8471 lines
358 KiB
Plaintext
8471 lines
358 KiB
Plaintext
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||
|
||
************************************************************************
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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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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,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
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,
|
||
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):
|
||
|
||
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)
|
||
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)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
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)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
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)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
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)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
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)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
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)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
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)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
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)
|
||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
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)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:40 2019
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||
Host name : nazare020.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
|
||
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
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
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 1.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 ***************
|
||
****************************************************************************
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||
|
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|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
Atomic type no. 2
|
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--------------------
|
||
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-pVTZ"
|
||
|
||
|
||
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 -0.23864757 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.66135243 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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
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 -0.2386475661
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
|
||
|
||
|
||
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 : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.890846 0.000000 1.000000 0.000000
|
||
IC 0.890846 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 567302.15 MHz ( 18.923163 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.578947368421 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
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 0.94540974 2.40299171 8.01551754
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.29 seconds
|
||
Total CPU time used in HERMIT: 0.31 seconds
|
||
Total wall time used in HERMIT: 0.07 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
|
||
-2.520012 -0.556603 -0.160768 -0.066617
|
||
|
||
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 17:25:40 2019
|
||
Host name : nazare020.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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.85583497389 7.81D-01 -7.86D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.912913
|
||
@ MULPOP Li 0.57; H -0.57;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.88610126049 1.56D-01 -3.03D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.939812
|
||
@ MULPOP Li 0.11; H -0.11;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.88946726677 4.07D-02 -3.37D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.943175
|
||
@ MULPOP Li -0.01; H 0.01;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.89002001119 1.19D-02 -5.53D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.943924
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.89010157242 2.55D-03 -8.16D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.944114
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.89010597611 3.81D-04 -4.40D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.944161
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.89010605419 3.00D-05 -7.81D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.944171
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.89010605447 3.18D-06 -2.75D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.944171
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.89010605447 5.08D-07 -3.38D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.890106054469 5.08D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.42696702 -0.32162688 0.00662706 0.06541364 0.10879755
|
||
0.20832780 0.23567953 0.25359291 0.38693302 0.52864584
|
||
0.64145562 0.73625802 0.78744745 0.78814390 1.04586944
|
||
1.33739306 1.50877669 1.95791715 2.79070775 3.76801733
|
||
4.34379048 4.77486256
|
||
|
||
2 B1 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
|
||
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
|
||
4.66052263
|
||
|
||
3 B2 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
|
||
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
|
||
4.66052263
|
||
|
||
4 A2 0.23567953 0.73625802 0.78744745 3.76801733
|
||
|
||
E(LUMO) : 0.00662706 au (symmetry 1)
|
||
- E(HOMO) : -0.32162688 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32825394 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.193 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.890106054469
|
||
@ Nuclear repulsion: 1.578947368421
|
||
@ Electronic energy: -9.469053422890
|
||
|
||
@ Final gradient norm: 0.000000507616
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:40 2019
|
||
Host name : nazare020.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 0.9885 -0.0077 -0.0280 0.0060 -0.0600 -0.0860 0.0000
|
||
2 Li :s -0.0308 1.1052 0.0967 0.0410 -0.9318 -0.6390 0.0000
|
||
3 Li :s -0.0308 -0.1678 -0.2600 1.7838 -0.8901 0.3317 0.0000
|
||
4 Li :s 0.0142 -0.4873 1.1610 -1.0250 2.8755 0.9478 -0.0000
|
||
5 Li :pz -0.1187 1.2392 -0.3266 0.4932 0.9656 0.2859 0.0000
|
||
6 Li :pz 0.0587 -0.5387 0.1415 1.3140 0.2857 -0.6196 -0.0000
|
||
7 Li :pz 0.0463 -0.4752 -0.4242 -1.6177 -0.8132 0.2700 -0.0000
|
||
8 Li :dxx 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 0.1254
|
||
9 Li :dyy 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 -0.1254
|
||
10 Li :dzz -0.0003 0.0281 0.0194 -0.0289 0.0960 -0.0348 -0.0000
|
||
11 Li :dxx 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 -0.5843
|
||
12 Li :dyy 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 0.5843
|
||
13 Li :dzz 0.0044 -0.0150 -0.0198 0.3039 -0.4433 0.6672 -0.0000
|
||
14 Li :fxxz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 0.0240
|
||
15 Li :fyyz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 -0.0240
|
||
16 Li :fzzz 0.0010 0.0026 0.0023 0.0207 -0.0197 0.1062 0.0000
|
||
17 H :s 0.0508 0.8763 -0.1179 0.0778 0.0723 0.2831 -0.0000
|
||
18 H :s 0.0077 -0.2328 0.0028 0.2503 -0.2875 0.1207 -0.0000
|
||
19 H :s -0.0105 -0.1820 -0.1655 -1.8444 -0.0048 -1.4783 -0.0000
|
||
21 H :pz -0.0055 -0.0140 0.0074 -0.0220 0.0792 -0.1369 0.0000
|
||
24 H :dzz 0.0001 0.0077 -0.0009 -0.0084 0.0006 0.0156 0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0450 0.1250 0.1518 -0.1144 -0.0000
|
||
2 Li :s 0.2879 -0.5363 0.4521 -0.3974 -0.0000
|
||
3 Li :s -7.0978 0.4074 -10.9111 -3.1010 -0.0000
|
||
4 Li :s 0.5275 -1.8500 -0.2845 0.5786 0.0000
|
||
5 Li :pz 0.2544 -0.2948 -4.5584 -2.1853 -0.0000
|
||
6 Li :pz -4.6248 -0.1004 -1.1232 -0.5005 0.0000
|
||
7 Li :pz 0.9835 0.2508 2.0954 1.1719 0.0000
|
||
8 Li :dxx -0.1037 -0.0536 -0.2818 0.5380 -0.6071
|
||
9 Li :dyy -0.1037 -0.0536 -0.2818 0.5380 0.6071
|
||
10 Li :dzz 0.0837 -0.3876 0.0731 -0.3734 0.0000
|
||
11 Li :dxx 0.3752 0.7165 0.7382 -0.1677 0.3894
|
||
12 Li :dyy 0.3752 0.7165 0.7382 -0.1677 -0.3894
|
||
13 Li :dzz -1.2043 1.0254 -1.1855 0.1581 0.0000
|
||
14 Li :fxxz -0.0879 0.1340 -0.4595 0.0547 0.2784
|
||
15 Li :fyyz -0.0879 0.1340 -0.4595 0.0547 -0.2784
|
||
16 Li :fzzz -0.1167 0.0941 -0.3771 0.1659 -0.0000
|
||
17 H :s 0.7119 -0.3945 0.3437 -0.0966 0.0000
|
||
18 H :s -1.1636 0.9844 -1.7464 -0.6062 0.0000
|
||
19 H :s 8.2805 -0.8791 13.9324 3.2480 0.0000
|
||
20 H :pz -0.0042 0.0169 0.0193 0.0273 0.0000
|
||
21 H :pz 0.0403 -0.1967 0.1252 -0.3485 -0.0000
|
||
22 H :dxx 0.0346 -0.0209 0.0410 0.0427 -0.0036
|
||
23 H :dyy 0.0346 -0.0209 0.0410 0.0427 0.0036
|
||
24 H :dzz 0.0383 -0.0112 0.0490 0.0569 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
|
||
2 Li :px -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
|
||
3 Li :px 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
|
||
4 Li :dxz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
|
||
5 Li :dxz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
|
||
6 Li :fxxx 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
|
||
7 Li :fxyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
|
||
8 Li :fxzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
|
||
9 H :px 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
|
||
10 H :px -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
|
||
11 H :dxz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.4393 6.7996 2.3990
|
||
2 Li :px 1.3559 -3.7498 -1.0313
|
||
3 Li :px 2.5114 -2.5604 -0.9823
|
||
4 Li :dxz 0.1578 1.7729 0.2018
|
||
5 Li :dxz -0.0278 -0.3857 -0.1589
|
||
6 Li :fxxx 0.4236 -0.1660 -0.0950
|
||
7 Li :fxyy 0.4236 -0.1660 -0.0950
|
||
8 Li :fxzz 0.4671 0.5172 -0.1485
|
||
9 H :px 0.0159 0.1385 -0.3966
|
||
10 H :px -0.1964 -2.6344 0.0782
|
||
11 H :dxz -0.0121 0.0258 1.0139
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
|
||
2 Li :py -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
|
||
3 Li :py 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
|
||
4 Li :dyz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
|
||
5 Li :dyz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
|
||
6 Li :fxxy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
|
||
7 Li :fyyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
|
||
8 Li :fyzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
|
||
9 H :py 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
|
||
10 H :py -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
|
||
11 H :dyz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.4393 6.7996 2.3990
|
||
2 Li :py 1.3559 -3.7498 -1.0313
|
||
3 Li :py 2.5114 -2.5604 -0.9823
|
||
4 Li :dyz 0.1578 1.7729 0.2018
|
||
5 Li :dyz -0.0278 -0.3857 -0.1589
|
||
6 Li :fxxy 0.4236 -0.1660 -0.0950
|
||
7 Li :fyyy 0.4236 -0.1660 -0.0950
|
||
8 Li :fyzz 0.4671 0.5172 -0.1485
|
||
9 H :py 0.0159 0.1385 -0.3966
|
||
10 H :py -0.1964 -2.6344 0.0782
|
||
11 H :dyz -0.0121 0.0258 1.0139
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2508 -1.2142 -0.8068 -0.2591
|
||
2 Li :dxy 1.1686 0.7788 0.4595 0.1098
|
||
3 Li :fxyz -0.0479 0.5569 -0.8370 -0.2212
|
||
4 H :dxy 0.0073 -0.0071 0.0298 1.0496
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:40 2019
|
||
Host name : nazare020.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4270
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9191798917311722
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9191780632754689
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9192357936855799
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9192377828758360
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9192368233428461
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9192372110093761
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9192372183307906
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.919237218331
|
||
Final 2-norm of the CC vector function: 3.56240307D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
|
||
Total MP2 energy: -7.9191798917
|
||
|
||
Total CC2 energy: -7.9192372183
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1532764695 4.1708649006
|
||
2 0.2497593342 6.7962972020
|
||
3 0.2718604378 7.3976988240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.765960748877169
|
||
@@ 1 2 -7.669477884166407
|
||
@@ 1 3 -7.647376780547395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5111 %
|
||
|
||
Double Excitation Contribution : 3.4889 %
|
||
|
||
||T1||/||T2|| : 5.2595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.881491 |
|
||
| 1 1 | 2 1 | 2 | | -0.207114 |
|
||
| 1 1 | 3 1 | 3 | | -0.350803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070144 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091167 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.070953 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067380 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196480
|
||
|
||
Printed all double excitations greater than 0.037357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1393 %
|
||
|
||
Double Excitation Contribution : 3.8607 %
|
||
|
||
||T1||/||T2|| : 4.9902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.907206 |
|
||
| 1 1 | 3 1 | 3 | | -0.329457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054842 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.093621 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047457 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.057964 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.095726 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196101
|
||
|
||
Printed all double excitations greater than 0.039297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9566 %
|
||
|
||
Double Excitation Contribution : 4.0434 %
|
||
|
||
||T1||/||T2|| : 4.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.414142 |
|
||
| 1 1 | 2 1 | 2 | | 0.254152 |
|
||
| 1 1 | 3 1 | 3 | | 0.826910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045647 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076568 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.044975 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.078031 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.065631 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.072557 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.059873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195915
|
||
|
||
Printed all double excitations greater than 0.040216
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1343062504 3.6546589802
|
||
2 0.2259716765 6.1490021099
|
||
3 0.2713351640 7.3834053982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.784930967975921
|
||
@@ 1 2 -7.693265541828456
|
||
@@ 1 3 -7.647902054295939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4830 %
|
||
|
||
||T1||/||T2|| : 14.3545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.832702 |
|
||
| 1 1 | 2 1 | 2 | | -0.360166 |
|
||
| 1 1 | 3 1 | 3 | | -0.288092 |
|
||
| 1 1 | 4 1 | 4 | | -0.207213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024671 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027314 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028944 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014533 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7140 %
|
||
|
||
||T1||/||T2|| : 11.7925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.303530 |
|
||
| 1 1 | 2 1 | 2 | | 0.788007 |
|
||
| 1 1 | 3 1 | 3 | | -0.376740 |
|
||
| 1 1 | 6 1 | 6 | | 0.313624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017427 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020147 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022416 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029511 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.026151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0230 %
|
||
|
||
||T1||/||T2|| : 9.8364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.435999 |
|
||
| 1 1 | 2 1 | 2 | | 0.205351 |
|
||
| 1 1 | 3 1 | 3 | | 0.839500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039185 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029295 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024319 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.028303 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039959 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032251 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.034810 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.029398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1917095714 5.2166828052
|
||
2 0.2779342650 7.5629760710
|
||
3 0.3567238104 9.7069486629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.727527646889237
|
||
@@ 2 2 -7.641302953293758
|
||
@@ 2 3 -7.562513407886006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6891 %
|
||
|
||
Double Excitation Contribution : 4.3109 %
|
||
|
||
||T1||/||T2|| : 4.7114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.803724 |
|
||
| 2 1 | 2 1 | 2 | | -0.530555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7227 %
|
||
|
||
Double Excitation Contribution : 4.2773 %
|
||
|
||
||T1||/||T2|| : 4.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.549380 |
|
||
| 2 1 | 2 1 | 2 | | 0.778698 |
|
||
| 2 1 | 4 1 | 4 | | 0.208979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.195676
|
||
|
||
Printed all double excitations greater than 0.041363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1264 %
|
||
|
||
Double Excitation Contribution : 3.8736 %
|
||
|
||
||T1||/||T2|| : 4.9815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196088
|
||
|
||
Printed all double excitations greater than 0.039363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1680330330 4.5724114205
|
||
2 0.2672845752 7.2731832684
|
||
3 0.3390834951 9.2269312646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.751204185345355
|
||
@@ 2 2 -7.651952643159151
|
||
@@ 2 3 -7.580153723222544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5163 %
|
||
|
||
||T1||/||T2|| : 13.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.696716 |
|
||
| 2 1 | 2 1 | 2 | | -0.621614 |
|
||
| 2 1 | 3 1 | 3 | | 0.268634 |
|
||
| 2 1 | 4 1 | 4 | | -0.202491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.014371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0183 %
|
||
|
||
||T1||/||T2|| : 9.8591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.702638 |
|
||
| 2 1 | 2 1 | 2 | | 0.629114 |
|
||
| 2 1 | 4 1 | 4 | | 0.232286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7538 %
|
||
|
||
||T1||/||T2|| : 11.4747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.347551 |
|
||
| 2 1 | 3 1 | 3 | | 0.920350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1917095714 5.2166828052
|
||
2 0.2779342650 7.5629760710
|
||
3 0.3567238104 9.7069486629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.727527646889237
|
||
@@ 3 2 -7.641302953293760
|
||
@@ 3 3 -7.562513407886008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6891 %
|
||
|
||
Double Excitation Contribution : 4.3109 %
|
||
|
||
||T1||/||T2|| : 4.7114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.803724 |
|
||
| 3 1 | 2 1 | 2 | | -0.530555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072670 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082587 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.069447 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.072352 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.058242 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.046828 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043886 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7227 %
|
||
|
||
Double Excitation Contribution : 4.2773 %
|
||
|
||
||T1||/||T2|| : 4.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.549380 |
|
||
| 3 1 | 2 1 | 2 | | 0.778698 |
|
||
| 3 1 | 4 1 | 4 | | 0.208979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.052992 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072305 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.062508 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061525 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.068620 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.065616 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.064691 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.059689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.195676
|
||
|
||
Printed all double excitations greater than 0.041363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1264 %
|
||
|
||
Double Excitation Contribution : 3.8736 %
|
||
|
||
||T1||/||T2|| : 4.9815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060039 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084197 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064511 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.096224 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.043704 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196088
|
||
|
||
Printed all double excitations greater than 0.039363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1680330330 4.5724114205
|
||
2 0.2672845752 7.2731832684
|
||
3 0.3390834951 9.2269312646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.751204185345356
|
||
@@ 3 2 -7.651952643159152
|
||
@@ 3 3 -7.580153723222544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5163 %
|
||
|
||
||T1||/||T2|| : 13.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.696716 |
|
||
| 3 1 | 2 1 | 2 | | -0.621614 |
|
||
| 3 1 | 3 1 | 3 | | 0.268634 |
|
||
| 3 1 | 4 1 | 4 | | -0.202491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021163 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027794 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021574 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027470 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.022170 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016119 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.016753 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.014371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0183 %
|
||
|
||
||T1||/||T2|| : 9.8591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.702638 |
|
||
| 3 1 | 2 1 | 2 | | 0.629114 |
|
||
| 3 1 | 4 1 | 4 | | 0.232286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032774 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041376 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031034 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.039579 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027588 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022791 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.028416 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.024261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7538 %
|
||
|
||
||T1||/||T2|| : 11.4747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.347551 |
|
||
| 3 1 | 3 1 | 3 | | 0.920350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019975 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.017542 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.020284 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.031928 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035301 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029254 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.031020 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3513257417 9.5600597406
|
||
2 0.7177781493 19.5317369972
|
||
3 0.7859871180 21.3877974523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.567911476617688
|
||
@@ 4 2 -7.201459069062761
|
||
@@ 4 3 -7.133250100320655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6247 %
|
||
|
||
Double Excitation Contribution : 4.3753 %
|
||
|
||
||T1||/||T2|| : 4.6750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078470 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090067 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083229 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.082539 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.067516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0526 %
|
||
|
||
Double Excitation Contribution : 99.9474 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.022057 |
|
||
| 4 1 | 3 1 | 3 | | 0.005575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004587
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8678 %
|
||
|
||
Double Excitation Contribution : 14.1322 %
|
||
|
||
||T1||/||T2|| : 2.4650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.675855 |
|
||
| 4 1 | 3 1 | 3 | | 0.628100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192334 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.192310 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.120104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.185330
|
||
|
||
Printed all double excitations greater than 0.075186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.215
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3517978068 9.5729052843
|
||
2 0.7175943795 19.5267363677
|
||
3 0.7846623384 21.3517483647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.567439411558580
|
||
@@ 4 2 -7.201642838822428
|
||
@@ 4 3 -7.134574879951325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7821 %
|
||
|
||
||T1||/||T2|| : 11.2635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.991160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033034 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040715 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033728 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.039815 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5267 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 1 1 | 1 1 | (-) 1 | 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 : 21.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9634 %
|
||
|
||
||T1||/||T2|| : 10.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.601592 |
|
||
| 4 1 | 3 1 | 3 | | 0.788378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038798 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.038794 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.026434 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024420 |
|
||
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.019702 |
|
||
| 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 167 | -0.019956 |
|
||
| 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019630
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9192372183307906
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9248962174113347
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9276737592412401
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9277534569644423
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9277945581071929
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9277919070381779
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9277929851249596
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9277954820304908
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9277958210720225
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9277957008176267
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9277956509407455
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9277956378859216
|
||
Iter. 12: Coupled cluster CCSD energy : -7.9277956500959057
|
||
Iter. 13: Coupled cluster CCSD energy : -7.9277956532345577
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.927795653235
|
||
Final 2-norm of the CC vector function: 9.02485338D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
|
||
Total RSTAR energy: -7.9192372183
|
||
|
||
Total CCSD energy: -7.9277956532
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1448433024 3.9413867505
|
||
2 0.2416459180 6.5755199176
|
||
3 0.2663095315 7.2466509808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.782952350883144
|
||
@@ 1 2 -7.686149735229477
|
||
@@ 1 3 -7.661486121721810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5832 %
|
||
|
||
Double Excitation Contribution : 8.4168 %
|
||
|
||
||T1||/||T2|| : 3.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854511 |
|
||
| 1 1 | 2 1 | 2 | | -0.212113 |
|
||
| 1 1 | 3 1 | 3 | | -0.343271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191398
|
||
|
||
Printed all double excitations greater than 0.058023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6211 %
|
||
|
||
Double Excitation Contribution : 8.3789 %
|
||
|
||
||T1||/||T2|| : 3.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875040 |
|
||
| 1 1 | 3 1 | 3 | | -0.341442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191438
|
||
|
||
Printed all double excitations greater than 0.057893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1327 %
|
||
|
||
Double Excitation Contribution : 7.8673 %
|
||
|
||
||T1||/||T2|| : 3.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.416940 |
|
||
| 1 1 | 2 1 | 2 | | 0.262605 |
|
||
| 1 1 | 3 1 | 3 | | 0.799336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.191972
|
||
|
||
Printed all double excitations greater than 0.056097
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1319504340 3.5905539559
|
||
2 0.2221258506 6.0443518631
|
||
3 0.2655136387 7.2249936358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.795845219246633
|
||
@@ 1 2 -7.705669802654352
|
||
@@ 1 3 -7.662282014527370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.840890 |
|
||
| 1 1 | 2 1 | 2 | | -0.337105 |
|
||
| 1 1 | 3 1 | 3 | | -0.301459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
|
||
|
||
||T1||/||T2|| : 7.7776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.249344 |
|
||
| 1 1 | 2 1 | 2 | | 0.804856 |
|
||
| 1 1 | 3 1 | 3 | | -0.377103 |
|
||
| 1 1 | 6 1 | 6 | | 0.308905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
|
||
|
||
||T1||/||T2|| : 6.7730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.440410 |
|
||
| 1 1 | 2 1 | 2 | | 0.223642 |
|
||
| 1 1 | 3 1 | 3 | | 0.826066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
|
||
Printed all double excitations greater than 0.029212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1831653810 4.9841835573
|
||
2 0.2715816037 7.3901113614
|
||
3 0.3470001101 9.4423533165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.744630272199269
|
||
@@ 2 2 -7.656214049578678
|
||
@@ 2 3 -7.580795543145695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772908 |
|
||
| 2 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.556152 |
|
||
| 2 1 | 2 1 | 2 | | 0.747438 |
|
||
| 2 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1635034131 4.4491541926
|
||
2 0.2623558146 7.1390648718
|
||
3 0.3321172564 9.0373702677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.764292240167382
|
||
@@ 2 2 -7.665439838596024
|
||
@@ 2 3 -7.595678396797350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.701538 |
|
||
| 2 1 | 2 1 | 2 | | -0.615501 |
|
||
| 2 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.687492 |
|
||
| 2 1 | 2 1 | 2 | | 0.639433 |
|
||
| 2 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.325080 |
|
||
| 2 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1831653810 4.9841835573
|
||
2 0.2715816037 7.3901113614
|
||
3 0.3470001101 9.4423533165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.744630272199268
|
||
@@ 3 2 -7.656214049578682
|
||
@@ 3 3 -7.580795543145694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772908 |
|
||
| 3 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.556152 |
|
||
| 3 1 | 2 1 | 2 | | 0.747438 |
|
||
| 3 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1635034131 4.4491541926
|
||
2 0.2623558146 7.1390648718
|
||
3 0.3321172564 9.0373702677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.764292240167382
|
||
@@ 3 2 -7.665439838596025
|
||
@@ 3 3 -7.595678396797350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.701538 |
|
||
| 3 1 | 2 1 | 2 | | -0.615501 |
|
||
| 3 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.687492 |
|
||
| 3 1 | 2 1 | 2 | | 0.639433 |
|
||
| 3 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.325080 |
|
||
| 3 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3431076246 9.3364333984
|
||
2 0.5873932750 15.9837840891
|
||
3 0.7155445576 19.4709578752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.584688028632310
|
||
@@ 4 2 -7.340402378208454
|
||
@@ 4 3 -7.212251095670210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9751 %
|
||
|
||
Double Excitation Contribution : 9.0249 %
|
||
|
||
||T1||/||T2|| : 3.1750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.949646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190762
|
||
|
||
Printed all double excitations greater than 0.060083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8293 %
|
||
|
||
Double Excitation Contribution : 97.1707 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.055544 |
|
||
| 4 1 | 2 1 | 2 | | -0.051984 |
|
||
| 4 1 | 3 1 | 3 | | -0.149828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8589
|
||
|
||
Printed all single excitations greater than 0.033641
|
||
|
||
Printed all double excitations greater than 0.197150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0296 %
|
||
|
||
Double Excitation Contribution : 91.9704 %
|
||
|
||
||T1||/||T2|| : 0.2955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130795 |
|
||
| 4 1 | 3 1 | 3 | | 0.247509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8748
|
||
|
||
Printed all single excitations greater than 0.056673
|
||
|
||
Printed all double excitations greater than 0.191802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3431042507 9.3363415896
|
||
2 0.5790480931 15.7567001385
|
||
3 0.7014049314 19.0861990741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.584691402546204
|
||
@@ 4 2 -7.348747560093901
|
||
@@ 4 3 -7.226390721871399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7567 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 1 1 | 1 1 | (-) 1 | -0.294535 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8701
|
||
|
||
|
||
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 : 19.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.070375 |
|
||
| 4 1 | 3 1 | 3 | | -0.057923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.018570
|
||
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9277956532345577
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9277956522057700
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.927795652206
|
||
Final 2-norm of the CC vector function: 4.35946705D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
|
||
Total RSTAR energy: -7.9277956532
|
||
|
||
Total CC3 energy: -7.9277956522
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.266310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1448433039 3.9413867917
|
||
2 0.2416459188 6.5755199384
|
||
3 0.2663095317 7.2466509864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.782952348342772
|
||
@@ 1 2 -7.686149733436772
|
||
@@ 1 3 -7.661486120486892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5832 %
|
||
|
||
Double Excitation Contribution : 8.4168 %
|
||
|
||
||T1||/||T2|| : 3.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854511 |
|
||
| 1 1 | 2 1 | 2 | | -0.212113 |
|
||
| 1 1 | 3 1 | 3 | | -0.343271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191398
|
||
|
||
Printed all double excitations greater than 0.058023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6211 %
|
||
|
||
Double Excitation Contribution : 8.3789 %
|
||
|
||
||T1||/||T2|| : 3.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875040 |
|
||
| 1 1 | 3 1 | 3 | | -0.341442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191438
|
||
|
||
Printed all double excitations greater than 0.057893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1327 %
|
||
|
||
Double Excitation Contribution : 7.8673 %
|
||
|
||
||T1||/||T2|| : 3.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.416940 |
|
||
| 1 1 | 2 1 | 2 | | 0.262605 |
|
||
| 1 1 | 3 1 | 3 | | 0.799336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.191972
|
||
|
||
Printed all double excitations greater than 0.056097
|
||
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= 0.266310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144843 3.941387
|
||
2 0.241646 6.575520
|
||
3 0.266310 7.246651
|
||
|
||
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 -7.661486120486895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5832 %
|
||
|
||
Double Excitation Contribution : 8.4168 %
|
||
|
||
||T1||/||T2|| : 3.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854511 |
|
||
| 1 1 | 2 1 | 2 | | -0.212113 |
|
||
| 1 1 | 3 1 | 3 | | -0.343271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191398
|
||
|
||
Printed all double excitations greater than 0.058023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6211 %
|
||
|
||
Double Excitation Contribution : 8.3789 %
|
||
|
||
||T1||/||T2|| : 3.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875040 |
|
||
| 1 1 | 3 1 | 3 | | -0.341442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191438
|
||
|
||
Printed all double excitations greater than 0.057893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1327 %
|
||
|
||
Double Excitation Contribution : 7.8673 %
|
||
|
||
||T1||/||T2|| : 3.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.416940 |
|
||
| 1 1 | 2 1 | 2 | | 0.262605 |
|
||
| 1 1 | 3 1 | 3 | | 0.799336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.082722 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.062956 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.101953 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090991 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.109685 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.191972
|
||
|
||
Printed all double excitations greater than 0.056097
|
||
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= 0.241646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144843 3.941387
|
||
2 0.241646 6.575520
|
||
|
||
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 -7.686149733436772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5832 %
|
||
|
||
Double Excitation Contribution : 8.4168 %
|
||
|
||
||T1||/||T2|| : 3.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854511 |
|
||
| 1 1 | 2 1 | 2 | | -0.212113 |
|
||
| 1 1 | 3 1 | 3 | | -0.343271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191398
|
||
|
||
Printed all double excitations greater than 0.058023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6211 %
|
||
|
||
Double Excitation Contribution : 8.3789 %
|
||
|
||
||T1||/||T2|| : 3.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875040 |
|
||
| 1 1 | 3 1 | 3 | | -0.341442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078800 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.114502 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090362 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.149331 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.103916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191438
|
||
|
||
Printed all double excitations greater than 0.057893
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144843 3.941387
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.782952348342773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5832 %
|
||
|
||
Double Excitation Contribution : 8.4168 %
|
||
|
||
||T1||/||T2|| : 3.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.854511 |
|
||
| 1 1 | 2 1 | 2 | | -0.212113 |
|
||
| 1 1 | 3 1 | 3 | | -0.343271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089198 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127805 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.108333 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.116624 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.106729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.191398
|
||
|
||
Printed all double excitations greater than 0.058023
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.265514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1319504328 3.5905539242
|
||
2 0.2221258514 6.0443518855
|
||
3 0.2655136399 7.2249936687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.795845219383466
|
||
@@ 1 2 -7.705669800803054
|
||
@@ 1 3 -7.662282012292756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.840890 |
|
||
| 1 1 | 2 1 | 2 | | -0.337105 |
|
||
| 1 1 | 3 1 | 3 | | -0.301459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
|
||
|
||
||T1||/||T2|| : 7.7776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.249344 |
|
||
| 1 1 | 2 1 | 2 | | 0.804856 |
|
||
| 1 1 | 3 1 | 3 | | -0.377103 |
|
||
| 1 1 | 6 1 | 6 | | 0.308905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
|
||
|
||
||T1||/||T2|| : 6.7730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.440410 |
|
||
| 1 1 | 2 1 | 2 | | 0.223642 |
|
||
| 1 1 | 3 1 | 3 | | 0.826066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
|
||
Printed all double excitations greater than 0.029212
|
||
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= 0.265514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131950 3.590554
|
||
2 0.222126 6.044352
|
||
3 0.265514 7.224994
|
||
|
||
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 -7.662282012292756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.840890 |
|
||
| 1 1 | 2 1 | 2 | | -0.337105 |
|
||
| 1 1 | 3 1 | 3 | | -0.301459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
|
||
|
||
||T1||/||T2|| : 7.7776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.249344 |
|
||
| 1 1 | 2 1 | 2 | | 0.804856 |
|
||
| 1 1 | 3 1 | 3 | | -0.377103 |
|
||
| 1 1 | 6 1 | 6 | | 0.308905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1334 %
|
||
|
||
||T1||/||T2|| : 6.7730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.440410 |
|
||
| 1 1 | 2 1 | 2 | | 0.223642 |
|
||
| 1 1 | 3 1 | 3 | | 0.826066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042395 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.043859 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031893 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.039150 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031356 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.051082 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045508 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.055833 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
|
||
Printed all double excitations greater than 0.029212
|
||
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= 0.222126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131950 3.590554
|
||
2 0.222126 6.044352
|
||
|
||
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 -7.705669800803054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.840890 |
|
||
| 1 1 | 2 1 | 2 | | -0.337105 |
|
||
| 1 1 | 3 1 | 3 | | -0.301459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6262 %
|
||
|
||
||T1||/||T2|| : 7.7776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.249344 |
|
||
| 1 1 | 2 1 | 2 | | 0.804856 |
|
||
| 1 1 | 3 1 | 3 | | -0.377103 |
|
||
| 1 1 | 6 1 | 6 | | 0.308905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058350 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.032934 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025670 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035534 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.041397 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045051 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.026201 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.028020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025505
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131950 3.590554
|
||
|
||
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 -7.795845219383465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1928 %
|
||
|
||
||T1||/||T2|| : 9.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.840890 |
|
||
| 1 1 | 2 1 | 2 | | -0.337105 |
|
||
| 1 1 | 3 1 | 3 | | -0.301459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034822 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037599 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048023 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.048105 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.024275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.347000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1831653809 4.9841835549
|
||
2 0.2715816035 7.3901113576
|
||
3 0.3470001099 9.4423533115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.744630271257568
|
||
@@ 2 2 -7.656214048689568
|
||
@@ 2 3 -7.580795542299995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772908 |
|
||
| 2 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.556152 |
|
||
| 2 1 | 2 1 | 2 | | 0.747438 |
|
||
| 2 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
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= 0.347000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
2 0.271582 7.390111
|
||
3 0.347000 9.442353
|
||
|
||
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 -7.580795542299996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772908 |
|
||
| 2 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.556152 |
|
||
| 2 1 | 2 1 | 2 | | 0.747438 |
|
||
| 2 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
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= 0.271582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
2 0.271582 7.390111
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.656214048689568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772908 |
|
||
| 2 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.556152 |
|
||
| 2 1 | 2 1 | 2 | | 0.747438 |
|
||
| 2 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.744630271257568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.772908 |
|
||
| 2 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635034136 4.4491542070
|
||
2 0.2623558158 7.1390649025
|
||
3 0.3321172576 9.0373702985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.764292238611638
|
||
@@ 2 2 -7.665439836442005
|
||
@@ 2 3 -7.595678394636039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.701538 |
|
||
| 2 1 | 2 1 | 2 | | -0.615501 |
|
||
| 2 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.687492 |
|
||
| 2 1 | 2 1 | 2 | | 0.639433 |
|
||
| 2 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.325080 |
|
||
| 2 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
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= 0.332117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
2 0.262356 7.139065
|
||
3 0.332117 9.037370
|
||
|
||
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 -7.595678394636039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.701538 |
|
||
| 2 1 | 2 1 | 2 | | -0.615501 |
|
||
| 2 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.687492 |
|
||
| 2 1 | 2 1 | 2 | | 0.639433 |
|
||
| 2 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.325080 |
|
||
| 2 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
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= 0.262356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
2 0.262356 7.139065
|
||
|
||
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 -7.665439836442005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.701538 |
|
||
| 2 1 | 2 1 | 2 | | -0.615501 |
|
||
| 2 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.687492 |
|
||
| 2 1 | 2 1 | 2 | | 0.639433 |
|
||
| 2 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.764292238611638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.701538 |
|
||
| 2 1 | 2 1 | 2 | | -0.615501 |
|
||
| 2 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.347000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1831653809 4.9841835549
|
||
2 0.2715816035 7.3901113576
|
||
3 0.3470001099 9.4423533115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.744630271257569
|
||
@@ 3 2 -7.656214048689566
|
||
@@ 3 3 -7.580795542299997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772908 |
|
||
| 3 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.556152 |
|
||
| 3 1 | 2 1 | 2 | | 0.747438 |
|
||
| 3 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
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= 0.347000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
2 0.271582 7.390111
|
||
3 0.347000 9.442353
|
||
|
||
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 -7.580795542299997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772908 |
|
||
| 3 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.556152 |
|
||
| 3 1 | 2 1 | 2 | | 0.747438 |
|
||
| 3 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0831 %
|
||
|
||
Double Excitation Contribution : 8.9169 %
|
||
|
||
||T1||/||T2|| : 3.1960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.936621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.093055 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.124777 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.100688 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | 0.150664 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.117832 |
|
||
| 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.072105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059722
|
||
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= 0.271582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
2 0.271582 7.390111
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.656214048689566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772908 |
|
||
| 3 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5638 %
|
||
|
||
Double Excitation Contribution : 8.4362 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.556152 |
|
||
| 3 1 | 2 1 | 2 | | 0.747438 |
|
||
| 3 1 | 4 1 | 4 | | 0.204451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076295 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.087541 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.069254 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.082801 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.092066 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089983 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.100804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.096262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183165 4.984184
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.744630271257568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9073 %
|
||
|
||
Double Excitation Contribution : 9.0927 %
|
||
|
||
||T1||/||T2|| : 3.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.772908 |
|
||
| 3 1 | 2 1 | 2 | | -0.528916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088020 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102878 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.111429 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.099021 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.066314 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071137 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.069981 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.070440 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.069143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.190691
|
||
|
||
Printed all double excitations greater than 0.060308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.332117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635034136 4.4491542070
|
||
2 0.2623558158 7.1390649025
|
||
3 0.3321172576 9.0373702985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.764292238611638
|
||
@@ 3 2 -7.665439836442004
|
||
@@ 3 3 -7.595678394636039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.701538 |
|
||
| 3 1 | 2 1 | 2 | | -0.615501 |
|
||
| 3 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.687492 |
|
||
| 3 1 | 2 1 | 2 | | 0.639433 |
|
||
| 3 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.325080 |
|
||
| 3 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
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= 0.332117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
2 0.262356 7.139065
|
||
3 0.332117 9.037370
|
||
|
||
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 -7.595678394636040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.701538 |
|
||
| 3 1 | 2 1 | 2 | | -0.615501 |
|
||
| 3 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.687492 |
|
||
| 3 1 | 2 1 | 2 | | 0.639433 |
|
||
| 3 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9673 %
|
||
|
||
||T1||/||T2|| : 7.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.325080 |
|
||
| 3 1 | 3 1 | 3 | | 0.922116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029448 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049903 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054692 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046465 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | -0.056854 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.052337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
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= 0.262356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
2 0.262356 7.139065
|
||
|
||
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 -7.665439836442003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.701538 |
|
||
| 3 1 | 2 1 | 2 | | -0.615501 |
|
||
| 3 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0499 %
|
||
|
||
||T1||/||T2|| : 6.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.687492 |
|
||
| 3 1 | 2 1 | 2 | | 0.639433 |
|
||
| 3 1 | 4 1 | 4 | | 0.234662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038241 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046860 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040139 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.054871 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046501 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038610 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030915 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.039948 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197939
|
||
|
||
|
||
Printed all double excitations greater than 0.028635
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163503 4.449154
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.764292238611638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5458 %
|
||
|
||
||T1||/||T2|| : 7.9807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.701538 |
|
||
| 3 1 | 2 1 | 2 | | -0.615501 |
|
||
| 3 1 | 3 1 | 3 | | 0.259088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033517 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041404 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034981 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.046144 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.040582 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025484 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031512 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027137 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.033804 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.715545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3431076244 9.3364333935
|
||
2 0.5873932740 15.9837840613
|
||
3 0.7155445566 19.4709578477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.584688027782732
|
||
@@ 4 2 -7.340402378201928
|
||
@@ 4 3 -7.212251095654878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9751 %
|
||
|
||
Double Excitation Contribution : 9.0249 %
|
||
|
||
||T1||/||T2|| : 3.1750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.949646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190762
|
||
|
||
Printed all double excitations greater than 0.060083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8293 %
|
||
|
||
Double Excitation Contribution : 97.1707 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.055544 |
|
||
| 4 1 | 2 1 | 2 | | -0.051984 |
|
||
| 4 1 | 3 1 | 3 | | -0.149828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8589
|
||
|
||
Printed all single excitations greater than 0.033641
|
||
|
||
Printed all double excitations greater than 0.197150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0296 %
|
||
|
||
Double Excitation Contribution : 91.9704 %
|
||
|
||
||T1||/||T2|| : 0.2955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130795 |
|
||
| 4 1 | 3 1 | 3 | | 0.247509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8748
|
||
|
||
Printed all single excitations greater than 0.056673
|
||
|
||
Printed all double excitations greater than 0.191802
|
||
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= 0.715545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343108 9.336433
|
||
2 0.587393 15.983784
|
||
3 0.715545 19.470958
|
||
|
||
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 -7.212251095654877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9751 %
|
||
|
||
Double Excitation Contribution : 9.0249 %
|
||
|
||
||T1||/||T2|| : 3.1750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.949646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190762
|
||
|
||
Printed all double excitations greater than 0.060083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8293 %
|
||
|
||
Double Excitation Contribution : 97.1707 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.055544 |
|
||
| 4 1 | 2 1 | 2 | | -0.051984 |
|
||
| 4 1 | 3 1 | 3 | | -0.149828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8589
|
||
|
||
Printed all single excitations greater than 0.033641
|
||
|
||
Printed all double excitations greater than 0.197150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0296 %
|
||
|
||
Double Excitation Contribution : 91.9704 %
|
||
|
||
||T1||/||T2|| : 0.2955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130795 |
|
||
| 4 1 | 3 1 | 3 | | 0.247509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.470187 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.234738 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.234795 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.415857 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.210390 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.217038 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.210395 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.217036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8748
|
||
|
||
Printed all single excitations greater than 0.056673
|
||
|
||
Printed all double excitations greater than 0.191802
|
||
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= 0.587393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343108 9.336433
|
||
2 0.587393 15.983784
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.340402378201927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9751 %
|
||
|
||
Double Excitation Contribution : 9.0249 %
|
||
|
||
||T1||/||T2|| : 3.1750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.949646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190762
|
||
|
||
Printed all double excitations greater than 0.060083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8293 %
|
||
|
||
Double Excitation Contribution : 97.1707 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.055544 |
|
||
| 4 1 | 2 1 | 2 | | -0.051984 |
|
||
| 4 1 | 3 1 | 3 | | -0.149828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.291818 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.215695 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359527 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.392520 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.243612 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.215694 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.243612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8589
|
||
|
||
Printed all single excitations greater than 0.033641
|
||
|
||
Printed all double excitations greater than 0.197150
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343108 9.336433
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.584688027782732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9751 %
|
||
|
||
Double Excitation Contribution : 9.0249 %
|
||
|
||
||T1||/||T2|| : 3.1750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.949646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.101164 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.121364 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106578 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | 0.133761 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.117915 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.064867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.190762
|
||
|
||
Printed all double excitations greater than 0.060083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.701405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3431042518 9.3363416202
|
||
2 0.5790480921 15.7567001105
|
||
3 0.7014049303 19.0861990464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.584691400389530
|
||
@@ 4 2 -7.348747560093883
|
||
@@ 4 3 -7.226390721860327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7567 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 1 1 | 1 1 | (-) 1 | -0.294535 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8701
|
||
|
||
|
||
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 : 19.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.070375 |
|
||
| 4 1 | 3 1 | 3 | | -0.057923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.018570
|
||
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
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= 0.701405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343104 9.336342
|
||
2 0.579048 15.756700
|
||
3 0.701405 19.086199
|
||
|
||
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 -7.226390721860327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7567 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 1 1 | 1 1 | (-) 1 | -0.294535 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8701
|
||
|
||
|
||
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 : 19.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.1379 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.070375 |
|
||
| 4 1 | 3 1 | 3 | | -0.057923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.506244 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.283543 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.333654 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.506244 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.283543 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.333654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.018570
|
||
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
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= 0.579048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343104 9.336342
|
||
2 0.579048 15.756700
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.348747560093883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7567 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 1 1 | 1 1 | (-) 1 | -0.294535 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.366200 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.224221 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.366200 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.410277 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.258078 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.224221 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.258078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8701
|
||
|
||
|
||
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= 0.343104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343104 9.336342
|
||
|
||
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 -7.584691400389530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1230 %
|
||
|
||
||T1||/||T2|| : 6.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051558 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.062038 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053691 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | -0.068616 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061053 |
|
||
| 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.033101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029141
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
Total MP2 energy: -7.9191798917
|
||
Total CC2 energy: -7.9192372183
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1532765 | 4.17086 | 33640.296 | 96.51 |
|
||
| ^1A1 | 2 | 0.2497593 | 6.79630 | 54815.837 | 96.14 |
|
||
| ^1A1 | 3 | 0.2718604 | 7.39770 | 59666.469 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1343063 | 3.65466 | 29476.815 | 99.52 |
|
||
| ^3A1 | 2 | 0.2259717 | 6.14900 | 49595.050 | 99.29 |
|
||
| ^3A1 | 3 | 0.2713352 | 7.38341 | 59551.185 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 |
|
||
| ^1B1 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 |
|
||
| ^1B1 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 |
|
||
| ^3B1 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 |
|
||
| ^3B1 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1917096 | 5.21668 | 42075.387 | 95.69 |
|
||
| ^1B2 | 2 | 0.2779343 | 7.56298 | 60999.520 | 95.72 |
|
||
| ^1B2 | 3 | 0.3567238 | 9.70695 | 78291.826 | 96.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1680330 | 4.57241 | 36878.988 | 99.48 |
|
||
| ^3B2 | 2 | 0.2672846 | 7.27318 | 58662.183 | 98.98 |
|
||
| ^3B2 | 3 | 0.3390835 | 9.22693 | 74420.224 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3513257 | 9.56006 | 77107.087 | 95.62 |
|
||
| ^1A2 | 2 | 0.7177781 | 19.53174 | 157534.093 | 0.05 |
|
||
| ^1A2 | 3 | 0.7859871 | 21.38780 | 172504.231 | 85.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3517978 | 9.57291 | 77210.693 | 99.22 |
|
||
| ^3A2 | 2 | 0.7175944 | 19.52674 | 157493.760 | 0.00 |
|
||
| ^3A2 | 3 | 0.7846623 | 21.35175 | 172213.476 | 99.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7659607489
|
||
2 ^1A1 -7.6694778842
|
||
3 ^1A1 -7.6473767805
|
||
1 ^3A1 -7.7849309680
|
||
2 ^3A1 -7.6932655418
|
||
3 ^3A1 -7.6479020543
|
||
1 ^1B1 -7.7275276469
|
||
2 ^1B1 -7.6413029533
|
||
3 ^1B1 -7.5625134079
|
||
1 ^3B1 -7.7512041853
|
||
2 ^3B1 -7.6519526432
|
||
3 ^3B1 -7.5801537232
|
||
1 ^1B2 -7.7275276469
|
||
2 ^1B2 -7.6413029533
|
||
3 ^1B2 -7.5625134079
|
||
1 ^3B2 -7.7512041853
|
||
2 ^3B2 -7.6519526432
|
||
3 ^3B2 -7.5801537232
|
||
1 ^1A2 -7.5679114766
|
||
2 ^1A2 -7.2014590691
|
||
3 ^1A2 -7.1332501003
|
||
1 ^3A2 -7.5674394116
|
||
2 ^3A2 -7.2016428388
|
||
3 ^3A2 -7.1345748800
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
Total RSTAR energy: -7.9192372183
|
||
Total CCSD energy: -7.9277956532
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 |
|
||
| ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 |
|
||
| ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.773 | 98.81 |
|
||
| ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 |
|
||
| ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.507 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
|
||
| ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
|
||
| ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
|
||
| ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
|
||
| ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
|
||
| ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
|
||
| ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
|
||
| ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
|
||
| ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 |
|
||
| ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 |
|
||
| ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.877 | 8.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 |
|
||
| ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.366 | 0.00 |
|
||
| ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7829523509
|
||
2 ^1A1 -7.6861497352
|
||
3 ^1A1 -7.6614861217
|
||
1 ^3A1 -7.7958452192
|
||
2 ^3A1 -7.7056698027
|
||
3 ^3A1 -7.6622820145
|
||
1 ^1B1 -7.7446302722
|
||
2 ^1B1 -7.6562140496
|
||
3 ^1B1 -7.5807955431
|
||
1 ^3B1 -7.7642922402
|
||
2 ^3B1 -7.6654398386
|
||
3 ^3B1 -7.5956783968
|
||
1 ^1B2 -7.7446302722
|
||
2 ^1B2 -7.6562140496
|
||
3 ^1B2 -7.5807955431
|
||
1 ^3B2 -7.7642922402
|
||
2 ^3B2 -7.6654398386
|
||
3 ^3B2 -7.5956783968
|
||
1 ^1A2 -7.5846880286
|
||
2 ^1A2 -7.3404023782
|
||
3 ^1A2 -7.2122510957
|
||
1 ^3A2 -7.5846914025
|
||
2 ^3A2 -7.3487475601
|
||
3 ^3A2 -7.2263907219
|
||
|
||
|
||
Total SCF energy: -7.8901060545
|
||
Total RSTAR energy: -7.9277956532
|
||
Total CC3 energy: -7.9277956522
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1448433 | 3.94139 | 31789.430 | 91.58 |
|
||
| ^1A1 | 2 | 0.2416459 | 6.57552 | 53035.148 | 91.62 |
|
||
| ^1A1 | 3 | 0.2663095 | 7.24665 | 58448.186 | 92.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1319504 | 3.59055 | 28959.772 | 98.81 |
|
||
| ^3A1 | 2 | 0.2221259 | 6.04435 | 48750.989 | 98.37 |
|
||
| ^3A1 | 3 | 0.2655136 | 7.22499 | 58273.508 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
|
||
| ^1B1 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
|
||
| ^1B1 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
|
||
| ^3B1 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
|
||
| ^3B1 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1831654 | 4.98418 | 40200.154 | 90.91 |
|
||
| ^1B2 | 2 | 0.2715816 | 7.39011 | 59605.272 | 91.56 |
|
||
| ^1B2 | 3 | 0.3470001 | 9.44235 | 76157.721 | 91.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1635034 | 4.44915 | 35884.851 | 98.45 |
|
||
| ^3B2 | 2 | 0.2623558 | 7.13906 | 57580.445 | 97.95 |
|
||
| ^3B2 | 3 | 0.3321173 | 9.03737 | 72891.312 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3431076 | 9.33643 | 75303.419 | 90.98 |
|
||
| ^1A2 | 2 | 0.5873933 | 15.98378 | 128917.921 | 2.83 |
|
||
| ^1A2 | 3 | 0.7155446 | 19.47096 | 157043.876 | 8.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3431043 | 9.33634 | 75302.678 | 97.88 |
|
||
| ^3A2 | 2 | 0.5790481 | 15.75670 | 127086.365 | 0.00 |
|
||
| ^3A2 | 3 | 0.7014049 | 19.08620 | 153940.587 | 0.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7829523483
|
||
2 ^1A1 -7.6861497334
|
||
3 ^1A1 -7.6614861205
|
||
1 ^3A1 -7.7958452194
|
||
2 ^3A1 -7.7056698008
|
||
3 ^3A1 -7.6622820123
|
||
1 ^1B1 -7.7446302713
|
||
2 ^1B1 -7.6562140487
|
||
3 ^1B1 -7.5807955423
|
||
1 ^3B1 -7.7642922386
|
||
2 ^3B1 -7.6654398364
|
||
3 ^3B1 -7.5956783946
|
||
1 ^1B2 -7.7446302713
|
||
2 ^1B2 -7.6562140487
|
||
3 ^1B2 -7.5807955423
|
||
1 ^3B2 -7.7642922386
|
||
2 ^3B2 -7.6654398364
|
||
3 ^3B2 -7.5956783946
|
||
1 ^1A2 -7.5846880278
|
||
2 ^1A2 -7.3404023782
|
||
3 ^1A2 -7.2122510957
|
||
1 ^3A2 -7.5846914004
|
||
2 ^3A2 -7.3487475601
|
||
3 ^3A2 -7.2263907219
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 280.618 46.305
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:26 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 41 seconds
|
||
Total wall time used in DALTON: 46.43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:26 2019
|
||
Host name : nazare020.cluster
|