486 17.9548998512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.601372886476650
|
||
@@ 4 2 -7.459243178484813
|
||
@@ 4 3 -7.351245667840026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.7547 %
|
||
|
||
||T1||/||T2|| : 5.9408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077013 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095247 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.084953 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197225
|
||
|
||
|
||
Printed all double excitations greater than 0.033199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 99.9978 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.679237 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.397897 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283055 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.397897 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8962 %
|
||
|
||
||T1||/||T2|| : 0.0321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.032049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.632746 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.289098 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.632759 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.289079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.006410
|
||
|
||
|
||
Printed all double excitations greater than 0.199897
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0110761164722728
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0110866406299071
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0110887593624973
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0110899143837173
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0110905511868751
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0110906533833290
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0110906136810200
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0110906079216875
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.011090607922
|
||
Final 2-norm of the CC vector function: 5.12193918D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
|
||
Total RSTAR energy: -8.0110761165
|
||
|
||
Total CC3 energy: -8.0110906079
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1138358535 3.0976311470
|
||
2 0.2306888693 6.2773634559
|
||
3 0.2626228120 7.1463302405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.897254754401616
|
||
@@ 1 2 -7.780401738604879
|
||
@@ 1 3 -7.748467795888290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0597 %
|
||
|
||
Double Excitation Contribution : 10.9403 %
|
||
|
||
||T1||/||T2|| : 2.8532
|
||
|
||
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 | 10 | | 0.909766 |
|
||
| 1 1 | 3 2 | 12 | | 0.200601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.188743
|
||
|
||
Printed all double excitations greater than 0.066152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9539 %
|
||
|
||
Double Excitation Contribution : 8.0461 %
|
||
|
||
||T1||/||T2|| : 3.3806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.928937 |
|
||
| 1 1 | 3 2 | 12 | | 0.200178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106827 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.191785
|
||
|
||
Printed all double excitations greater than 0.056731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8067 %
|
||
|
||
Double Excitation Contribution : 10.1933 %
|
||
|
||
||T1||/||T2|| : 2.9682
|
||
|
||
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 | 10 | | -0.231051 |
|
||
| 1 1 | 3 2 | 12 | | 0.901432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150979 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178416 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148629 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.189533
|
||
|
||
Printed all double excitations greater than 0.063854
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113836 3.097631
|
||
2 0.230689 6.277363
|
||
3 0.262623 7.146330
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.748467795096190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0597 %
|
||
|
||
Double Excitation Contribution : 10.9403 %
|
||
|
||
||T1||/||T2|| : 2.8532
|
||
|
||
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 | 10 | | 0.909766 |
|
||
| 1 1 | 3 2 | 12 | | 0.200601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.188743
|
||
|
||
Printed all double excitations greater than 0.066152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9539 %
|
||
|
||
Double Excitation Contribution : 8.0461 %
|
||
|
||
||T1||/||T2|| : 3.3806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.928937 |
|
||
| 1 1 | 3 2 | 12 | | 0.200178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106827 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.191785
|
||
|
||
Printed all double excitations greater than 0.056731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8067 %
|
||
|
||
Double Excitation Contribution : 10.1933 %
|
||
|
||
||T1||/||T2|| : 2.9682
|
||
|
||
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 | 10 | | -0.231051 |
|
||
| 1 1 | 3 2 | 12 | | 0.901432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.150979 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.178416 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.148629 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.189533
|
||
|
||
Printed all double excitations greater than 0.063854
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113837 3.097650
|
||
2 0.230689 6.277366
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.780401658834588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0597 %
|
||
|
||
Double Excitation Contribution : 10.9403 %
|
||
|
||
||T1||/||T2|| : 2.8532
|
||
|
||
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 | 10 | | 0.909766 |
|
||
| 1 1 | 3 2 | 12 | | 0.200601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.188743
|
||
|
||
Printed all double excitations greater than 0.066152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9539 %
|
||
|
||
Double Excitation Contribution : 8.0461 %
|
||
|
||
||T1||/||T2|| : 3.3806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.928937 |
|
||
| 1 1 | 3 2 | 12 | | 0.200178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.106828 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.182027 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.067156 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.109480 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.112530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.191785
|
||
|
||
Printed all double excitations greater than 0.056731
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113839 3.097714
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.897251696327775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0597 %
|
||
|
||
Double Excitation Contribution : 10.9403 %
|
||
|
||
||T1||/||T2|| : 2.8532
|
||
|
||
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 | 10 | | 0.909766 |
|
||
| 1 1 | 3 2 | 12 | | 0.200601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.143054 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.204583 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.154188 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.188743
|
||
|
||
Printed all double excitations greater than 0.066152
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0983054308 2.6750268477
|
||
2 0.1994807939 5.4281485261
|
||
3 0.2617268516 7.1219499174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.912785177112929
|
||
@@ 1 2 -7.811609813992176
|
||
@@ 1 3 -7.749363756304747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.3738 %
|
||
|
||
||T1||/||T2|| : 8.4685
|
||
|
||
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 | 10 | | 0.905806 |
|
||
| 1 1 | 2 2 | 11 | | -0.320907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6706 %
|
||
|
||
||T1||/||T2|| : 7.6705
|
||
|
||
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 | 10 | | 0.273070 |
|
||
| 1 1 | 2 2 | 11 | | 0.870938 |
|
||
| 1 1 | 3 2 | 12 | | 0.303143 |
|
||
| 1 1 | 4 2 | 13 | | -0.208833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 2.6076 %
|
||
|
||
||T1||/||T2|| : 6.1101
|
||
|
||
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 | 10 | | -0.258687 |
|
||
| 1 1 | 3 2 | 12 | | 0.902646 |
|
||
| 1 1 | 4 2 | 13 | | 0.239921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044180 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064429 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090619 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074998 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
|
||
Printed all double excitations greater than 0.032303
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098305 2.675027
|
||
2 0.199481 5.428149
|
||
3 0.261727 7.121950
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.749363756373700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.3738 %
|
||
|
||
||T1||/||T2|| : 8.4685
|
||
|
||
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 | 10 | | 0.905806 |
|
||
| 1 1 | 2 2 | 11 | | -0.320907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6706 %
|
||
|
||
||T1||/||T2|| : 7.6705
|
||
|
||
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 | 10 | | 0.273070 |
|
||
| 1 1 | 2 2 | 11 | | 0.870938 |
|
||
| 1 1 | 3 2 | 12 | | 0.303143 |
|
||
| 1 1 | 4 2 | 13 | | -0.208833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 2.6076 %
|
||
|
||
||T1||/||T2|| : 6.1101
|
||
|
||
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 | 10 | | -0.258687 |
|
||
| 1 1 | 3 2 | 12 | | 0.902646 |
|
||
| 1 1 | 4 2 | 13 | | 0.239921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044180 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064429 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.090619 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074998 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.063581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
|
||
Printed all double excitations greater than 0.032303
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.199481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098305 2.675022
|
||
2 0.199481 5.428145
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.811609938661204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.3738 %
|
||
|
||
||T1||/||T2|| : 8.4685
|
||
|
||
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 | 10 | | 0.905805 |
|
||
| 1 1 | 2 2 | 11 | | -0.320907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 1.6706 %
|
||
|
||
||T1||/||T2|| : 7.6705
|
||
|
||
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 | 10 | | 0.273069 |
|
||
| 1 1 | 2 2 | 11 | | 0.870939 |
|
||
| 1 1 | 3 2 | 12 | | 0.303143 |
|
||
| 1 1 | 4 2 | 13 | | -0.208834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.091789 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.025925 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037880 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.027422 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.037590 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.051008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025855
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098305 2.675014
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.912785665083681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.3738 %
|
||
|
||
||T1||/||T2|| : 8.4685
|
||
|
||
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 | 10 | | 0.905805 |
|
||
| 1 1 | 2 2 | 11 | | -0.320907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064918 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.062505 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1509657130 4.1079860189
|
||
2 0.2563819666 6.9765081985
|
||
3 0.4210700124 11.4578978864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.860124894923124
|
||
@@ 2 2 -7.754708641290851
|
||
@@ 2 3 -7.590020595532682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876934 |
|
||
| 2 1 | 2 2 | 6 | | -0.334557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.351245 |
|
||
| 2 1 | 2 2 | 6 | | 0.873922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9292 %
|
||
|
||
Double Excitation Contribution : 11.0708 %
|
||
|
||
||T1||/||T2|| : 2.8342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.937000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188605
|
||
|
||
Printed all double excitations greater than 0.066546
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150966 4.107986
|
||
2 0.256382 6.976508
|
||
3 0.421070 11.457898
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.590020595146833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876934 |
|
||
| 2 1 | 2 2 | 6 | | -0.334557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.351245 |
|
||
| 2 1 | 2 2 | 6 | | 0.873922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9292 %
|
||
|
||
Double Excitation Contribution : 11.0708 %
|
||
|
||
||T1||/||T2|| : 2.8342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.937000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188605
|
||
|
||
Printed all double excitations greater than 0.066546
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.256382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150969 4.108064
|
||
2 0.256385 6.976593
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.754705530048272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876940 |
|
||
| 2 1 | 2 2 | 6 | | -0.334543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.351231 |
|
||
| 2 1 | 2 2 | 6 | | 0.873927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077365 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143818 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169382 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165888 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150970 4.108111
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.860120283970690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876940 |
|
||
| 2 1 | 2 2 | 6 | | -0.334543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
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CC3 excitation energies with Omega= 0.384806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408104739 3.8316479066
|
||
2 0.2522142130 6.8630978533
|
||
3 0.3847711516 10.4701556399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.870280134003563
|
||
@@ 2 2 -7.758876394915786
|
||
@@ 2 3 -7.626319456291109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.890128 |
|
||
| 2 1 | 2 2 | 6 | | -0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.416750 |
|
||
| 2 1 | 2 2 | 6 | | 0.882043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2888 %
|
||
|
||
||T1||/||T2|| : 6.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.968231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030262
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140810 3.831648
|
||
2 0.252214 6.863098
|
||
3 0.384771 10.470156
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.626319456314255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.890128 |
|
||
| 2 1 | 2 2 | 6 | | -0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.416750 |
|
||
| 2 1 | 2 2 | 6 | | 0.882043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2888 %
|
||
|
||
||T1||/||T2|| : 6.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.968231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030262
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140811 3.831650
|
||
2 0.252215 6.863106
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.758876094873956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.890130 |
|
||
| 2 1 | 2 2 | 6 | | -0.397825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083221 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065622 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031904 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.416744 |
|
||
| 2 1 | 2 2 | 6 | | 0.882046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032358 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045289 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084637 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140808 3.831580
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.870282643764195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2936 %
|
||
|
||
||T1||/||T2|| : 6.5247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.890128 |
|
||
| 2 1 | 2 2 | 6 | | -0.397824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063919 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083227 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065638 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060260 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030299
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1509657130 4.1079860189
|
||
2 0.2563819666 6.9765081985
|
||
3 0.4210700124 11.4578978864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.860124894923125
|
||
@@ 3 2 -7.754708641290851
|
||
@@ 3 3 -7.590020595532682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876934 |
|
||
| 3 1 | 2 2 | 6 | | -0.334557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.351245 |
|
||
| 3 1 | 2 2 | 6 | | 0.873922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9292 %
|
||
|
||
Double Excitation Contribution : 11.0708 %
|
||
|
||
||T1||/||T2|| : 2.8342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.937000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188605
|
||
|
||
Printed all double excitations greater than 0.066546
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150966 4.107986
|
||
2 0.256382 6.976508
|
||
3 0.421070 11.457898
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.590020595146833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876934 |
|
||
| 3 1 | 2 2 | 6 | | -0.334557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143971 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183135 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127967 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070003 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.351245 |
|
||
| 3 1 | 2 2 | 6 | | 0.873922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077368 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143817 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169381 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165887 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9292 %
|
||
|
||
Double Excitation Contribution : 11.0708 %
|
||
|
||
||T1||/||T2|| : 2.8342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.937000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.139011 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176302 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.184709 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.141990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.188605
|
||
|
||
Printed all double excitations greater than 0.066546
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.256382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150969 4.108064
|
||
2 0.256385 6.976593
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.754705530048273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876940 |
|
||
| 3 1 | 2 2 | 6 | | -0.334543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1839 %
|
||
|
||
Double Excitation Contribution : 10.8161 %
|
||
|
||
||T1||/||T2|| : 2.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.351231 |
|
||
| 3 1 | 2 2 | 6 | | 0.873927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077365 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.143818 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.169382 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.165888 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.125436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.188874
|
||
|
||
Printed all double excitations greater than 0.065776
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150970 4.108111
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.860120283970690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5460 %
|
||
|
||
Double Excitation Contribution : 11.4540 %
|
||
|
||
||T1||/||T2|| : 2.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876940 |
|
||
| 3 1 | 2 2 | 6 | | -0.334543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.143972 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.183136 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.148352 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.127968 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070001 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.079414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.188198
|
||
|
||
Printed all double excitations greater than 0.067687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1408104739 3.8316479066
|
||
2 0.2522142130 6.8630978533
|
||
3 0.3847711516 10.4701556399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.870280134003561
|
||
@@ 3 2 -7.758876394915787
|
||
@@ 3 3 -7.626319456291109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.890128 |
|
||
| 3 1 | 2 2 | 6 | | -0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.416750 |
|
||
| 3 1 | 2 2 | 6 | | 0.882043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2888 %
|
||
|
||
||T1||/||T2|| : 6.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.968231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030262
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140810 3.831648
|
||
2 0.252214 6.863098
|
||
3 0.384771 10.470156
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.626319456314255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.890128 |
|
||
| 3 1 | 2 2 | 6 | | -0.397831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083220 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065621 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.416750 |
|
||
| 3 1 | 2 2 | 6 | | 0.882043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032359 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045290 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084636 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.2888 %
|
||
|
||
||T1||/||T2|| : 6.5328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.968231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030912 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.072329 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.080458 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.064377 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030262
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140811 3.831650
|
||
2 0.252215 6.863106
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.758876094873957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2930 %
|
||
|
||
||T1||/||T2|| : 6.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.890130 |
|
||
| 3 1 | 2 2 | 6 | | -0.397825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063911 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083221 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065622 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060253 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031904 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.5998 %
|
||
|
||
||T1||/||T2|| : 6.1191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.416744 |
|
||
| 3 1 | 2 2 | 6 | | 0.882046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032358 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045289 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.067029 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.084637 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.070627 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032257
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140808 3.831580
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.870282643764195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.2936 %
|
||
|
||
||T1||/||T2|| : 6.5247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.890128 |
|
||
| 3 1 | 2 2 | 6 | | -0.397824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.063919 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.083227 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.065638 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060260 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031905 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.033387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030299
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4093213548 11.1382006503
|
||
2 0.5623706869 15.3028848301
|
||
3 0.6542489915 17.8030206756
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.601769253141156
|
||
@@ 4 2 -7.448719921004773
|
||
@@ 4 3 -7.356841616463191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1969 %
|
||
|
||
Double Excitation Contribution : 11.8031 %
|
||
|
||
||T1||/||T2|| : 2.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145263 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180710 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162852 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.187826
|
||
|
||
Printed all double excitations greater than 0.068711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2700 %
|
||
|
||
Double Excitation Contribution : 99.7300 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670585 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392894 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265886 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392894 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.010393
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.635120 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.290682 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.635120 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.290682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409321 11.138201
|
||
2 0.562371 15.302889
|
||
3 0.654249 17.803025
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.356841460050376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1969 %
|
||
|
||
Double Excitation Contribution : 11.8031 %
|
||
|
||
||T1||/||T2|| : 2.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145263 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180710 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162852 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.187826
|
||
|
||
Printed all double excitations greater than 0.068711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2700 %
|
||
|
||
Double Excitation Contribution : 99.7300 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670585 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392894 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265886 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392894 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.010393
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.635120 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.290682 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.635120 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.290682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409323 11.138240
|
||
2 0.562391 15.303434
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.448699723025179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1969 %
|
||
|
||
Double Excitation Contribution : 11.8031 %
|
||
|
||
||T1||/||T2|| : 2.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145265 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180711 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162854 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.187826
|
||
|
||
Printed all double excitations greater than 0.068711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2699 %
|
||
|
||
Double Excitation Contribution : 99.7301 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.051952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.670582 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.392890 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265897 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.392890 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.010391
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409325 11.138301
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.601765555082409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1969 %
|
||
|
||
Double Excitation Contribution : 11.8031 %
|
||
|
||
||T1||/||T2|| : 2.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.145265 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.180711 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.162854 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.131483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.187826
|
||
|
||
Printed all double excitations greater than 0.068711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4096761329 11.1478546532
|
||
2 0.5510571897 14.9950289117
|
||
3 0.6591243007 17.9356845885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.601414475051868
|
||
@@ 4 2 -7.460033418182399
|
||
@@ 4 3 -7.351966307222003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.7615 %
|
||
|
||
||T1||/||T2|| : 5.9332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 99.9979 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.679381 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8963 %
|
||
|
||
||T1||/||T2|| : 0.0321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.032040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633165 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288306 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633167 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.006408
|
||
|
||
|
||
Printed all double excitations greater than 0.199897
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409676 11.147855
|
||
2 0.551057 14.995034
|
||
3 0.659124 17.935689
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.351966154590585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.7615 %
|
||
|
||
||T1||/||T2|| : 5.9332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 99.9979 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.679381 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 99.8963 %
|
||
|
||
||T1||/||T2|| : 0.0321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.032040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.633165 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288306 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.633167 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.006408
|
||
|
||
|
||
Printed all double excitations greater than 0.199897
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409676 11.147849
|
||
2 0.551083 14.995726
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.460007789496211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.7615 %
|
||
|
||
||T1||/||T2|| : 5.9332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0021 % / 99.9979 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.679381 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.398249 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282351 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.398249 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409676 11.147843
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.601414903849732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 2.7615 %
|
||
|
||
||T1||/||T2|| : 5.9332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.986092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.077184 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.095347 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.085068 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.068893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
|
||
Printed all double excitations greater than 0.033240
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total MP2 energy: -8.0023313906
|
||
Total CC2 energy: -8.0025489237
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1240018 | 3.37426 | 27215.244 | 95.36 |
|
||
| ^1A1 | 2 | 0.2405742 | 6.54636 | 52799.938 | 97.17 |
|
||
| ^1A1 | 3 | 0.2704453 | 7.35919 | 59355.877 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1011293 | 2.75187 | 22195.318 | 99.48 |
|
||
| ^3A1 | 2 | 0.2021157 | 5.49985 | 44359.258 | 99.32 |
|
||
| ^3A1 | 3 | 0.2684494 | 7.30488 | 58917.842 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1612720 | 4.38843 | 35395.102 | 94.66 |
|
||
| ^1B1 | 2 | 0.2663613 | 7.24806 | 58459.537 | 95.20 |
|
||
| ^1B1 | 3 | 0.4336184 | 11.79936 | 95168.241 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1483397 | 4.03653 | 32556.796 | 99.29 |
|
||
| ^3B1 | 2 | 0.2608220 | 7.09733 | 57243.821 | 99.05 |
|
||
| ^3B1 | 3 | 0.3922058 | 10.67246 | 86079.233 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1612720 | 4.38843 | 35395.102 | 94.66 |
|
||
| ^1B2 | 2 | 0.2663613 | 7.24806 | 58459.537 | 95.20 |
|
||
| ^1B2 | 3 | 0.4336184 | 11.79936 | 95168.241 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1483397 | 4.03653 | 32556.796 | 99.29 |
|
||
| ^3B2 | 2 | 0.2608220 | 7.09733 | 57243.821 | 99.05 |
|
||
| ^3B2 | 3 | 0.3922058 | 10.67246 | 86079.233 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4210886 | 11.45840 | 92418.274 | 94.37 |
|
||
| ^1A2 | 2 | 0.6533818 | 17.77942 | 143400.730 | 0.34 |
|
||
| ^1A2 | 3 | 0.7845760 | 21.34940 | 172194.517 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4217906 | 11.47750 | 92572.325 | 99.21 |
|
||
| ^3A2 | 2 | 0.6524840 | 17.75499 | 143203.678 | 0.00 |
|
||
| ^3A2 | 3 | 0.7845772 | 21.34943 | 172194.797 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8785471477
|
||
2 ^1A1 -7.7619747007
|
||
3 ^1A1 -7.7321036455
|
||
1 ^3A1 -7.9014196122
|
||
2 ^3A1 -7.8004332723
|
||
3 ^3A1 -7.7340994805
|
||
1 ^1B1 -7.8412769692
|
||
2 ^1B1 -7.7361876707
|
||
3 ^1B1 -7.5689305099
|
||
1 ^3B1 -7.8542092443
|
||
2 ^3B1 -7.7417268830
|
||
3 ^3B1 -7.6103430764
|
||
1 ^1B2 -7.8412769692
|
||
2 ^1B2 -7.7361876707
|
||
3 ^1B2 -7.5689305099
|
||
1 ^3B2 -7.8542092443
|
||
2 ^3B2 -7.7417268830
|
||
3 ^3B2 -7.6103430764
|
||
1 ^1A2 -7.5814602819
|
||
2 ^1A2 -7.3491671174
|
||
3 ^1A2 -7.2179729706
|
||
1 ^3A2 -7.5807583698
|
||
2 ^3A2 -7.3500649534
|
||
3 ^3A2 -7.2179716917
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total RSTAR energy: -8.0025489237
|
||
Total CCSD energy: -8.0110761165
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1139298 | 3.10019 | 25004.699 | 89.10 |
|
||
| ^1A1 | 2 | 0.2307085 | 6.27790 | 50634.664 | 91.97 |
|
||
| ^1A1 | 3 | 0.2626740 | 7.14772 | 57650.282 | 89.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0983135 | 2.67525 | 21577.317 | 98.63 |
|
||
| ^3A1 | 2 | 0.1994864 | 5.42830 | 43782.211 | 98.33 |
|
||
| ^3A1 | 3 | 0.2617624 | 7.12292 | 57450.196 | 97.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1510264 | 4.10964 | 33146.458 | 88.58 |
|
||
| ^1B1 | 2 | 0.2564564 | 6.97853 | 56285.683 | 89.21 |
|
||
| ^1B1 | 3 | 0.4211046 | 11.45884 | 92421.780 | 88.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1408441 | 3.83256 | 30911.710 | 97.71 |
|
||
| ^3B1 | 2 | 0.2522637 | 6.86445 | 55365.490 | 97.41 |
|
||
| ^3B1 | 3 | 0.3848055 | 10.47109 | 84455.049 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1510264 | 4.10964 | 33146.458 | 88.58 |
|
||
| ^1B2 | 2 | 0.2564564 | 6.97853 | 56285.683 | 89.21 |
|
||
| ^1B2 | 3 | 0.4211046 | 11.45884 | 92421.780 | 88.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1408441 | 3.83256 | 30911.710 | 97.71 |
|
||
| ^3B2 | 2 | 0.2522637 | 6.86445 | 55365.490 | 97.41 |
|
||
| ^3B2 | 3 | 0.3848055 | 10.47109 | 84455.049 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4093694 | 11.13951 | 89846.206 | 88.23 |
|
||
| ^1A2 | 2 | 0.5630925 | 15.32253 | 123584.512 | 0.27 |
|
||
| ^1A2 | 3 | 0.6549635 | 17.82246 | 143747.861 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4097032 | 11.14859 | 89919.465 | 97.24 |
|
||
| ^3A2 | 2 | 0.5518329 | 15.01614 | 121113.330 | 0.00 |
|
||
| ^3A2 | 3 | 0.6598304 | 17.95490 | 144816.043 | 0.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8971463232
|
||
2 ^1A1 -7.7803676081
|
||
3 ^1A1 -7.7484021039
|
||
1 ^3A1 -7.9127626244
|
||
2 ^3A1 -7.8115896815
|
||
3 ^3A1 -7.7493137616
|
||
1 ^1B1 -7.8600497380
|
||
2 ^1B1 -7.7546196733
|
||
3 ^1B1 -7.5899714985
|
||
1 ^3B1 -7.8702320001
|
||
2 ^3B1 -7.7588123814
|
||
3 ^3B1 -7.6262705963
|
||
1 ^1B2 -7.8600497380
|
||
2 ^1B2 -7.7546196733
|
||
3 ^1B2 -7.5899714985
|
||
1 ^3B2 -7.8702320001
|
||
2 ^3B2 -7.7588123814
|
||
3 ^3B2 -7.6262705963
|
||
1 ^1A2 -7.6017066772
|
||
2 ^1A2 -7.4479836404
|
||
3 ^1A2 -7.3561126649
|
||
1 ^3A2 -7.6013728865
|
||
2 ^3A2 -7.4592431785
|
||
3 ^3A2 -7.3512456678
|
||
|
||
|
||
Total SCF energy: -7.9786851358
|
||
Total RSTAR energy: -8.0110761165
|
||
Total CC3 energy: -8.0110906079
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1138389 | 3.09771 | 24984.753 | 89.06 |
|
||
| ^1A1 | 2 | 0.2306889 | 6.27737 | 50630.372 | 91.95 |
|
||
| ^1A1 | 3 | 0.2626228 | 7.14633 | 57639.045 | 89.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0983049 | 2.67501 | 21575.441 | 98.62 |
|
||
| ^3A1 | 2 | 0.1994807 | 5.42815 | 43780.946 | 98.33 |
|
||
| ^3A1 | 3 | 0.2617269 | 7.12195 | 57442.404 | 97.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1509703 | 4.10811 | 33134.156 | 88.55 |
|
||
| ^1B1 | 2 | 0.2563851 | 6.97659 | 56270.020 | 89.18 |
|
||
| ^1B1 | 3 | 0.4210700 | 11.45790 | 92414.185 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1408080 | 3.83158 | 30903.776 | 97.70 |
|
||
| ^3B1 | 2 | 0.2522145 | 6.86311 | 55354.687 | 97.40 |
|
||
| ^3B1 | 3 | 0.3847712 | 10.47016 | 84447.506 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1509703 | 4.10811 | 33134.156 | 88.55 |
|
||
| ^1B2 | 2 | 0.2563851 | 6.97659 | 56270.020 | 89.18 |
|
||
| ^1B2 | 3 | 0.4210700 | 11.45790 | 92414.185 | 88.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1408080 | 3.83158 | 30903.776 | 97.70 |
|
||
| ^3B2 | 2 | 0.2522145 | 6.86311 | 55354.687 | 97.40 |
|
||
| ^3B2 | 3 | 0.3847712 | 10.47016 | 84447.506 | 97.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4093251 | 11.13830 | 89836.464 | 88.20 |
|
||
| ^1A2 | 2 | 0.5623909 | 15.30343 | 123430.531 | 0.27 |
|
||
| ^1A2 | 3 | 0.6542491 | 17.80302 | 143591.089 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4096757 | 11.14784 | 89913.423 | 97.24 |
|
||
| ^3A2 | 2 | 0.5510828 | 14.99573 | 120948.697 | 0.00 |
|
||
| ^3A2 | 3 | 0.6591245 | 17.93569 | 144661.095 | 0.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8972516963
|
||
2 ^1A1 -7.7804016588
|
||
3 ^1A1 -7.7484677951
|
||
1 ^3A1 -7.9127856651
|
||
2 ^3A1 -7.8116099387
|
||
3 ^3A1 -7.7493637564
|
||
1 ^1B1 -7.8601202840
|
||
2 ^1B1 -7.7547055300
|
||
3 ^1B1 -7.5900205951
|
||
1 ^3B1 -7.8702826438
|
||
2 ^3B1 -7.7588760949
|
||
3 ^3B1 -7.6263194563
|
||
1 ^1B2 -7.8601202840
|
||
2 ^1B2 -7.7547055300
|
||
3 ^1B2 -7.5900205951
|
||
1 ^3B2 -7.8702826438
|
||
2 ^3B2 -7.7588760949
|
||
3 ^3B2 -7.6263194563
|
||
1 ^1A2 -7.6017655551
|
||
2 ^1A2 -7.4486997230
|
||
3 ^1A2 -7.3568414601
|
||
1 ^3A2 -7.6014149038
|
||
2 ^3A2 -7.4600077895
|
||
3 ^3A2 -7.3519661546
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 173.136 25.726
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:19 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 53 seconds
|
||
Total wall time used in DALTON: 25.77 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:19 2019
|
||
Host name : nazare079.cluster
|