8474 lines
358 KiB
Plaintext
8474 lines
358 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
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||
|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
||
----------------------------------------------------------------------------
|
||
|
||
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,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
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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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
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)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
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)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
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)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
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) : Thu Jan 16 08:14:56 2020
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||
Host name : nazare094.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
|
||
Cl 0.00000000 0.0000000000 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 17.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.04762259 Isotope 1
|
||
1 : 0.00000000 0.00000000 -1.65237741 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
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6523774124
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.792767 0.000000 1.000000 0.000000
|
||
IC 0.792767 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 637487.44 MHz ( 21.264292 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 10.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
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 -0.84279342 -2.14216707 -7.14550021
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 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: 9 3 3 1
|
||
|
||
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
|
||
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
|
||
-0.256542 -0.222224 -0.052232 -0.014629
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
||
Host name : nazare094.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 18
|
||
@ 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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -459.692328462 1.70D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.001288
|
||
@ MULPOP H 0.15; Cl -0.15;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.877595052 3.26D-01 -1.85D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.996787
|
||
@ MULPOP H -0.16; Cl 0.16;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.887588687 8.76D-02 -9.99D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.997547
|
||
@ MULPOP H -0.15; Cl 0.15;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.888443328 1.62D-02 -8.55D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.997391
|
||
@ MULPOP H -0.14; Cl 0.14;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.888481484 1.58D-03 -3.82D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.997384
|
||
@ MULPOP H -0.13; Cl 0.13;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.888481771 1.50D-04 -2.87D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.997389
|
||
@ MULPOP H -0.13; Cl 0.13;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.888481773 3.29D-05 -2.07D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.997388
|
||
@ MULPOP H -0.13; Cl 0.13;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.888481773 7.59D-06 -9.33D-11 5 2 2 0
|
||
Virial theorem: -V/T = 1.997388
|
||
@ MULPOP H -0.13; Cl 0.13;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.888481773 8.78D-07 -8.98D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -459.888481773397 8.78D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.82336787 -10.56753154 -8.04083008 -1.22382047 -0.68707699
|
||
0.20966534 0.48574957 0.75052329 0.97223374 1.06960396
|
||
1.66311717 3.29977534 3.77260143
|
||
|
||
2 B1 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
|
||
|
||
|
||
3 B2 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
|
||
|
||
|
||
4 A2 0.97223374
|
||
|
||
E(LUMO) : 0.20966534 au (symmetry 1)
|
||
- E(HOMO) : -0.48340057 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.69306591 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.888481773397
|
||
@ Nuclear repulsion: 10.000000000000
|
||
@ Electronic energy: -469.888481773397
|
||
|
||
@ Final gradient norm: 0.000000878089
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0001 0.0011 0.0065 -0.6544 0.6849 -0.0246 1.2710
|
||
2 H :s 0.0000 0.0017 -0.0040 0.3074 -0.2981 2.3881 -0.3438
|
||
3 H :pz 0.0000 0.0006 0.0017 -0.0768 0.0425 0.0080 -0.1537
|
||
4 Cl :s -1.0000 0.0000 -0.0001 0.0061 -0.0010 0.0294 0.0314
|
||
5 Cl :s -0.0001 1.0021 -0.0097 0.0483 -0.0131 0.1710 0.2016
|
||
6 Cl :s -0.0007 0.0122 0.0034 -0.7992 -0.4246 -0.0278 0.2450
|
||
7 Cl :s -0.0003 -0.0027 -0.0009 0.1128 -0.2127 -1.8485 -1.0189
|
||
8 Cl :pz 0.0001 -0.0095 -0.9995 -0.0427 0.0326 -0.0046 -0.0753
|
||
9 Cl :pz 0.0000 -0.0020 0.0002 0.1479 -0.7457 0.2036 -0.3610
|
||
10 Cl :pz 0.0000 0.0025 0.0015 -0.0868 0.1367 0.7826 1.3776
|
||
11 Cl :dxx 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
|
||
12 Cl :dyy 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
|
||
13 Cl :dzz 0.0002 -0.0025 -0.0003 -0.0062 0.0319 0.0295 0.2478
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.0204 -0.0000 -0.0422 1.6673 -0.6844 6.8991
|
||
2 H :s -0.1455 -0.0000 -2.2239 -0.7048 -0.7319 -3.5008
|
||
3 H :pz 0.1521 0.0000 -0.2789 -0.7935 -0.4325 2.4208
|
||
4 Cl :s -0.1218 -0.0000 -0.1972 0.0970 -0.0029 -0.2492
|
||
5 Cl :s -0.7814 -0.0000 -1.2950 0.6378 0.6210 -1.5367
|
||
6 Cl :s -1.7726 0.0000 -3.0028 1.1566 3.6906 -2.5934
|
||
7 Cl :s 2.6795 0.0000 5.8201 -1.8943 1.4631 1.6201
|
||
8 Cl :pz -0.0961 -0.0000 0.0628 -0.1160 -0.1049 0.9504
|
||
9 Cl :pz -1.2084 -0.0000 0.8281 -0.1592 -0.3912 4.5018
|
||
10 Cl :pz 1.2507 -0.0000 -1.9107 0.8093 -0.3695 -1.9500
|
||
11 Cl :dxx -0.0550 -0.5000 -0.2858 0.3101 -1.1411 -0.0051
|
||
12 Cl :dyy -0.0550 0.5000 -0.2858 0.3101 -1.1411 -0.0051
|
||
13 Cl :dzz -0.3635 -0.0000 0.0031 -0.4451 -0.9354 -1.3821
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0003 -0.0346 -0.1408 -0.2562 1.3494
|
||
2 Cl :px 1.0000 0.0025 -0.1759 0.0617 -0.1111
|
||
3 Cl :px -0.0016 -0.9701 -1.6887 0.5494 -0.6959
|
||
4 Cl :px -0.0001 -0.0168 2.0101 -0.4596 0.1483
|
||
5 Cl :dxz -0.0004 0.0213 0.1263 0.8153 0.9483
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0003 -0.0346 -0.1408 -0.2562 1.3494
|
||
2 Cl :py 1.0000 0.0025 -0.1759 0.0617 -0.1111
|
||
3 Cl :py -0.0016 -0.9701 -1.6887 0.5494 -0.6959
|
||
4 Cl :py -0.0001 -0.0168 2.0101 -0.4596 0.1483
|
||
5 Cl :dyz -0.0004 0.0213 0.1263 0.8153 0.9483
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.0421081058531172
|
||
Iter. 1: Coupled cluster CC2 energy : -460.0421077633805567
|
||
Iter. 2: Coupled cluster CC2 energy : -460.0424644664123548
|
||
Iter. 3: Coupled cluster CC2 energy : -460.0424694958463760
|
||
Iter. 4: Coupled cluster CC2 energy : -460.0424657810335134
|
||
Iter. 5: Coupled cluster CC2 energy : -460.0424658630548151
|
||
Iter. 6: Coupled cluster CC2 energy : -460.0424659058847965
|
||
Iter. 7: Coupled cluster CC2 energy : -460.0424659032100863
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.042465903210
|
||
Final 2-norm of the CC vector function: 3.12522810D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
|
||
Total MP2 energy: -460.0421081059
|
||
|
||
Total CC2 energy: -460.0424659032
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5969050648 16.2426130561
|
||
2 0.8149615888 22.1762329086
|
||
3 0.8523546379 23.1937495357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.445560838373808
|
||
@@ 1 2 -459.227504314430973
|
||
@@ 1 3 -459.190111265285339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2169 %
|
||
|
||
Double Excitation Contribution : 2.7831 %
|
||
|
||
||T1||/||T2|| : 5.9102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.980931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039264 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065786 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038064 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.045256 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.043232 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038064 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.045256 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.043232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197197
|
||
|
||
Printed all double excitations greater than 0.033365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8925 %
|
||
|
||
Double Excitation Contribution : 2.1075 %
|
||
|
||
||T1||/||T2|| : 6.8154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.906897 |
|
||
| 2 2 | 2 2 | 45 | | -0.211247 |
|
||
| 3 3 | 2 2 | 51 | | -0.211249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.032782 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.044429 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.037896 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.037896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
Printed all double excitations greater than 0.029035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7324 %
|
||
|
||
Double Excitation Contribution : 1.2676 %
|
||
|
||
||T1||/||T2|| : 8.8256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.700368 |
|
||
| 3 3 | 1 2 | 50 | | -0.700367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.026224 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.026225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
Printed all double excitations greater than 0.022517
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5692738803 15.4907302782
|
||
2 0.7151721535 19.4608242463
|
||
3 0.7659087107 20.8414361974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.473192022887019
|
||
@@ 1 2 -459.327293749668058
|
||
@@ 1 3 -459.276557192480823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2021 % / 0.5692 %
|
||
|
||
||T1||/||T2|| : 11.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.018316 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024422 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018231 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019143 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.021198 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.019771 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018231 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019143 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.021198 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.019771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0999 % / 0.3551 %
|
||
|
||
||T1||/||T2|| : 14.7918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.922865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.015594 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014016 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017281 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9234
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0818 % / 0.1647 %
|
||
|
||
||T1||/||T2|| : 20.1152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | 0.209881 |
|
||
| 2 2 | 1 2 | 44 | | 0.665799 |
|
||
| 3 3 | 1 2 | 50 | | 0.665794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010551 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010552 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010012 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010552 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.199753
|
||
|
||
|
||
Printed all double excitations greater than 0.009930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4102104306 11.1623936352
|
||
2 0.6178941397 16.8137548362
|
||
3 0.8520771271 23.1861980808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.632255472565078
|
||
@@ 2 2 -459.424571763518600
|
||
@@ 2 3 -459.190388776156851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9214 %
|
||
|
||
Double Excitation Contribution : 2.0786 %
|
||
|
||
||T1||/||T2|| : 6.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.984719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040100 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052959 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031672 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.044376 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.035711 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.030031 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.030031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
Printed all double excitations greater than 0.028835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4564 %
|
||
|
||
Double Excitation Contribution : 1.5436 %
|
||
|
||
||T1||/||T2|| : 7.9865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.976779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029530 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.044790 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.029411 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.029411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
Printed all double excitations greater than 0.024848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9537 %
|
||
|
||
Double Excitation Contribution : 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.980113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.042776 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.037935 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030207 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
Printed all double excitations greater than 0.028609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3938045861 10.7159678952
|
||
2 0.5675941043 15.4450212477
|
||
3 0.8235464024 22.4098375708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.648661317139386
|
||
@@ 2 2 -459.474871798900097
|
||
@@ 2 3 -459.218919500796119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.4628 %
|
||
|
||
||T1||/||T2|| : 12.4260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.982874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019427 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025592 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019484 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.021586 |
|
||
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.2900 %
|
||
|
||
||T1||/||T2|| : 16.3402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.012820 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.014170 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.014170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.3991 %
|
||
|
||
||T1||/||T2|| : 13.7333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.974083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4102104306 11.1623936352
|
||
2 0.6178941397 16.8137548362
|
||
3 0.8520771271 23.1861980808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.632255472565078
|
||
@@ 3 2 -459.424571763518600
|
||
@@ 3 3 -459.190388776156851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9214 %
|
||
|
||
Double Excitation Contribution : 2.0786 %
|
||
|
||
||T1||/||T2|| : 6.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.984719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.030031 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035711 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040100 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.044376 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052959 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031672 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.030031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
Printed all double excitations greater than 0.028835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4564 %
|
||
|
||
Double Excitation Contribution : 1.5436 %
|
||
|
||
||T1||/||T2|| : 7.9865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.976779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.029411 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029530 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.044790 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.029411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
Printed all double excitations greater than 0.024848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9537 %
|
||
|
||
Double Excitation Contribution : 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.980113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.037935 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030207 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.042776 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
Printed all double excitations greater than 0.028609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3938045861 10.7159678952
|
||
2 0.5675941043 15.4450212477
|
||
3 0.8235464024 22.4098375708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.648661317139386
|
||
@@ 3 2 -459.474871798900097
|
||
@@ 3 3 -459.218919500796119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.4628 %
|
||
|
||
||T1||/||T2|| : 12.4260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.982874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019427 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.021586 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025592 |
|
||
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016859 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.2900 %
|
||
|
||
||T1||/||T2|| : 16.3402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.014170 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.012820 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.014170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.3991 %
|
||
|
||
||T1||/||T2|| : 13.7333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.974083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8517037440 23.1760378121
|
||
2 0.8523546742 23.1937505216
|
||
3 0.9275435831 25.2397448107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.190762159170163
|
||
@@ 4 2 -459.190111229055390
|
||
@@ 4 3 -459.114922320129267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5873 %
|
||
|
||
Double Excitation Contribution : 1.4127 %
|
||
|
||
||T1||/||T2|| : 8.3539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.698043 |
|
||
| 3 2 | 1 2 | 9 | | 0.698044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026158 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026157 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026157 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
Printed all double excitations greater than 0.023771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5805 %
|
||
|
||
Double Excitation Contribution : 1.4195 %
|
||
|
||
||T1||/||T2|| : 8.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699787 |
|
||
| 3 2 | 1 2 | 9 | | 0.699870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026206 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.026202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
Printed all double excitations greater than 0.023829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6635 %
|
||
|
||
Double Excitation Contribution : 1.3365 %
|
||
|
||
||T1||/||T2|| : 8.5919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698500 |
|
||
| 3 2 | 2 2 | 10 | | -0.698507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.027514 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.027514 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.027514 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.027514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
Printed all double excitations greater than 0.023122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8144958803 22.1635603372
|
||
2 0.8542910335 23.2464415408
|
||
3 0.8869785723 24.1359147156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.227970022874615
|
||
@@ 4 2 -459.188174869668899
|
||
@@ 4 3 -459.155487330957897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0908 % / 0.2796 %
|
||
|
||
||T1||/||T2|| : 16.4007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701355 |
|
||
| 3 2 | 1 2 | 9 | | 0.701354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012397 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199629
|
||
|
||
|
||
Printed all double excitations greater than 0.012172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 0.3322 %
|
||
|
||
||T1||/||T2|| : 15.3795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701956 |
|
||
| 3 2 | 1 2 | 9 | | -0.701955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010108 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003448 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009128 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003448 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003936 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.002851 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005464 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003936 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006531 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002603 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005464 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009128 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006531 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002603 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.004493 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008181 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.002645 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007575 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004821 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005565 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007575 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004084 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.005995 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002971 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.005995 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006143 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004454 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003310 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005044 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003310 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005565 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007575 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.005995 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003310 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004493 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006143 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008181 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004084 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.002645 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004454 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007575 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.005995 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003310 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004821 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005044 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002971 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005369 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004306 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005254 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004926 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009555 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008760 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005006 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005369 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005369 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010835 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008761 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.007408 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.003190 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004506 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005006 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004656 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005088 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004305 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003933 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004305 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005369 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004306 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009555 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004926 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005254 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007450 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.007408 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.002645 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003933 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004926 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004926 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.003190 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007597 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005123 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003658 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005565 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007597 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.003222 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010545 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002779 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002711 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003676 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004936 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005305 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005123 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003698 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003315 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005485 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005217 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003384 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006735 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003816 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007597 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005123 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.002750 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004408 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005424 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.002750 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004408 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003658 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005565 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007597 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.003222 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003698 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003315 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004936 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005305 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005123 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010545 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002779 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005424 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002711 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006735 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003816 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005485 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005217 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003384 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199579
|
||
|
||
|
||
Printed all double excitations greater than 0.002595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0610 % / 0.2227 %
|
||
|
||
||T1||/||T2|| : 18.7483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698240 |
|
||
| 3 2 | 2 2 | 10 | | 0.698242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012975 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199716
|
||
|
||
|
||
Printed all double excitations greater than 0.010652
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.0424659032100863
|
||
Iter. 1: Coupled cluster CCSD energy : -460.0540342865988350
|
||
Iter. 2: Coupled cluster CCSD energy : -460.0563827413416220
|
||
Iter. 3: Coupled cluster CCSD energy : -460.0564605705324652
|
||
Iter. 4: Coupled cluster CCSD energy : -460.0564586545717702
|
||
Iter. 5: Coupled cluster CCSD energy : -460.0564562863965534
|
||
Iter. 6: Coupled cluster CCSD energy : -460.0564570749466498
|
||
Iter. 7: Coupled cluster CCSD energy : -460.0564570486703815
|
||
Iter. 8: Coupled cluster CCSD energy : -460.0564570412464036
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.056457041246
|
||
Final 2-norm of the CC vector function: 6.11758431D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
|
||
Total RSTAR energy: -460.0424659032
|
||
|
||
Total CCSD energy: -460.0564570412
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.5891544201 16.0317072857
|
||
2 0.8053814990 21.9155454053
|
||
3 0.8470401299 23.0491344147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.467302621097417
|
||
@@ 1 2 -459.251075542229614
|
||
@@ 1 3 -459.209416911391827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5974 %
|
||
|
||
Double Excitation Contribution : 4.4026 %
|
||
|
||
||T1||/||T2|| : 4.6598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045480 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081293 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.042486 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.047819 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.056295 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.042486 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.047819 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.056295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195548
|
||
|
||
Printed all double excitations greater than 0.041965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9334 %
|
||
|
||
Double Excitation Contribution : 4.0666 %
|
||
|
||
||T1||/||T2|| : 4.8570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.897461 |
|
||
| 2 2 | 2 2 | 45 | | -0.206811 |
|
||
| 3 3 | 2 2 | 51 | | -0.206811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.040903 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.064436 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.044224 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.044224 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.043023 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.042479 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.042479 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.043023 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.042479 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.042479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.195891
|
||
|
||
Printed all double excitations greater than 0.040331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4605 %
|
||
|
||
Double Excitation Contribution : 2.5395 %
|
||
|
||
||T1||/||T2|| : 6.1950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.696434 |
|
||
| 3 3 | 1 2 | 50 | | -0.696434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.037382 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.037382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
Printed all double excitations greater than 0.031871
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5629091224 15.3175364043
|
||
2 0.7096600718 19.3108328711
|
||
3 0.7641408415 20.7933300298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.493547918869979
|
||
@@ 1 2 -459.346796969486320
|
||
@@ 1 3 -459.292316199700679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 0.9268 %
|
||
|
||
||T1||/||T2|| : 9.3373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030440 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023471 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.026422 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023471 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.026422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1090 % / 0.6619 %
|
||
|
||
||T1||/||T2|| : 11.3455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.928197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.020850 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019342 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.021913 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.021913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
|
||
Printed all single excitations greater than 0.199228
|
||
|
||
|
||
Printed all double excitations greater than 0.017560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 0.2790 %
|
||
|
||
||T1||/||T2|| : 16.0373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | 0.199707 |
|
||
| 2 2 | 1 2 | 44 | | 0.669489 |
|
||
| 3 3 | 1 2 | 50 | | 0.669488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012455 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013137 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013137 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013137 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4073364781 11.0841894086
|
||
2 0.6140723720 16.7097592484
|
||
3 0.8426060187 22.9284761135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.649120563135455
|
||
@@ 2 2 -459.442384669201374
|
||
@@ 2 3 -459.213851022509971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0806 %
|
||
|
||
Double Excitation Contribution : 2.9194 %
|
||
|
||
||T1||/||T2|| : 5.7666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.041547 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063956 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036070 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.047861 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047486 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035794 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
Printed all double excitations greater than 0.034172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4217 %
|
||
|
||
Double Excitation Contribution : 2.5783 %
|
||
|
||
||T1||/||T2|| : 6.1470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.041366 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.061969 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034916 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
Printed all double excitations greater than 0.032114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0530 %
|
||
|
||
Double Excitation Contribution : 3.9470 %
|
||
|
||
||T1||/||T2|| : 4.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.970863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059594 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054362 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3914767620 10.6526245805
|
||
2 0.5651755842 15.3792099690
|
||
3 0.8159907345 22.2042373884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.664980279231372
|
||
@@ 2 2 -459.491281457002003
|
||
@@ 2 3 -459.240466306741382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1777 % / 0.6500 %
|
||
|
||
||T1||/||T2|| : 10.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.982080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020656 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030562 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019107 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4785 %
|
||
|
||
||T1||/||T2|| : 13.3059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017033 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018174 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 0.8079 %
|
||
|
||
||T1||/||T2|| : 10.2063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.973702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4073364781 11.0841894086
|
||
2 0.6140723720 16.7097592484
|
||
3 0.8426060187 22.9284761135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.649120563135455
|
||
@@ 3 2 -459.442384669201374
|
||
@@ 3 3 -459.213851022510028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0806 %
|
||
|
||
Double Excitation Contribution : 2.9194 %
|
||
|
||
||T1||/||T2|| : 5.7666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035794 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047486 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.041547 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.047861 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063956 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036070 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
Printed all double excitations greater than 0.034172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4217 %
|
||
|
||
Double Excitation Contribution : 2.5783 %
|
||
|
||
||T1||/||T2|| : 6.1470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034916 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.041366 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.061969 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
Printed all double excitations greater than 0.032114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0530 %
|
||
|
||
Double Excitation Contribution : 3.9470 %
|
||
|
||
||T1||/||T2|| : 4.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.970863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054362 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044113 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3914767620 10.6526245805
|
||
2 0.5651755842 15.3792099690
|
||
3 0.8159907345 22.2042373884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.664980279231372
|
||
@@ 3 2 -459.491281457002060
|
||
@@ 3 3 -459.240466306741439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1777 % / 0.6500 %
|
||
|
||
||T1||/||T2|| : 10.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.982080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020656 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023965 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030562 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4785 %
|
||
|
||
||T1||/||T2|| : 13.3059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018174 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017033 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 0.8079 %
|
||
|
||
||T1||/||T2|| : 10.2063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.973702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8452227036 22.9996797320
|
||
2 0.8470399667 23.0491299738
|
||
3 0.9220200527 25.0894419043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.211234337596750
|
||
@@ 4 2 -459.209417074592352
|
||
@@ 4 3 -459.134436988508980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1742 %
|
||
|
||
Double Excitation Contribution : 2.8258 %
|
||
|
||
||T1||/||T2|| : 5.8642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693848 |
|
||
| 3 2 | 1 2 | 9 | | 0.693848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022403 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012147 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012147 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019551 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008442 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022403 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.019551 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008442 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015980 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032280 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032280 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009104 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019768 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019768 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015954 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011120 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011743 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032280 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019768 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015954 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015980 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009104 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011120 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032280 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019768 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011743 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.032313 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016403 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011306 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.026616 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007406 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014483 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.032313 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.032313 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014483 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016403 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008142 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016403 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011306 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011306 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.032313 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016403 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011306 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.026616 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007406 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008142 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.026616 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.026616 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007406 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007406 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023346 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017454 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023346 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021616 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010766 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006900 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014598 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007006 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007522 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013043 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017454 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021616 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006891 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.006833 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006982 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014598 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023346 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017454 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023346 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021616 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007522 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013043 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017454 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021616 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010766 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006900 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014598 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006891 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006833 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006982 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014598 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197154
|
||
|
||
Printed all double excitations greater than 0.006724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1532 %
|
||
|
||
Double Excitation Contribution : 2.8468 %
|
||
|
||
||T1||/||T2|| : 5.8418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695335 |
|
||
| 3 2 | 1 2 | 9 | | 0.695335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.037323 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.037323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197133
|
||
|
||
Printed all double excitations greater than 0.033745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4854 %
|
||
|
||
Double Excitation Contribution : 2.5146 %
|
||
|
||
||T1||/||T2|| : 6.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695309 |
|
||
| 3 2 | 2 2 | 10 | | -0.695310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.034502 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.034502 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.034502 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.034502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197469
|
||
|
||
Printed all double excitations greater than 0.031715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8105601839 22.0564645898
|
||
2 0.8464777463 23.0338311806
|
||
3 0.8834637888 24.0402725923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.245896857332809
|
||
@@ 4 2 -459.209979294914149
|
||
@@ 4 3 -459.172993252458411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0967 % / 0.5331 %
|
||
|
||
||T1||/||T2|| : 12.5612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700810 |
|
||
| 3 2 | 1 2 | 9 | | 0.700810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016163 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1300 % / 0.7542 %
|
||
|
||
||T1||/||T2|| : 10.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701436 |
|
||
| 3 2 | 1 2 | 9 | | -0.701436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021669 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 0.4466 %
|
||
|
||
||T1||/||T2|| : 13.9052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698320 |
|
||
| 3 2 | 2 2 | 10 | | 0.698320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017874 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014346
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.0564570412464036
|
||
Iter. 1: Coupled cluster CC3 energy : -460.0585730279390191
|
||
Iter. 2: Coupled cluster CC3 energy : -460.0587047462582291
|
||
Iter. 3: Coupled cluster CC3 energy : -460.0587267309958861
|
||
Iter. 4: Coupled cluster CC3 energy : -460.0587265954391682
|
||
Iter. 5: Coupled cluster CC3 energy : -460.0587265767795770
|
||
Iter. 6: Coupled cluster CC3 energy : -460.0587265455195620
|
||
Iter. 7: Coupled cluster CC3 energy : -460.0587265250230189
|
||
Iter. 8: Coupled cluster CC3 energy : -460.0587265248999529
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.058726524900
|
||
Final 2-norm of the CC vector function: 7.13039994D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
|
||
Total RSTAR energy: -460.0564570412
|
||
|
||
Total CC3 energy: -460.0587265249
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.847040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5879560008 15.9990966353
|
||
2 0.8039515087 21.8766333907
|
||
3 0.8447456007 22.9866971004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.470770524136356
|
||
@@ 1 2 -459.254775016154213
|
||
@@ 1 3 -459.213980924198836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9989 %
|
||
|
||
Double Excitation Contribution : 5.0011 %
|
||
|
||
||T1||/||T2|| : 4.3584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.194935
|
||
|
||
Printed all double excitations greater than 0.044726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5772 %
|
||
|
||
Double Excitation Contribution : 4.4228 %
|
||
|
||
||T1||/||T2|| : 4.6487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.894934 |
|
||
| 2 2 | 2 2 | 45 | | -0.205921 |
|
||
| 3 3 | 2 2 | 51 | | -0.205921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.195527
|
||
|
||
Printed all double excitations greater than 0.042061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0271 %
|
||
|
||
Double Excitation Contribution : 2.9729 %
|
||
|
||
||T1||/||T2|| : 5.7129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.694773 |
|
||
| 3 3 | 1 2 | 50 | | -0.694773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034484
|
||
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= 0.844746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587956 15.999106
|
||
2 0.803953 21.876669
|
||
3 0.844748 22.986751
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.213978933729322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9989 %
|
||
|
||
Double Excitation Contribution : 5.0011 %
|
||
|
||
||T1||/||T2|| : 4.3584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.194935
|
||
|
||
Printed all double excitations greater than 0.044726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5772 %
|
||
|
||
Double Excitation Contribution : 4.4228 %
|
||
|
||
||T1||/||T2|| : 4.6487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.894934 |
|
||
| 2 2 | 2 2 | 45 | | -0.205921 |
|
||
| 3 3 | 2 2 | 51 | | -0.205921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.195527
|
||
|
||
Printed all double excitations greater than 0.042061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0271 %
|
||
|
||
Double Excitation Contribution : 2.9729 %
|
||
|
||
||T1||/||T2|| : 5.7129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.694773 |
|
||
| 3 3 | 1 2 | 50 | | -0.694773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034484
|
||
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= 0.803953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587983 15.999820
|
||
2 0.803982 21.877458
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.254744711763919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0073 %
|
||
|
||
Double Excitation Contribution : 4.9927 %
|
||
|
||
||T1||/||T2|| : 4.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048229 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086334 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052202 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060234 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052202 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194943
|
||
|
||
Printed all double excitations greater than 0.044689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5812 %
|
||
|
||
Double Excitation Contribution : 4.4188 %
|
||
|
||
||T1||/||T2|| : 4.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.894955 |
|
||
| 2 2 | 2 2 | 45 | | -0.205924 |
|
||
| 3 3 | 2 2 | 51 | | -0.205924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042300 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067483 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045773 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045773 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044687 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044226 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044226 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044687 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044226 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042042
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588100 16.003024
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588100 16.003024
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.470626196849253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0522 %
|
||
|
||
Double Excitation Contribution : 4.9478 %
|
||
|
||
||T1||/||T2|| : 4.3830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.970160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048033 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086017 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.051869 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.059959 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.051869 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.059959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.194989
|
||
|
||
Printed all double excitations greater than 0.044487
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.764141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5620854580 15.2951233566
|
||
2 0.7087424049 19.2858618856
|
||
3 0.7626519990 20.7528165640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.496641066896984
|
||
@@ 1 2 -459.349984119999590
|
||
@@ 1 3 -459.296074525875497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2306 % / 1.0395 %
|
||
|
||
||T1||/||T2|| : 8.8165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.9317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.927116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.2958 %
|
||
|
||
||T1||/||T2|| : 15.6019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.669458 |
|
||
| 3 3 | 1 2 | 50 | | 0.669458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.199590
|
||
|
||
|
||
Printed all double excitations greater than 0.012793
|
||
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= 0.762652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562085 15.295104
|
||
2 0.708743 19.285868
|
||
3 0.762653 20.752836
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.296073829800378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2306 % / 1.0395 %
|
||
|
||
||T1||/||T2|| : 8.8165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.9317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.927117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.2958 %
|
||
|
||
||T1||/||T2|| : 15.6019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.669458 |
|
||
| 3 3 | 1 2 | 50 | | 0.669458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.199590
|
||
|
||
|
||
Printed all double excitations greater than 0.012793
|
||
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= 0.708743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562106 15.295677
|
||
2 0.708771 19.286635
|
||
|
||
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.349955711545022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 1.0378 %
|
||
|
||
||T1||/||T2|| : 8.8244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032354 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025372 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028206 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025372 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.7134 %
|
||
|
||
||T1||/||T2|| : 10.9381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.927123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021584 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020100 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022551 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018209
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562169 15.297384
|
||
|
||
Converged root to diff. -0.000063 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.496557980522539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2290 % / 1.0322 %
|
||
|
||
||T1||/||T2|| : 8.8482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.966250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032266 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025270 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028122 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025270 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.842606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4062399444 11.0543512078
|
||
2 0.6120566825 16.6549095461
|
||
3 0.8411570673 22.8890481387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.652486580524226
|
||
@@ 2 2 -459.446669842388530
|
||
@@ 2 3 -459.217569457618765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7637 %
|
||
|
||
Double Excitation Contribution : 3.2363 %
|
||
|
||
||T1||/||T2|| : 5.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.978686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196737
|
||
|
||
Printed all double excitations greater than 0.035980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2540 %
|
||
|
||
Double Excitation Contribution : 2.7460 %
|
||
|
||
||T1||/||T2|| : 5.9512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197235
|
||
|
||
Printed all double excitations greater than 0.033142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.968580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
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= 0.841157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406240 11.054364
|
||
2 0.612058 16.654943
|
||
3 0.841158 22.889068
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.217568730594053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7637 %
|
||
|
||
Double Excitation Contribution : 3.2363 %
|
||
|
||
||T1||/||T2|| : 5.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.978686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196737
|
||
|
||
Printed all double excitations greater than 0.035980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2540 %
|
||
|
||
Double Excitation Contribution : 2.7460 %
|
||
|
||
||T1||/||T2|| : 5.9512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197235
|
||
|
||
Printed all double excitations greater than 0.033142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.968580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
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= 0.612058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406359 11.057587
|
||
2 0.612253 16.660252
|
||
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= 0.612253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406359 11.057585
|
||
2 0.612253 16.660248
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.446473643771242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7882 %
|
||
|
||
Double Excitation Contribution : 3.2118 %
|
||
|
||
||T1||/||T2|| : 5.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.978817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044439 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067318 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037891 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051324 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050542 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036495 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2655 %
|
||
|
||
Double Excitation Contribution : 2.7345 %
|
||
|
||
||T1||/||T2|| : 5.9641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042592 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064655 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035414 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197247
|
||
|
||
Printed all double excitations greater than 0.033072
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406456 11.060225
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.652270727793166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8070 %
|
||
|
||
Double Excitation Contribution : 3.1930 %
|
||
|
||
||T1||/||T2|| : 5.5062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.978917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044277 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067088 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037790 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051085 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050346 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036448 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196781
|
||
|
||
Printed all double excitations greater than 0.035738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.815991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3905615666 10.6277208461
|
||
2 0.5636263079 15.3370520156
|
||
3 0.8148163299 22.1722802148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.668164958312559
|
||
@@ 2 2 -459.495100216982394
|
||
@@ 2 3 -459.243910194951525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
|
||
|
||
||T1||/||T2|| : 10.3905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
|
||
|
||
||T1||/||T2|| : 12.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
|
||
|
||
||T1||/||T2|| : 9.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.972885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020602
|
||
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= 0.814816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390561 10.627716
|
||
2 0.563627 15.337069
|
||
3 0.814816 22.172282
|
||
|
||
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 -459.243910124674301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
|
||
|
||
||T1||/||T2|| : 10.3905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
|
||
|
||
||T1||/||T2|| : 12.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
|
||
|
||
||T1||/||T2|| : 9.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.972885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020602
|
||
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= 0.563627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390677 10.630869
|
||
2 0.563811 15.342076
|
||
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= 0.563811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390677 10.630870
|
||
2 0.563811 15.342073
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.494915691211645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022086 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032240 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020606 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0881 % / 0.5081 %
|
||
|
||
||T1||/||T2|| : 12.9130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017636 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018428 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015442
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390751 10.632866
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.667975873826833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.7110 %
|
||
|
||
||T1||/||T2|| : 10.4583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022019 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032154 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020526 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.842606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4062399444 11.0543512078
|
||
2 0.6120566825 16.6549095461
|
||
3 0.8411570673 22.8890481387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.652486580524226
|
||
@@ 3 2 -459.446669842388530
|
||
@@ 3 3 -459.217569457618765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7637 %
|
||
|
||
Double Excitation Contribution : 3.2363 %
|
||
|
||
||T1||/||T2|| : 5.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.978686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196737
|
||
|
||
Printed all double excitations greater than 0.035980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2540 %
|
||
|
||
Double Excitation Contribution : 2.7460 %
|
||
|
||
||T1||/||T2|| : 5.9512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197235
|
||
|
||
Printed all double excitations greater than 0.033142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.968580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
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= 0.841157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406240 11.054364
|
||
2 0.612058 16.654943
|
||
3 0.841158 22.889068
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.217568730594053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7637 %
|
||
|
||
Double Excitation Contribution : 3.2363 %
|
||
|
||
||T1||/||T2|| : 5.4680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.978686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196737
|
||
|
||
Printed all double excitations greater than 0.035980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2540 %
|
||
|
||
Double Excitation Contribution : 2.7460 %
|
||
|
||
||T1||/||T2|| : 5.9512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197235
|
||
|
||
Printed all double excitations greater than 0.033142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.968580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
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= 0.612058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406359 11.057587
|
||
2 0.612253 16.660252
|
||
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= 0.612253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406359 11.057585
|
||
2 0.612253 16.660248
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.446473643771242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7882 %
|
||
|
||
Double Excitation Contribution : 3.2118 %
|
||
|
||
||T1||/||T2|| : 5.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.978817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036495 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050542 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044439 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051324 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067318 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037891 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2655 %
|
||
|
||
Double Excitation Contribution : 2.7345 %
|
||
|
||
||T1||/||T2|| : 5.9641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035414 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042592 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064655 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197247
|
||
|
||
Printed all double excitations greater than 0.033072
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406456 11.060225
|
||
|
||
Converged root to diff. -0.000097 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.652270727793166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8070 %
|
||
|
||
Double Excitation Contribution : 3.1930 %
|
||
|
||
||T1||/||T2|| : 5.5062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.978917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036448 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050346 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044277 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051085 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067088 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037790 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196781
|
||
|
||
Printed all double excitations greater than 0.035738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.815991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3905615666 10.6277208461
|
||
2 0.5636263079 15.3370520156
|
||
3 0.8148163299 22.1722802148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.668164958312559
|
||
@@ 3 2 -459.495100216982394
|
||
@@ 3 3 -459.243910194951525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
|
||
|
||
||T1||/||T2|| : 10.3905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
|
||
|
||
||T1||/||T2|| : 12.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
|
||
|
||
||T1||/||T2|| : 9.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.972885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020602
|
||
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= 0.814816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390561 10.627716
|
||
2 0.563627 15.337069
|
||
3 0.814816 22.172282
|
||
|
||
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 -459.243910124674301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
|
||
|
||
||T1||/||T2|| : 10.3905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
|
||
|
||
||T1||/||T2|| : 12.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
|
||
|
||
||T1||/||T2|| : 9.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.972885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020602
|
||
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= 0.563627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390677 10.630869
|
||
2 0.563811 15.342076
|
||
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= 0.563811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390677 10.630870
|
||
2 0.563811 15.342073
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.494915691211645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022086 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025659 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032240 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0881 % / 0.5081 %
|
||
|
||
||T1||/||T2|| : 12.9130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018428 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017636 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.015442
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.390751 10.632866
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.667975873826833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.7110 %
|
||
|
||
||T1||/||T2|| : 10.4583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022019 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025573 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032154 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.922020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8431109621 22.9422163221
|
||
2 0.8446735353 22.9847361023
|
||
3 0.9199958791 25.0343613384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.215615562773337
|
||
@@ 4 2 -459.214052989551874
|
||
@@ 4 3 -459.138730645777173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9964 %
|
||
|
||
Double Excitation Contribution : 3.0036 %
|
||
|
||
||T1||/||T2|| : 5.6827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693061 |
|
||
| 3 2 | 1 2 | 9 | | 0.693061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.006932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6937 %
|
||
|
||
Double Excitation Contribution : 3.3063 %
|
||
|
||
||T1||/||T2|| : 5.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693575 |
|
||
| 3 2 | 1 2 | 9 | | 0.693575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196666
|
||
|
||
Printed all double excitations greater than 0.036366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3752 %
|
||
|
||
Double Excitation Contribution : 2.6248 %
|
||
|
||
||T1||/||T2|| : 6.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.694642 |
|
||
| 3 2 | 2 2 | 10 | | -0.694643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032402
|
||
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= 0.919996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843112 22.942257
|
||
2 0.844675 22.984787
|
||
3 0.919998 25.034406
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.138728998744512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9964 %
|
||
|
||
Double Excitation Contribution : 3.0036 %
|
||
|
||
||T1||/||T2|| : 5.6827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693061 |
|
||
| 3 2 | 1 2 | 9 | | 0.693061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.006932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6937 %
|
||
|
||
Double Excitation Contribution : 3.3063 %
|
||
|
||
||T1||/||T2|| : 5.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693575 |
|
||
| 3 2 | 1 2 | 9 | | 0.693575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196666
|
||
|
||
Printed all double excitations greater than 0.036366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3752 %
|
||
|
||
Double Excitation Contribution : 2.6248 %
|
||
|
||
||T1||/||T2|| : 6.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.694642 |
|
||
| 3 2 | 2 2 | 10 | | -0.694643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032402
|
||
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= 0.844675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843172 22.943876
|
||
2 0.844748 22.986762
|
||
|
||
Converged root to diff. -0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.213978551184653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0010 %
|
||
|
||
Double Excitation Contribution : 2.9990 %
|
||
|
||
||T1||/||T2|| : 5.6872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693080 |
|
||
| 3 2 | 1 2 | 9 | | 0.693080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
Printed all double excitations greater than 0.006927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7106 %
|
||
|
||
Double Excitation Contribution : 3.2894 %
|
||
|
||
||T1||/||T2|| : 5.4222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693628 |
|
||
| 3 2 | 1 2 | 9 | | 0.693628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051431 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196683
|
||
|
||
Printed all double excitations greater than 0.036274
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843173 22.943905
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.215553516995840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0010 %
|
||
|
||
Double Excitation Contribution : 2.9990 %
|
||
|
||
||T1||/||T2|| : 5.6872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693080 |
|
||
| 3 2 | 1 2 | 9 | | 0.693080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
Printed all double excitations greater than 0.006927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.883464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8084207438 21.9982474622
|
||
2 0.8443609954 22.9762314582
|
||
3 0.8816317920 23.9904214247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.250305781123075
|
||
@@ 4 2 -459.214365529481938
|
||
@@ 4 3 -459.177094732868341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 12.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700538 |
|
||
| 3 2 | 1 2 | 9 | | 0.700538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1584 % / 0.9106 %
|
||
|
||
||T1||/||T2|| : 9.6200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700573 |
|
||
| 3 2 | 1 2 | 9 | | -0.700573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.4658 %
|
||
|
||
||T1||/||T2|| : 13.6062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698068 |
|
||
| 3 2 | 2 2 | 10 | | 0.698068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.014660
|
||
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= 0.881632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808422 21.998276
|
||
2 0.844362 22.976255
|
||
3 0.881633 23.990453
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.177093575519450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 12.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700538 |
|
||
| 3 2 | 1 2 | 9 | | 0.700538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1584 % / 0.9106 %
|
||
|
||
||T1||/||T2|| : 9.6200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700573 |
|
||
| 3 2 | 1 2 | 9 | | -0.700573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 0.4658 %
|
||
|
||
||T1||/||T2|| : 13.6062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.698069 |
|
||
| 3 2 | 2 2 | 10 | | 0.698069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.014660
|
||
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= 0.844362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808443 21.998854
|
||
2 0.844396 22.977192
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.214330216745907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 12.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700538 |
|
||
| 3 2 | 1 2 | 9 | | 0.700538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.9079 %
|
||
|
||
||T1||/||T2|| : 9.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700585 |
|
||
| 3 2 | 1 2 | 9 | | -0.700585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.031827 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023415 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.031827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020643
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808482 21.999922
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.250244251329150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.5771 %
|
||
|
||
||T1||/||T2|| : 12.1160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700543 |
|
||
| 3 2 | 1 2 | 9 | | 0.700543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017302 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016451
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
Total MP2 energy: -460.0421081059
|
||
Total CC2 energy: -460.0424659032
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5969051 | 16.24261 | 131005.518 | 97.22 |
|
||
| ^1A1 | 2 | 0.8149616 | 22.17623 | 178863.393 | 97.89 |
|
||
| ^1A1 | 3 | 0.8523546 | 23.19375 | 187070.218 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5692739 | 15.49073 | 124941.174 | 99.23 |
|
||
| ^3A1 | 2 | 0.7151722 | 19.46082 | 156962.143 | 99.55 |
|
||
| ^3A1 | 3 | 0.7659087 | 20.84144 | 168097.530 | 99.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 |
|
||
| ^1B1 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 |
|
||
| ^1B1 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 |
|
||
| ^3B1 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 |
|
||
| ^3B1 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 |
|
||
| ^1B2 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 |
|
||
| ^1B2 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 |
|
||
| ^3B2 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 |
|
||
| ^3B2 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8517037 | 23.17604 | 186927.364 | 98.59 |
|
||
| ^1A2 | 2 | 0.8523547 | 23.19375 | 187070.226 | 98.58 |
|
||
| ^1A2 | 3 | 0.9275436 | 25.23974 | 203572.284 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8144959 | 22.16356 | 178761.181 | 99.63 |
|
||
| ^3A2 | 2 | 0.8542910 | 23.24644 | 187495.208 | 99.58 |
|
||
| ^3A2 | 3 | 0.8869786 | 24.13591 | 194669.293 | 99.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.4455608384
|
||
2 ^1A1 -459.2275043144
|
||
3 ^1A1 -459.1901112653
|
||
1 ^3A1 -459.4731920229
|
||
2 ^3A1 -459.3272937497
|
||
3 ^3A1 -459.2765571925
|
||
1 ^1B1 -459.6322554726
|
||
2 ^1B1 -459.4245717635
|
||
3 ^1B1 -459.1903887762
|
||
1 ^3B1 -459.6486613171
|
||
2 ^3B1 -459.4748717989
|
||
3 ^3B1 -459.2189195008
|
||
1 ^1B2 -459.6322554726
|
||
2 ^1B2 -459.4245717635
|
||
3 ^1B2 -459.1903887762
|
||
1 ^3B2 -459.6486613171
|
||
2 ^3B2 -459.4748717989
|
||
3 ^3B2 -459.2189195008
|
||
1 ^1A2 -459.1907621592
|
||
2 ^1A2 -459.1901112291
|
||
3 ^1A2 -459.1149223201
|
||
1 ^3A2 -459.2279700229
|
||
2 ^3A2 -459.1881748697
|
||
3 ^3A2 -459.1554873310
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
Total RSTAR energy: -460.0424659032
|
||
Total CCSD energy: -460.0564570412
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5891544 | 16.03171 | 129304.448 | 95.60 |
|
||
| ^1A1 | 2 | 0.8053815 | 21.91555 | 176760.806 | 95.93 |
|
||
| ^1A1 | 3 | 0.8470401 | 23.04913 | 185903.819 | 97.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5629091 | 15.31754 | 123544.271 | 98.87 |
|
||
| ^3A1 | 2 | 0.7096601 | 19.31083 | 155752.381 | 99.23 |
|
||
| ^3A1 | 3 | 0.7641408 | 20.79333 | 167709.528 | 99.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 |
|
||
| ^1B1 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 |
|
||
| ^1B1 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 |
|
||
| ^3B1 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 |
|
||
| ^3B1 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 |
|
||
| ^1B2 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 |
|
||
| ^1B2 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 |
|
||
| ^3B2 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 |
|
||
| ^3B2 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8452227 | 22.99968 | 185504.940 | 97.17 |
|
||
| ^1A2 | 2 | 0.8470400 | 23.04913 | 185903.783 | 97.15 |
|
||
| ^1A2 | 3 | 0.9220201 | 25.08944 | 202360.009 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8105602 | 22.05646 | 177897.396 | 99.37 |
|
||
| ^3A2 | 2 | 0.8464777 | 23.03383 | 185780.390 | 99.12 |
|
||
| ^3A2 | 3 | 0.8834638 | 24.04027 | 193897.888 | 99.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.4673026211
|
||
2 ^1A1 -459.2510755422
|
||
3 ^1A1 -459.2094169114
|
||
1 ^3A1 -459.4935479189
|
||
2 ^3A1 -459.3467969695
|
||
3 ^3A1 -459.2923161997
|
||
1 ^1B1 -459.6491205631
|
||
2 ^1B1 -459.4423846692
|
||
3 ^1B1 -459.2138510225
|
||
1 ^3B1 -459.6649802792
|
||
2 ^3B1 -459.4912814570
|
||
3 ^3B1 -459.2404663067
|
||
1 ^1B2 -459.6491205631
|
||
2 ^1B2 -459.4423846692
|
||
3 ^1B2 -459.2138510225
|
||
1 ^3B2 -459.6649802792
|
||
2 ^3B2 -459.4912814570
|
||
3 ^3B2 -459.2404663067
|
||
1 ^1A2 -459.2112343376
|
||
2 ^1A2 -459.2094170746
|
||
3 ^1A2 -459.1344369885
|
||
1 ^3A2 -459.2458968573
|
||
2 ^3A2 -459.2099792949
|
||
3 ^3A2 -459.1729932525
|
||
|
||
|
||
Total SCF energy: -459.8884817734
|
||
Total RSTAR energy: -460.0564570412
|
||
Total CC3 energy: -460.0587265249
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5881003 | 16.00302 | 129073.102 | 95.05 |
|
||
| ^1A1 | 2 | 0.8039818 | 21.87746 | 176453.610 | 95.58 |
|
||
| ^1A1 | 3 | 0.8447476 | 22.98675 | 185400.664 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5621685 | 15.29738 | 123381.733 | 98.74 |
|
||
| ^3A1 | 2 | 0.7087708 | 19.28663 | 155557.212 | 99.17 |
|
||
| ^3A1 | 3 | 0.7626527 | 20.75284 | 167382.918 | 99.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 |
|
||
| ^1B1 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 |
|
||
| ^1B1 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 |
|
||
| ^3B1 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 |
|
||
| ^3B1 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 |
|
||
| ^1B2 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 |
|
||
| ^1B2 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 |
|
||
| ^3B2 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 |
|
||
| ^3B2 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8431730 | 22.94390 | 185055.083 | 97.00 |
|
||
| ^1A2 | 2 | 0.8447480 | 22.98676 | 185400.748 | 96.71 |
|
||
| ^1A2 | 3 | 0.9199975 | 25.03441 | 201916.116 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8084823 | 21.99992 | 177441.347 | 99.32 |
|
||
| ^3A2 | 2 | 0.8443963 | 22.97719 | 185323.567 | 98.93 |
|
||
| ^3A2 | 3 | 0.8816329 | 23.99045 | 193496.065 | 99.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.4706261968
|
||
2 ^1A1 -459.2547447118
|
||
3 ^1A1 -459.2139789337
|
||
1 ^3A1 -459.4965579805
|
||
2 ^3A1 -459.3499557115
|
||
3 ^3A1 -459.2960738298
|
||
1 ^1B1 -459.6522707278
|
||
2 ^1B1 -459.4464736438
|
||
3 ^1B1 -459.2175687306
|
||
1 ^3B1 -459.6679758738
|
||
2 ^3B1 -459.4949156912
|
||
3 ^3B1 -459.2439101247
|
||
1 ^1B2 -459.6522707278
|
||
2 ^1B2 -459.4464736438
|
||
3 ^1B2 -459.2175687306
|
||
1 ^3B2 -459.6679758738
|
||
2 ^3B2 -459.4949156912
|
||
3 ^3B2 -459.2439101247
|
||
1 ^1A2 -459.2155535170
|
||
2 ^1A2 -459.2139785512
|
||
3 ^1A2 -459.1387289987
|
||
1 ^3A2 -459.2502442513
|
||
2 ^3A2 -459.2143302167
|
||
3 ^3A2 -459.1770935755
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 301.635 93.524
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:16:30 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 5 minutes 2 seconds
|
||
Total wall time used in DALTON: 1 minute 34 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:16:30 2020
|
||
Host name : nazare094.cluster
|