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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
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,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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 08:14:26 2020
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
.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
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
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 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
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
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 08:14:27 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 -459.412020142 1.99D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000137
@ MULPOP H 0.17; Cl -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.653611486 3.65D-01 -2.42D-01 5 2 2 0
Virial theorem: -V/T = 1.994938
@ MULPOP H -0.36; Cl 0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.665735467 9.79D-02 -1.21D-02 5 2 2 0
Virial theorem: -V/T = 1.995809
@ MULPOP H -0.35; Cl 0.35;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.666783512 1.71D-02 -1.05D-03 5 2 2 0
Virial theorem: -V/T = 1.995656
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 5 -459.666824504 1.75D-03 -4.10D-05 5 2 2 0
Virial theorem: -V/T = 1.995641
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 6 -459.666824864 2.66D-04 -3.60D-07 5 2 2 0
Virial theorem: -V/T = 1.995647
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 7 -459.666824870 4.67D-05 -6.22D-09 5 2 2 0
Virial theorem: -V/T = 1.995646
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 8 -459.666824870 1.12D-05 -2.48D-10 5 2 2 0
Virial theorem: -V/T = 1.995646
@ MULPOP H -0.34; Cl 0.34;
-----------------------------------------------------------------------------
@ 9 -459.666824870 7.29D-07 -1.80D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.666824870402 7.29D-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 -104.81782983 -10.57580700 -8.05328551 -1.26604406 -0.69823077
0.21356328 0.49009596 0.76963635 0.96922175 1.11885697
1.78658642 3.34643814 4.59322473
2 B1 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
3 B2 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
4 A2 0.96922175
E(LUMO) : 0.21356328 au (symmetry 1)
- E(HOMO) : -0.48776044 au (symmetry 2)
------------------------------------------
gap : 0.70132372 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: -459.666824870402
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.000158203736
@ Final gradient norm: 0.000000728861
Date and time (Linux) : Thu Jan 16 08:14:27 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 0.0002 0.0078 0.0171 -0.8330 -0.7524 -0.1244 -1.2208
2 H :s -0.0000 -0.0011 -0.0093 0.3873 0.3419 2.6534 -0.0786
3 H :pz 0.0001 0.0026 0.0045 -0.1050 -0.0595 -0.0022 0.1466
4 Cl :s -1.0000 -0.0002 -0.0006 0.0143 0.0068 0.0351 -0.0327
5 Cl :s -0.0002 1.0004 -0.0169 0.1045 0.0513 0.2062 -0.2108
6 Cl :s -0.0008 0.0099 -0.0009 -0.6959 0.5085 0.0285 -0.2433
7 Cl :s -0.0003 -0.0024 0.0010 0.1212 0.2031 -2.1430 1.3175
8 Cl :pz 0.0001 -0.0128 -0.9981 -0.0677 -0.0485 -0.0092 0.0733
9 Cl :pz 0.0001 0.0007 0.0039 0.1262 0.7116 0.1323 0.4376
10 Cl :pz 0.0000 0.0018 0.0005 -0.0924 -0.1330 0.7636 -1.6135
11 Cl :dxx 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
12 Cl :dyy 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
13 Cl :dzz 0.0002 -0.0031 -0.0009 -0.0051 -0.0276 0.0302 -0.2095
Orbital 8 9 10 11 12 13
1 H :s -0.1337 0.0000 -0.2453 1.4522 -0.1423 9.5758
2 H :s -0.2870 -0.0000 -2.4070 -0.4588 -1.2441 -4.9090
3 H :pz 0.0866 0.0000 -0.2794 -1.0665 -0.2163 2.6833
4 Cl :s -0.1208 -0.0000 -0.2003 0.1409 -0.0325 -0.4311
5 Cl :s -0.7755 -0.0000 -1.3165 0.9372 0.4434 -2.8667
6 Cl :s -1.7429 -0.0000 -3.0513 1.7312 3.3886 -5.5294
7 Cl :s 2.8404 0.0000 6.3161 -2.3501 2.0623 2.8729
8 Cl :pz -0.1093 0.0000 0.0404 -0.1550 -0.0208 1.2976
9 Cl :pz -1.2447 0.0000 0.6941 -0.1301 0.0489 5.6745
10 Cl :pz 1.1341 -0.0000 -1.8676 0.8307 -0.6473 -2.5049
11 Cl :dxx -0.0276 -0.5000 -0.3212 0.2617 -1.1691 0.2273
12 Cl :dyy -0.0276 0.5000 -0.3212 0.2617 -1.1691 0.2273
13 Cl :dzz -0.3881 -0.0000 0.0300 -0.5000 -1.1005 -1.2589
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0004 -0.0375 0.1611 -0.2259 1.5561
2 Cl :px -1.0000 0.0035 0.1663 0.0730 -0.1949
3 Cl :px 0.0013 -0.9722 1.6371 0.6106 -1.0587
4 Cl :px 0.0003 -0.0101 -1.9803 -0.5253 0.3521
5 Cl :dxz 0.0006 0.0220 -0.1288 0.8237 1.0984
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0004 -0.0375 0.1611 -0.2259 1.5561
2 Cl :py -1.0000 0.0035 0.1663 0.0730 -0.1949
3 Cl :py 0.0013 -0.9722 1.6371 0.6106 -1.0587
4 Cl :py 0.0003 -0.0101 -1.9803 -0.5253 0.3521
5 Cl :dyz 0.0006 0.0220 -0.1288 0.8237 1.0984
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 08:14:27 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 : -459.8196584397445577
Iter. 1: Coupled cluster CC2 energy : -459.8196579279862704
Iter. 2: Coupled cluster CC2 energy : -459.8200082340719064
Iter. 3: Coupled cluster CC2 energy : -459.8200145320990373
Iter. 4: Coupled cluster CC2 energy : -459.8200107111556463
Iter. 5: Coupled cluster CC2 energy : -459.8200108198795988
Iter. 6: Coupled cluster CC2 energy : -459.8200108671269959
Iter. 7: Coupled cluster CC2 energy : -459.8200108630875889
CC2 energy converged to within 0.10D-07 is -459.820010863088
Final 2-norm of the CC vector function: 4.58665353D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total MP2 energy: -459.8196584397
Total CC2 energy: -459.8200108631
+--------------------------------------------+
! 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 0.6113628714 16.6360299849
2 0.8208308391 22.3359433351
3 0.8491962896 23.1078065060
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.208647991706584
@@ 1 2 -458.999180023951737
@@ 1 3 -458.970814573487019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0992 %
Double Excitation Contribution : 2.9008 %
||T1||/||T2|| : 5.7856
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 | | 0.981686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068287 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035890 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046806 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.049339 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035890 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046806 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.049339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8799 %
Double Excitation Contribution : 2.1201 %
||T1||/||T2|| : 6.7946
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 | | 0.901780 |
| 2 2 | 1 2 | 44 | | 0.214226 |
| 3 3 | 1 2 | 50 | | 0.214227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050368 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.035145 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.035145 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030210 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7549 %
Double Excitation Contribution : 1.2451 %
||T1||/||T2|| : 8.9059
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 | | 0.699920 |
| 3 3 | 1 2 | 50 | | -0.699917 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025387 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022317
--------------------------
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 0.5937649759 16.1571668904
2 0.7256185770 19.7450858880
3 0.7706223624 20.9697011848
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.226245887159052
@@ 1 2 -459.094392286111656
@@ 1 3 -459.049388500660143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1575 %
Double Excitation Contribution (+/-): 0.2138 % / 0.6287 %
||T1||/||T2|| : 10.8485
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 | | 0.978579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.028208 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019910 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022822 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023562 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019910 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022822 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5985 %
Double Excitation Contribution (+/-): 0.0886 % / 0.3129 %
||T1||/||T2|| : 15.7500
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 | | 0.887209 |
| 2 2 | 1 2 | 44 | | -0.258708 |
| 3 3 | 1 2 | 50 | | -0.258705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.013298 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013282 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015891 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7045 %
Double Excitation Contribution (+/-): 0.0882 % / 0.2073 %
||T1||/||T2|| : 18.3684
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 | | 0.352268 |
| 1 1 | 3 5 | 35 | | 0.212123 |
| 2 2 | 1 2 | 44 | | 0.636569 |
| 3 3 | 1 2 | 50 | | 0.636570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002264 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.003881 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.006384 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003799 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002320 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002269 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002240 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004007 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.005236 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002396 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002548 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003051 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004564 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002439 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005307 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004880 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002548 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002810 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003977 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002507 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002396 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005441 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003950 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003169 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005416 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004569 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.007367 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002741 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003939 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004328 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003582 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004014 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003215 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005654 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004561 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.002891 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004564 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002439 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005307 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004880 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002549 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002810 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003978 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002508 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002396 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005441 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003950 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003169 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005416 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004569 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.007367 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002741 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003939 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004328 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003582 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004014 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003215 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005654 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004561 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.002891 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002759 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008829 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002891 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002891 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005901 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002759 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002625 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003247 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007001 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003457 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.006570 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006338 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.002939 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010063 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003860 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003442 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004510 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007067 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002732 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003454 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.004794 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003845 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002937 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003977 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010063 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004014 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007067 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003215 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002937 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002374 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.002629 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003440 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003427 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.002629 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003440 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009242 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003427 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002625 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003247 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007001 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003457 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.006570 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003978 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010063 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004014 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007067 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003215 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002937 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006338 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.002940 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010063 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003860 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003442 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004510 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007067 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002732 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003454 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.004794 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003845 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002937 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.002630 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003439 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003427 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002371 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.002630 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003440 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199704
Printed all double excitations greater than 0.002174
*******************************************************************************
--------------------------
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 0.4217874408 11.4774201072
2 0.6286782201 17.1072045909
3 0.8680205935 23.6200418727
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.398223422262788
@@ 2 2 -459.191332643012856
@@ 2 3 -458.951990269557484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9820 %
Double Excitation Contribution : 2.0180 %
||T1||/||T2|| : 6.9680
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 | | 0.987186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037988 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.056870 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032508 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046177 |
| 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028582 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.031887 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028985 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5529 %
Double Excitation Contribution : 1.4471 %
||T1||/||T2|| : 8.2525
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 | | 0.977922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028641 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.040777 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028421 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution : 1.9975 %
||T1||/||T2|| : 7.0044
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 | | 0.977604 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.039935 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.028871 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.035788 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029467 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028267
*******************************************************************************
--------------------------
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 0.4074408769 11.0870302446
2 0.5753766577 15.6567952994
3 0.8377392886 22.7960456493
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.412569986171718
@@ 2 2 -459.244634205339139
@@ 2 3 -458.982271574507081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3693 %
Double Excitation Contribution (+/-): 0.1771 % / 0.4536 %
||T1||/||T2|| : 12.5524
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 | | 0.989713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018617 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025746 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019546 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022749 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6672 %
Double Excitation Contribution (+/-): 0.0709 % / 0.2619 %
||T1||/||T2|| : 17.3051
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 | | 0.973779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013778 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013672 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.1235 % / 0.3909 %
||T1||/||T2|| : 13.9064
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 | | 0.969692 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014345
*******************************************************************************
--------------------------
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 0.4217874408 11.4774201072
2 0.6286782201 17.1072045909
3 0.8680205935 23.6200418727
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.398223422262788
@@ 3 2 -459.191332643012856
@@ 3 3 -458.951990269557484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9820 %
Double Excitation Contribution : 2.0180 %
||T1||/||T2|| : 6.9680
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 | | 0.987186 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028985 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031887 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037988 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046177 |
| 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028582 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.056870 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032508 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5529 %
Double Excitation Contribution : 1.4471 %
||T1||/||T2|| : 8.2525
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 | | 0.977922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028421 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028641 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.040777 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0025 %
Double Excitation Contribution : 1.9975 %
||T1||/||T2|| : 7.0044
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 | | 0.977604 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.035788 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029467 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.039935 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.028871 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028267
*******************************************************************************
--------------------------
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 0.4074408769 11.0870302446
2 0.5753766577 15.6567952994
3 0.8377392886 22.7960456493
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.412569986171718
@@ 3 2 -459.244634205339139
@@ 3 3 -458.982271574507081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3693 %
Double Excitation Contribution (+/-): 0.1771 % / 0.4536 %
||T1||/||T2|| : 12.5524
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 | | 0.989713 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018617 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022749 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025746 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017927 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6672 %
Double Excitation Contribution (+/-): 0.0709 % / 0.2619 %
||T1||/||T2|| : 17.3051
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 | | 0.973779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013672 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013778 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.1235 % / 0.3909 %
||T1||/||T2|| : 13.9064
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 | | 0.969692 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014345
*******************************************************************************
--------------------------
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 0.8485900714 23.0913104695
2 0.8491962304 23.1078048945
3 0.9365123921 25.4837985185
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.971420791692140
@@ 4 2 -458.970814632710130
@@ 4 3 -458.883498470999029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6183 %
Double Excitation Contribution : 1.3817 %
||T1||/||T2|| : 8.4483
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 | | -0.697355 |
| 3 2 | 1 2 | 9 | | 0.697430 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025322 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025322 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025321 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6012 %
Double Excitation Contribution : 1.3988 %
||T1||/||T2|| : 8.3960
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 | | 0.699217 |
| 3 2 | 1 2 | 9 | | 0.699531 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025372 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6659 %
Double Excitation Contribution : 1.3341 %
||T1||/||T2|| : 8.5997
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 | | 0.697837 |
| 3 2 | 2 2 | 10 | | -0.697840 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.026425 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.026425 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.026425 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023101
*******************************************************************************
--------------------------
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 0.8115064194 22.0822129666
2 0.8510001680 23.1568925354
3 0.8948839436 24.3510308122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.008504443705760
@@ 4 2 -458.969010695043721
@@ 4 3 -458.925126919504976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6381 %
Double Excitation Contribution (+/-): 0.0883 % / 0.2736 %
||T1||/||T2|| : 16.5935
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 | | 0.700131 |
| 3 2 | 1 2 | 9 | | 0.700129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002645 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008591 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002645 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003449 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004865 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003449 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007339 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002422 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004865 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008591 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007339 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002422 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003510 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007420 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003411 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006983 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004843 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005440 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012021 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002510 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004208 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006341 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002669 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004786 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007373 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005726 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003719 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003217 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004659 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002588 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005440 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012021 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002511 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004786 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007373 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002588 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003510 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005726 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007420 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004208 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003411 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003719 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006983 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006341 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003217 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004844 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004659 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002670 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005588 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003520 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004169 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004704 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005163 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002452 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008841 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005588 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005162 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005572 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003377 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002451 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002868 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003521 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.010981 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008841 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005572 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007504 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.002868 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008686 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004169 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003377 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009129 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008686 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004704 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003641 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005277 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007161 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002948 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007564 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003249 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002881 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003357 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005214 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005163 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005292 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004213 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003131 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005519 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002827 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004798 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002429 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003229 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003791 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005211 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003229 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003791 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003641 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005277 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007161 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002948 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004213 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003131 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005214 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005163 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005292 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007563 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003249 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005211 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002881 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004798 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002429 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004807 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005519 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002827 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199638
Printed all double excitations greater than 0.002406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5865 %
Double Excitation Contribution (+/-): 0.0870 % / 0.3265 %
||T1||/||T2|| : 15.5197
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 | | 0.701149 |
| 3 2 | 1 2 | 9 | | -0.701148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010251 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003842 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008605 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003842 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003563 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003355 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005398 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003563 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007308 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005398 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008605 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007308 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003640 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007660 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003457 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007216 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004988 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005463 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007216 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004396 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006524 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002723 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006524 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005882 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003894 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003229 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004729 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003229 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005463 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007216 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006524 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003230 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003640 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005882 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007660 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004396 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003457 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003894 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007216 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006524 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003230 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004988 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004729 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002723 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005655 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003886 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005040 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004638 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009162 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.004274 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008108 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.005790 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005655 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005655 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010808 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008109 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006744 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.002581 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005087 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005790 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004497 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004906 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003886 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004188 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003886 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005656 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003886 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009162 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004638 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005040 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006901 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006744 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003404 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004188 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004638 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002837 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004638 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.002581 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007274 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005406 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003742 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005463 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007274 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002972 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010607 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002930 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003564 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005341 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005268 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005406 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003758 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004001 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004946 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005647 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002974 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006570 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003532 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007274 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005406 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003287 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003950 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003287 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003950 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003742 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005463 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007274 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002972 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003758 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004001 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005341 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005268 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005406 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010607 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005304 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002930 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006570 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003532 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004946 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005647 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002974 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.002572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7215 %
Double Excitation Contribution (+/-): 0.0586 % / 0.2199 %
||T1||/||T2|| : 18.9215
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 | | 0.696586 |
| 3 2 | 2 2 | 10 | | 0.696578 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012438 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199721
Printed all double excitations greater than 0.010555
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 : -459.8200108630875889
Iter. 1: Coupled cluster CCSD energy : -459.8315019338000411
Iter. 2: Coupled cluster CCSD energy : -459.8337757283019869
Iter. 3: Coupled cluster CCSD energy : -459.8338470806704095
Iter. 4: Coupled cluster CCSD energy : -459.8338434033888689
Iter. 5: Coupled cluster CCSD energy : -459.8338416183252662
Iter. 6: Coupled cluster CCSD energy : -459.8338423761092031
Iter. 7: Coupled cluster CCSD energy : -459.8338423344367811
Iter. 8: Coupled cluster CCSD energy : -459.8338423318749619
CCSD energy converged to within 0.10D-07 is -459.833842331875
Final 2-norm of the CC vector function: 5.36530509D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8200108631
Total CCSD energy: -459.8338423319
+--------------------------------------------+
! 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 0.6022657363 16.3884843471
2 0.8106135792 22.0579175489
3 0.8441976512 22.9717866369
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.231576595568697
@@ 1 2 -459.023228752693001
@@ 1 3 -458.989644680641788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3237 %
Double Excitation Contribution : 4.6763 %
||T1||/||T2|| : 4.5149
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 | | 0.973007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.084848 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050070 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064081 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050070 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8561 %
Double Excitation Contribution : 4.1439 %
||T1||/||T2|| : 4.8096
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 | | 0.893411 |
| 2 2 | 1 2 | 44 | | 0.210885 |
| 3 3 | 1 2 | 50 | | 0.210885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.073171 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040979 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.040995 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040979 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.040995 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.045800 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044324 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044324 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.045800 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044324 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5717 %
Double Excitation Contribution : 2.4283 %
||T1||/||T2|| : 6.3389
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 | | 0.696418 |
| 3 3 | 1 2 | 50 | | -0.696418 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.032271 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.032271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031166
--------------------------
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 0.5859027078 15.9432236919
2 0.7203385573 19.6014092445
3 0.7680899607 20.9007910292
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.247939624062269
@@ 1 2 -459.113503774554488
@@ 1 3 -459.065752371145663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7403 %
Double Excitation Contribution (+/-): 0.2196 % / 1.0401 %
||T1||/||T2|| : 8.8534
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 | | 0.978519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035372 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.025581 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.031219 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.025581 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2864 %
Double Excitation Contribution (+/-): 0.1027 % / 0.6109 %
||T1||/||T2|| : 11.7953
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 | | 0.901734 |
| 2 2 | 1 2 | 44 | | -0.232525 |
| 3 3 | 1 2 | 50 | | -0.232525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017775 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019323 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020412 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017920 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020412 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5351 %
Double Excitation Contribution (+/-): 0.1103 % / 0.3547 %
||T1||/||T2|| : 14.6317
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 | | 0.315999 |
| 2 2 | 1 2 | 44 | | 0.647619 |
| 3 3 | 1 2 | 50 | | 0.647620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005117 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008080 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004951 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002762 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002847 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003825 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007811 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003172 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002903 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005733 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003271 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004828 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004856 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002845 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003509 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004063 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003115 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005722 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005773 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007105 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006033 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009657 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004981 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005848 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005303 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003908 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003769 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006201 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004648 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005733 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003271 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004828 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004856 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002845 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003509 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004063 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003115 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005722 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005773 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007105 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006033 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009657 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004981 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005848 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005303 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003908 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003769 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006201 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004648 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003779 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012205 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004051 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004051 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006687 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003779 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003182 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008149 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005212 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008696 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003269 |
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002813 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008666 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004636 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012639 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005434 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005047 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006900 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003794 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009581 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004482 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005172 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007560 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004965 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003343 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004063 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012639 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003908 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009581 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003769 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003343 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003159 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003020 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005212 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003943 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003020 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005212 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011075 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003943 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003182 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008149 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005212 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008696 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003269 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004063 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012639 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003908 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009581 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003769 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003343 |
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002813 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008666 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004636 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012639 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005434 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005047 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006900 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003794 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009581 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004482 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005172 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007560 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004965 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003343 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003020 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005212 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003943 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003159 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003020 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005212 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003943 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.002727
*******************************************************************************
--------------------------
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 0.4187721352 11.3953694687
2 0.6251323501 17.0107165615
3 0.8586992989 23.3663965423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.415070196626857
@@ 2 2 -459.208709981744562
@@ 2 3 -458.975143033007669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1459 %
Double Excitation Contribution : 2.8541 %
||T1||/||T2|| : 5.8341
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 | | 0.982905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038534 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.069643 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037672 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.050653 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041589 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.034411 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.034411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5399 %
Double Excitation Contribution : 2.4601 %
||T1||/||T2|| : 6.2968
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 | | 0.973337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040739 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056201 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034258 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033595 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1543 %
Double Excitation Contribution : 3.8457 %
||T1||/||T2|| : 5.0003
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 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057192 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.043139 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.051270 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039221
*******************************************************************************
--------------------------
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 0.4049630816 11.0196060044
2 0.5732129988 15.5979191440
3 0.8301712507 22.5901088617
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.428879250269802
@@ 2 2 -459.260629333094187
@@ 2 3 -459.003671081217362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1846 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6396 %
||T1||/||T2|| : 11.0291
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 | | 0.988828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019432 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030949 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019311 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.025818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4860 %
Double Excitation Contribution (+/-): 0.0726 % / 0.4414 %
||T1||/||T2|| : 13.9123
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 | | 0.973463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018418 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017445 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1392 % / 0.7883 %
||T1||/||T2|| : 10.3347
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 | | 0.969506 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
*******************************************************************************
--------------------------
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 0.4187721352 11.3953694687
2 0.6251323501 17.0107165615
3 0.8586992989 23.3663965423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.415070196626857
@@ 3 2 -459.208709981744562
@@ 3 3 -458.975143033007669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1459 %
Double Excitation Contribution : 2.8541 %
||T1||/||T2|| : 5.8341
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 | | 0.982905 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.034411 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041589 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038534 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.050653 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.069643 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037672 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.034411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5399 %
Double Excitation Contribution : 2.4601 %
||T1||/||T2|| : 6.2968
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 | | 0.973337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033595 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040739 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056201 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034258 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1543 %
Double Excitation Contribution : 3.8457 %
||T1||/||T2|| : 5.0003
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 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.051270 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043270 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057192 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.043139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039221
*******************************************************************************
--------------------------
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 0.4049630816 11.0196060044
2 0.5732129988 15.5979191440
3 0.8301712507 22.5901088617
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.428879250269802
@@ 3 2 -459.260629333094187
@@ 3 3 -459.003671081217419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1846 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6396 %
||T1||/||T2|| : 11.0291
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 | | 0.988828 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019432 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.025818 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030949 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4860 %
Double Excitation Contribution (+/-): 0.0726 % / 0.4414 %
||T1||/||T2|| : 13.9123
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 | | 0.973463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017445 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018418 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1392 % / 0.7883 %
||T1||/||T2|| : 10.3347
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 | | 0.969506 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
*******************************************************************************
--------------------------
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 0.8425149339 22.9259975680
2 0.8441974393 22.9717808686
3 0.9308822285 25.3305939751
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.991327398010014
@@ 4 2 -458.989644892622664
@@ 4 3 -458.902960103331907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2677 %
Double Excitation Contribution : 2.7323 %
||T1||/||T2|| : 5.9665
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 | | -0.693611 |
| 3 2 | 1 2 | 9 | | 0.693611 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.006899 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021036 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.006899 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010924 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010924 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021673 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007951 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021036 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021673 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007951 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015709 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031031 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031031 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010979 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020774 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020774 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014995 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009486 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011048 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031031 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020774 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014995 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015709 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010979 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009486 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031031 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020774 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011048 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030477 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017707 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007931 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025603 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014397 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030477 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030477 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014397 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017707 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007510 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017707 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007931 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007931 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030477 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017707 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007931 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025603 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007510 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025603 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025603 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022200 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018371 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022200 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021888 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011957 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007484 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014213 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006676 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009415 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012602 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018371 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021888 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007503 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006960 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006665 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007776 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014213 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022200 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018371 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022200 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021888 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007503 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009415 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012602 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018371 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021888 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011957 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007484 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007776 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014213 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006960 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006665 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014213 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.006612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2596 %
Double Excitation Contribution : 2.7404 %
||T1||/||T2|| : 5.9575
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 | | 0.695304 |
| 3 2 | 1 2 | 9 | | 0.695304 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023519 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.009792 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019764 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.009792 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.010524 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010524 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019613 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007537 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019764 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.019613 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007537 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014681 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029794 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.017010 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006767 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010345 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.019708 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016510 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.013032 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009628 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009881 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008154 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.017010 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016510 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008154 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.006767 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.013032 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014681 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.010345 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.009628 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029794 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019708 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009881 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029657 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018147 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024682 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026862 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.013875 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.032216 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.025318 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012020 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029657 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.032216 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.020200 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018147 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.025318 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.013565 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008694 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013379 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012020 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008694 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026454 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009572 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.020200 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013379 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009572 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.007985 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024682 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021664 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031242 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010875 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007062 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015272 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008696 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013435 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017545 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019771 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008458 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.006733 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007824 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018637 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007497 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007497 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021664 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019771 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008458 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008696 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013435 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017545 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031242 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010875 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007062 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.007824 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018637 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006733 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.006622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4704 %
Double Excitation Contribution : 2.5296 %
||T1||/||T2|| : 6.2075
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 | | 0.694827 |
| 3 2 | 2 2 | 10 | | -0.694827 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033050 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033050 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033050 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031809
*******************************************************************************
--------------------------
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 0.8078533833 21.9828087985
2 0.8436906577 22.9579906406
3 0.8914014731 24.2562679686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.025988948565669
@@ 4 2 -458.990151674190827
@@ 4 3 -458.942440858819850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3901 %
Double Excitation Contribution (+/-): 0.0942 % / 0.5157 %
||T1||/||T2|| : 12.7656
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 | | 0.699807 |
| 3 2 | 1 2 | 9 | | 0.699807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003250 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009920 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003250 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005321 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004637 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005321 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010060 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003838 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004637 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009920 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010060 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003838 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004564 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009703 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005433 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007664 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005282 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015141 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003508 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003394 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006199 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003926 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007452 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004449 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004456 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010361 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007203 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004626 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003950 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005263 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005282 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015141 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003394 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004456 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010361 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004564 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003508 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007203 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009703 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006199 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005433 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003926 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004626 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007664 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007452 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003950 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006533 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005263 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004449 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006762 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004063 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004721 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005092 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007407 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003325 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015089 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006762 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007407 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009056 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003962 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003325 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003483 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004063 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011581 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015089 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009056 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008703 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003483 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012642 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004721 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003962 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009497 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012642 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005092 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003887 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004378 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011293 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011624 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003840 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003498 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004387 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003860 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004426 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005878 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007073 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009225 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005632 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004588 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006216 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003469 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003463 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006981 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003338 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003381 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003247 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004494 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005462 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003381 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003247 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004494 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003887 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004378 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011293 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005632 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004588 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004426 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005878 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007073 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009225 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011624 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003840 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003498 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005462 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004387 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003463 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006981 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003338 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004808 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006216 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003469 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.003124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.1259 % / 0.7186 %
||T1||/||T2|| : 10.8358
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 | | 0.700915 |
| 3 2 | 1 2 | 9 | | -0.700915 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4437 %
||T1||/||T2|| : 13.9722
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 | | 0.696962 |
| 3 2 | 2 2 | 10 | | 0.696963 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017065 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014278
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 : -459.8338423318749619
Iter. 1: Coupled cluster CC3 energy : -459.8359124768658717
Iter. 2: Coupled cluster CC3 energy : -459.8360399297901040
Iter. 3: Coupled cluster CC3 energy : -459.8360595481572659
Iter. 4: Coupled cluster CC3 energy : -459.8360593865426722
Iter. 5: Coupled cluster CC3 energy : -459.8360594933560037
Iter. 6: Coupled cluster CC3 energy : -459.8360594867280042
CC3 energy converged to within 0.10D-07 is -459.836059486728
Final 2-norm of the CC vector function: 1.09974385D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8338423319
Total CC3 energy: -459.8360594867
+--------------------------------------------+
! 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= 0.844198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6012433516 16.3606638431
2 0.8093738638 22.0241831779
3 0.8419999054 22.9119829304
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.234816135163214
@@ 1 2 -459.026685622906427
@@ 1 3 -458.994059581336614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution : 5.2940 %
||T1||/||T2|| : 4.2296
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 | | 0.969818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5157 %
Double Excitation Contribution : 4.4843 %
||T1||/||T2|| : 4.6152
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 | | 0.890422 |
| 2 2 | 1 2 | 44 | | 0.213968 |
| 3 3 | 1 2 | 50 | | 0.213968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2445 %
Double Excitation Contribution : 2.7555 %
||T1||/||T2|| : 5.9406
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 | | 0.695163 |
| 3 3 | 1 2 | 50 | | -0.695163 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033199
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= 0.842000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601244 16.360672
2 0.809375 22.024213
3 0.842002 22.912033
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 -458.994057753679328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7060 %
Double Excitation Contribution : 5.2940 %
||T1||/||T2|| : 4.2296
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 | | 0.969818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5157 %
Double Excitation Contribution : 4.4843 %
||T1||/||T2|| : 4.6152
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 | | 0.890422 |
| 2 2 | 1 2 | 44 | | 0.213969 |
| 3 3 | 1 2 | 50 | | 0.213969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2445 %
Double Excitation Contribution : 2.7555 %
||T1||/||T2|| : 5.9406
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 | | 0.695163 |
| 3 3 | 1 2 | 50 | | -0.695163 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033199
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= 0.809375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601263 16.361191
2 0.809396 22.024774
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.026663911523542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7129 %
Double Excitation Contribution : 5.2871 %
||T1||/||T2|| : 4.2325
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 | | 0.969854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090199 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054671 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068385 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054671 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5188 %
Double Excitation Contribution : 4.4812 %
||T1||/||T2|| : 4.6169
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 | | 0.890443 |
| 2 2 | 1 2 | 44 | | 0.213959 |
| 3 3 | 1 2 | 50 | | 0.213959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076476 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042624 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042624 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047547 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046017 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046017 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047547 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046017 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042338
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601363 16.363916
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601363 16.363916
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 -459.234696617623058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7564 %
Double Excitation Contribution : 5.2436 %
||T1||/||T2|| : 4.2510
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 | | 0.970076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.089872 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054334 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068103 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054334 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045798
--------------------------
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= 0.768090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5851434338 15.9225627949
2 0.7194050449 19.5760070796
3 0.7667270270 20.8637037148
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.250916052933803
@@ 1 2 -459.116654441819492
@@ 1 3 -459.069332459767679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5829 %
Double Excitation Contribution (+/-): 0.2464 % / 1.1708 %
||T1||/||T2|| : 8.3405
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 | | 0.977582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6517 %
||T1||/||T2|| : 11.4305
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 | | 0.898791 |
| 2 2 | 1 2 | 44 | | -0.238259 |
| 3 3 | 1 2 | 50 | | -0.238258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018343 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5061 %
Double Excitation Contribution (+/-): 0.1153 % / 0.3787 %
||T1||/||T2|| : 14.1937
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 | | 0.319874 |
| 2 2 | 1 2 | 44 | | 0.646816 |
| 3 3 | 1 2 | 50 | | 0.646817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 |
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 |
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.002811
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= 0.766727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585143 15.922540
2 0.719405 19.576015
3 0.766728 20.863719
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 -459.069331901043654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5829 %
Double Excitation Contribution (+/-): 0.2464 % / 1.1708 %
||T1||/||T2|| : 8.3405
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 | | 0.977582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6517 %
||T1||/||T2|| : 11.4305
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 | | 0.898793 |
| 2 2 | 1 2 | 44 | | -0.238256 |
| 3 3 | 1 2 | 50 | | -0.238255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018344 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5061 %
Double Excitation Contribution (+/-): 0.1153 % / 0.3787 %
||T1||/||T2|| : 14.1937
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 | | 0.319871 |
| 2 2 | 1 2 | 44 | | 0.646817 |
| 3 3 | 1 2 | 50 | | 0.646818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 |
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 |
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.002811
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= 0.719405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585160 15.923008
2 0.719429 19.576658
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.116630508583455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5851 %
Double Excitation Contribution (+/-): 0.2459 % / 1.1689 %
||T1||/||T2|| : 8.3473
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 | | 0.977598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037658 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027736 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033261 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027736 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2411 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6512 %
||T1||/||T2|| : 11.4354
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 | | 0.898805 |
| 2 2 | 1 2 | 44 | | -0.238247 |
| 3 3 | 1 2 | 50 | | -0.238247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018335 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020012 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020940 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018570 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020940 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017423
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585213 15.924457
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.250846427971396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5922 %
Double Excitation Contribution (+/-): 0.2448 % / 1.1630 %
||T1||/||T2|| : 8.3687
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 | | 0.977638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037563 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027630 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033175 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027630 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023730
*******************************************************************************
--------------------------
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= 0.858699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177764533 11.3682755854
2 0.6231216265 16.9560019885
3 0.8573633638 23.3300439001
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.418283033399973
@@ 2 2 -459.212937860218801
@@ 2 3 -458.978696122921349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution : 3.1477 %
||T1||/||T2|| : 5.5470
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 | | 0.981398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3939 %
Double Excitation Contribution : 2.6061 %
||T1||/||T2|| : 6.1132
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8069 %
Double Excitation Contribution : 4.1931 %
||T1||/||T2|| : 4.7800
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
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= 0.857363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417777 11.368288
2 0.623123 16.956033
3 0.857364 23.330060
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 -458.978695517033771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution : 3.1477 %
||T1||/||T2|| : 5.5470
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 | | 0.981398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3939 %
Double Excitation Contribution : 2.6061 %
||T1||/||T2|| : 6.1132
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8069 %
Double Excitation Contribution : 4.1931 %
||T1||/||T2|| : 4.7800
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
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= 0.623123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417894 11.371468
2 0.623319 16.961379
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= 0.623319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417894 11.371466
2 0.623319 16.961375
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 -459.212740418906549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8753 %
Double Excitation Contribution : 3.1247 %
||T1||/||T2|| : 5.5680
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 | | 0.981515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041189 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073377 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039382 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054352 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution : 2.5961 %
||T1||/||T2|| : 6.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041752 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058517 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035326 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034050 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032225
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417987 11.373992
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.418072962630674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8924 %
Double Excitation Contribution : 3.1076 %
||T1||/||T2|| : 5.5838
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 | | 0.981602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041043 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073124 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039291 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054099 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035257
*******************************************************************************
--------------------------
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= 0.830171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041098431 10.9963882046
2 0.5716747398 15.5560609876
3 0.8291653228 22.5627361731
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.431949643592475
@@ 2 2 -459.264384746935548
@@ 2 3 -459.006894163899290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
||T1||/||T2|| : 10.4888
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 | | 0.988372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
||T1||/||T2|| : 13.5579
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 | | 0.973522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
||T1||/||T2|| : 9.8565
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 | | 0.968710 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020188
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= 0.829165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404110 10.996385
2 0.571675 15.556077
3 0.829165 22.562737
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 -459.006894135853997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
||T1||/||T2|| : 10.4888
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 | | 0.988372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
||T1||/||T2|| : 13.5579
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 | | 0.973522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
||T1||/||T2|| : 9.8565
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 | | 0.968710 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020188
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= 0.571675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404225 10.999530
2 0.571862 15.561166
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= 0.571862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404225 10.999531
2 0.571862 15.561163
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 -459.264197248955554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1064 %
Double Excitation Contribution (+/-): 0.1934 % / 0.7002 %
||T1||/||T2|| : 10.5312
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 | | 0.988407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020742 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032639 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020846 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4609 %
Double Excitation Contribution (+/-): 0.0752 % / 0.4640 %
||T1||/||T2|| : 13.5827
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 | | 0.973528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019062 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017678 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014685
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404294 11.001409
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.431765120483988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.1925 % / 0.6972 %
||T1||/||T2|| : 10.5543
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 | | 0.988430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020683 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032555 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020767 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
*******************************************************************************
--------------------------
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= 0.858699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177764533 11.3682755854
2 0.6231216265 16.9560019885
3 0.8573633638 23.3300439001
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.418283033399973
@@ 3 2 -459.212937860218801
@@ 3 3 -458.978696122921349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution : 3.1477 %
||T1||/||T2|| : 5.5470
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 | | 0.981398 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3939 %
Double Excitation Contribution : 2.6061 %
||T1||/||T2|| : 6.1132
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8069 %
Double Excitation Contribution : 4.1931 %
||T1||/||T2|| : 4.7800
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
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= 0.857363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417777 11.368288
2 0.623123 16.956033
3 0.857364 23.330060
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 -458.978695517033771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution : 3.1477 %
||T1||/||T2|| : 5.5470
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 | | 0.981398 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3939 %
Double Excitation Contribution : 2.6061 %
||T1||/||T2|| : 6.1132
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 | | 0.972698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8069 %
Double Excitation Contribution : 4.1931 %
||T1||/||T2|| : 4.7800
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
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= 0.623123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417894 11.371468
2 0.623319 16.961379
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= 0.623319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417894 11.371466
2 0.623319 16.961375
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 -459.212740418906549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8753 %
Double Excitation Contribution : 3.1247 %
||T1||/||T2|| : 5.5680
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 | | 0.981515 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044223 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041189 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054352 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073377 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution : 2.5961 %
||T1||/||T2|| : 6.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972746 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034050 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041752 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058517 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035326 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032225
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417987 11.373992
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.418072962630674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8924 %
Double Excitation Contribution : 3.1076 %
||T1||/||T2|| : 5.5838
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 | | 0.981602 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044054 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041043 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054099 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073124 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035257
*******************************************************************************
--------------------------
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= 0.830171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041098431 10.9963882046
2 0.5716747398 15.5560609876
3 0.8291653228 22.5627361731
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.431949643592475
@@ 3 2 -459.264384746935548
@@ 3 3 -459.006894163899290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
||T1||/||T2|| : 10.4888
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 | | 0.988372 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
||T1||/||T2|| : 13.5579
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 | | 0.973522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
||T1||/||T2|| : 9.8565
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 | | 0.968710 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020188
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= 0.829165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404110 10.996385
2 0.571675 15.556077
3 0.829165 22.562737
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 -459.006894135853997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
||T1||/||T2|| : 10.4888
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 | | 0.988372 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
||T1||/||T2|| : 13.5579
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 | | 0.973522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
||T1||/||T2|| : 9.8565
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 | | 0.968710 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020188
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= 0.571675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404225 10.999530
2 0.571862 15.561166
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= 0.571862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404225 10.999531
2 0.571862 15.561163
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 -459.264197248955554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1064 %
Double Excitation Contribution (+/-): 0.1934 % / 0.7002 %
||T1||/||T2|| : 10.5312
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 | | 0.988407 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020742 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027656 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032639 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4609 %
Double Excitation Contribution (+/-): 0.0752 % / 0.4640 %
||T1||/||T2|| : 13.5827
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 | | 0.973528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017678 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019062 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014685
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404294 11.001409
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.431765120483988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.1925 % / 0.6972 %
||T1||/||T2|| : 10.5543
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 | | 0.988430 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020683 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027566 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032555 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
*******************************************************************************
--------------------------
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= 0.930882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8404467150 22.8697184698
2 0.8419186733 22.9097724920
3 0.9289342122 25.2775857551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.995612771731260
@@ 4 2 -458.994140813454806
@@ 4 3 -458.907125274487214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0990 %
Double Excitation Contribution : 2.9010 %
||T1||/||T2|| : 5.7854
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 | | -0.692844 |
| 3 2 | 1 2 | 9 | | 0.692844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.006813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9028 %
Double Excitation Contribution : 3.0972 %
||T1||/||T2|| : 5.5935
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 | | 0.693939 |
| 3 2 | 1 2 | 9 | | 0.693939 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution : 2.6387 %
||T1||/||T2|| : 6.0743
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 | | 0.694140 |
| 3 2 | 2 2 | 10 | | -0.694140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
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= 0.928934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840448 22.869758
2 0.841920 22.909821
3 0.928936 25.277628
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 -458.907123739088547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0990 %
Double Excitation Contribution : 2.9010 %
||T1||/||T2|| : 5.7854
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 | | -0.692844 |
| 3 2 | 1 2 | 9 | | 0.692844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.006813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9028 %
Double Excitation Contribution : 3.0972 %
||T1||/||T2|| : 5.5935
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 | | 0.693939 |
| 3 2 | 1 2 | 9 | | 0.693939 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution : 2.6387 %
||T1||/||T2|| : 6.0743
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 | | 0.694140 |
| 3 2 | 2 2 | 10 | | -0.694140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
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= 0.841920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840516 22.871609
2 0.842002 22.912048
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.994057195260211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1038 %
Double Excitation Contribution : 2.8962 %
||T1||/||T2|| : 5.7903
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 | | -0.692865 |
| 3 2 | 1 2 | 9 | | 0.692865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.006807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9162 %
Double Excitation Contribution : 3.0838 %
||T1||/||T2|| : 5.6060
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 | | 0.693986 |
| 3 2 | 1 2 | 9 | | 0.693986 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042032 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035122
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840517 22.871636
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 -458.995542297495433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1038 %
Double Excitation Contribution : 2.8962 %
||T1||/||T2|| : 5.7903
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 | | -0.692865 |
| 3 2 | 1 2 | 9 | | 0.692865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.006807
*******************************************************************************
--------------------------
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= 0.891401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8057818474 21.9264394403
2 0.8416365201 22.9020947134
3 0.8896534151 24.2087008913
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.030277639281223
@@ 4 2 -458.994422966635511
@@ 4 3 -458.946406071653200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3455 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
||T1||/||T2|| : 12.3199
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 | | 0.699555 |
| 3 2 | 1 2 | 9 | | 0.699555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005182 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005182 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8270 %
||T1||/||T2|| : 10.0436
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 | | 0.700279 |
| 3 2 | 1 2 | 9 | | -0.700279 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4686 %
Double Excitation Contribution (+/-): 0.0690 % / 0.4624 %
||T1||/||T2|| : 13.6816
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 | | 0.696698 |
| 3 2 | 2 2 | 10 | | 0.696698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014579
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= 0.889653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805783 21.926467
2 0.841637 22.902119
3 0.889654 24.208730
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 -458.946405010849105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3455 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
||T1||/||T2|| : 12.3199
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 | | 0.699555 |
| 3 2 | 1 2 | 9 | | 0.699555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.1546 % / 0.8270 %
||T1||/||T2|| : 10.0436
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 | | 0.700279 |
| 3 2 | 1 2 | 9 | | -0.700279 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4686 %
Double Excitation Contribution (+/-): 0.0690 % / 0.4624 %
||T1||/||T2|| : 13.6816
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 | | 0.696698 |
| 3 2 | 2 2 | 10 | | 0.696698 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014579
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= 0.841637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805810 21.927205
2 0.841682 22.903343
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.994377100388192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3455 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
||T1||/||T2|| : 12.3199
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 | | 0.699555 |
| 3 2 | 1 2 | 9 | | 0.699555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0220 %
Double Excitation Contribution (+/-): 0.1538 % / 0.8242 %
||T1||/||T2|| : 10.0622
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 | | 0.700291 |
| 3 2 | 1 2 | 9 | | -0.700291 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.023861 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023587 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.023861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019779
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805851 21.928313
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.030208774273319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3465 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5565 %
||T1||/||T2|| : 12.3302
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 | | 0.699560 |
| 3 2 | 1 2 | 9 | | 0.699560 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003351 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010126 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003351 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005522 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004649 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005522 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010334 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004649 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010126 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010334 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004722 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010049 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005593 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007802 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006702 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005191 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015378 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003613 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003462 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006535 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003997 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007645 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004436 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004376 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010525 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007756 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004828 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004009 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005492 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005191 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015378 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003462 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004376 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010525 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004722 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003613 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007756 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010049 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006535 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005593 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003997 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004828 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007802 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007645 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004009 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006702 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005492 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004436 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006943 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004730 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005180 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009466 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003916 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016096 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006943 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009466 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009574 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004357 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003916 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003595 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004102 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011689 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016096 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009574 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008912 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003595 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013000 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004730 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004357 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009699 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013000 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005180 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003933 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004365 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011556 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012021 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003925 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004028 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004498 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006017 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007306 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009489 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005691 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004805 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004930 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003244 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006544 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003607 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003468 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007193 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003344 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003382 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003369 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004505 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005586 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003382 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003369 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004505 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003933 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004365 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011556 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005691 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004805 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004498 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006017 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007306 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009489 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012021 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003925 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005586 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003468 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007193 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003344 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004930 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003244 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006544 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003607 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003233
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.6668248704
Total MP2 energy: -459.8196584397
Total CC2 energy: -459.8200108631
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6113629 | 16.63603 | 134178.640 | 97.10 |
| ^1A1 | 2 | 0.8208308 | 22.33594 | 180151.544 | 97.88 |
| ^1A1 | 3 | 0.8491963 | 23.10781 | 186377.041 | 98.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5937650 | 16.15717 | 130316.348 | 99.16 |
| ^3A1 | 2 | 0.7256186 | 19.74509 | 159254.868 | 99.60 |
| ^3A1 | 3 | 0.7706224 | 20.96970 | 169132.057 | 99.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 |
| ^1B1 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 |
| ^1B1 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 |
| ^3B1 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 |
| ^3B1 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 |
| ^1B2 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 |
| ^1B2 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 |
| ^3B2 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 |
| ^3B2 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8485901 | 23.09131 | 186243.991 | 98.62 |
| ^1A2 | 2 | 0.8491962 | 23.10780 | 186377.028 | 98.60 |
| ^1A2 | 3 | 0.9365124 | 25.48380 | 205540.710 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8115064 | 22.08221 | 178105.071 | 99.64 |
| ^3A2 | 2 | 0.8510002 | 23.15689 | 186772.946 | 99.59 |
| ^3A2 | 3 | 0.8948839 | 24.35103 | 196404.322 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2086479917
2 ^1A1 -458.9991800240
3 ^1A1 -458.9708145735
1 ^3A1 -459.2262458872
2 ^3A1 -459.0943922861
3 ^3A1 -459.0493885007
1 ^1B1 -459.3982234223
2 ^1B1 -459.1913326430
3 ^1B1 -458.9519902696
1 ^3B1 -459.4125699862
2 ^3B1 -459.2446342053
3 ^3B1 -458.9822715745
1 ^1B2 -459.3982234223
2 ^1B2 -459.1913326430
3 ^1B2 -458.9519902696
1 ^3B2 -459.4125699862
2 ^3B2 -459.2446342053
3 ^3B2 -458.9822715745
1 ^1A2 -458.9714207917
2 ^1A2 -458.9708146327
3 ^1A2 -458.8834984710
1 ^3A2 -459.0085044437
2 ^3A2 -458.9690106950
3 ^3A2 -458.9251269195
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8200108631
Total CCSD energy: -459.8338423319
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6022657 | 16.38848 | 132182.049 | 95.32 |
| ^1A1 | 2 | 0.8106136 | 22.05792 | 177909.115 | 95.86 |
| ^1A1 | 3 | 0.8441977 | 22.97179 | 185279.967 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5859027 | 15.94322 | 128590.780 | 98.74 |
| ^3A1 | 2 | 0.7203386 | 19.60141 | 158096.038 | 99.29 |
| ^3A1 | 3 | 0.7680900 | 20.90079 | 168576.259 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 |
| ^1B1 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 |
| ^1B1 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 |
| ^3B1 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 |
| ^3B1 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 |
| ^1B2 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 |
| ^1B2 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 |
| ^3B2 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 |
| ^3B2 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8425149 | 22.92600 | 184910.653 | 97.27 |
| ^1A2 | 2 | 0.8441974 | 22.97178 | 185279.920 | 97.26 |
| ^1A2 | 3 | 0.9308822 | 25.33059 | 204305.032 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8078534 | 21.98281 | 177303.322 | 99.39 |
| ^3A2 | 2 | 0.8436907 | 22.95799 | 185168.694 | 99.16 |
| ^3A2 | 3 | 0.8914015 | 24.25627 | 195640.008 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2315765956
2 ^1A1 -459.0232287527
3 ^1A1 -458.9896446806
1 ^3A1 -459.2479396241
2 ^3A1 -459.1135037746
3 ^3A1 -459.0657523711
1 ^1B1 -459.4150701966
2 ^1B1 -459.2087099817
3 ^1B1 -458.9751430330
1 ^3B1 -459.4288792503
2 ^3B1 -459.2606293331
3 ^3B1 -459.0036710812
1 ^1B2 -459.4150701966
2 ^1B2 -459.2087099817
3 ^1B2 -458.9751430330
1 ^3B2 -459.4288792503
2 ^3B2 -459.2606293331
3 ^3B2 -459.0036710812
1 ^1A2 -458.9913273980
2 ^1A2 -458.9896448926
3 ^1A2 -458.9029601033
1 ^3A2 -459.0259889486
2 ^3A2 -458.9901516742
3 ^3A2 -458.9424408588
Total SCF energy: -459.6668248704
Total RSTAR energy: -459.8338423319
Total CC3 energy: -459.8360594867
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6013629 | 16.36392 | 131983.893 | 94.76 |
| ^1A1 | 2 | 0.8093956 | 22.02477 | 177641.794 | 95.52 |
| ^1A1 | 3 | 0.8420017 | 22.91203 | 184798.018 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5852131 | 15.92446 | 128439.419 | 98.59 |
| ^3A1 | 2 | 0.7194290 | 19.57666 | 157896.408 | 99.24 |
| ^3A1 | 3 | 0.7667276 | 20.86372 | 168277.253 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 |
| ^1B1 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 |
| ^1B1 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 |
| ^3B1 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 |
| ^3B1 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 |
| ^1B2 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 |
| ^1B2 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 |
| ^3B2 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 |
| ^3B2 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8405172 | 22.87164 | 184472.199 | 97.10 |
| ^1A2 | 2 | 0.8420023 | 22.91205 | 184798.141 | 96.92 |
| ^1A2 | 3 | 0.9289357 | 25.27763 | 203877.829 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8058507 | 21.92831 | 176863.786 | 99.35 |
| ^3A2 | 2 | 0.8416824 | 22.90334 | 184727.930 | 99.02 |
| ^3A2 | 3 | 0.8896545 | 24.20873 | 195256.586 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.2346966176
2 ^1A1 -459.0266639115
3 ^1A1 -458.9940577537
1 ^3A1 -459.2508464280
2 ^3A1 -459.1166305086
3 ^3A1 -459.0693319010
1 ^1B1 -459.4180729626
2 ^1B1 -459.2127404189
3 ^1B1 -458.9786955170
1 ^3B1 -459.4317651205
2 ^3B1 -459.2641972490
3 ^3B1 -459.0068941359
1 ^1B2 -459.4180729626
2 ^1B2 -459.2127404189
3 ^1B2 -458.9786955170
1 ^3B2 -459.4317651205
2 ^3B2 -459.2641972490
3 ^3B2 -459.0068941359
1 ^1A2 -458.9955422975
2 ^1A2 -458.9940571953
3 ^1A2 -458.9071237391
1 ^3A2 -459.0302087743
2 ^3A2 -458.9943771004
3 ^3A2 -458.9464050108
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 286.442 85.817
Date and time (Linux) : Thu Jan 16 08:15:52 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 47 seconds
Total wall time used in DALTON: 1 minute 26 seconds
Date and time (Linux) : Thu Jan 16 08:15:52 2020
Host name : nazare094.cluster
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