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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 08:24:59 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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 1.400
*******************************************************************
*********** 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 0.03921860 Isotope 1
1 : 0.00000000 0.00000000 -1.36078140 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 -1.3607813984
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.537655 0.000000 1.000000 0.000000
IC 0.537655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 939968.73 MHz ( 31.353982 cm-1)
@ Nuclear repulsion energy : 12.142857142857 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 -0.69406517 -1.76413759 -5.88452958
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: 0.06 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
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
-0.246759 -0.222224 -0.033630 -0.010608
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 08:24:59 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
-Implicit frozen core calculation
-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 -459.207691713 2.15D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.999396
@ MULPOP H 0.18; Cl -0.18;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.481659762 3.85D-01 -2.74D-01 5 2 2 0
Virial theorem: -V/T = 1.993673
@ MULPOP H -0.48; Cl 0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.494850153 1.03D-01 -1.32D-02 5 2 2 0
Virial theorem: -V/T = 1.994637
@ MULPOP H -0.48; Cl 0.48;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.495999143 1.75D-02 -1.15D-03 5 2 2 0
Virial theorem: -V/T = 1.994483
@ MULPOP H -0.48; Cl 0.48;
-----------------------------------------------------------------------------
@ 5 -459.496042076 1.90D-03 -4.29D-05 5 2 2 0
Virial theorem: -V/T = 1.994466
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 6 -459.496042528 3.16D-04 -4.51D-07 5 2 2 0
Virial theorem: -V/T = 1.994472
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 7 -459.496042538 6.89D-05 -9.88D-09 5 2 2 0
Virial theorem: -V/T = 1.994471
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 8 -459.496042538 1.42D-05 -5.80D-10 5 2 2 0
Virial theorem: -V/T = 1.994471
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 9 -459.496042538 5.77D-07 -2.79D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.496042538121 5.77D-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 -104.81653495 -10.58410541 -8.06492262 -1.28645958 -0.70210137
0.21395620 0.49222299 0.77950341 0.96753947 1.14091729
1.86065425 3.36816103 5.03302749
2 B1 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
3 B2 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
4 A2 0.96753947
E(LUMO) : 0.21395620 au (symmetry 1)
- E(HOMO) : -0.49019639 au (symmetry 3)
------------------------------------------
gap : 0.70415260 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: -459.496042538121
@ Nuclear repulsion: 12.142857142857
@ Electronic energy: -471.638899680978
@ Final gradient norm: 0.000000576695
Date and time (Linux) : Thu Jan 16 08:24:59 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 0.0003 0.0150 0.0299 -0.9435 -0.8071 -0.1736 -1.2448
2 H :s -0.0001 -0.0045 -0.0157 0.4338 0.3722 2.7840 -0.2555
3 H :pz 0.0001 0.0043 0.0073 -0.1203 -0.0699 -0.0083 0.1357
4 Cl :s -1.0000 -0.0006 -0.0013 0.0205 0.0113 0.0389 -0.0307
5 Cl :s -0.0002 0.9980 -0.0246 0.1470 0.0817 0.2297 -0.1965
6 Cl :s -0.0008 0.0060 -0.0081 -0.6221 0.5665 0.0670 -0.2092
7 Cl :s -0.0003 -0.0011 0.0041 0.1202 0.1909 -2.3007 1.4519
8 Cl :pz 0.0001 -0.0153 -0.9965 -0.0833 -0.0591 -0.0128 0.0637
9 Cl :pz 0.0001 0.0036 0.0089 0.1075 0.6896 0.0974 0.4484
10 Cl :pz 0.0000 0.0008 -0.0013 -0.0933 -0.1282 0.7471 -1.6975
11 Cl :dxx 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
12 Cl :dyy 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
13 Cl :dzz 0.0002 -0.0035 -0.0015 -0.0065 -0.0268 0.0307 -0.1861
Orbital 8 9 10 11 12 13
1 H :s -0.2569 0.0000 -0.3393 1.3591 -0.1441 10.9724
2 H :s -0.3380 -0.0000 -2.5215 -0.3197 -1.3953 -5.6521
3 H :pz 0.0340 0.0000 -0.2782 -1.2131 -0.1982 2.7371
4 Cl :s -0.1144 -0.0000 -0.2018 0.1698 -0.0405 -0.5377
5 Cl :s -0.7322 -0.0000 -1.3259 1.1332 0.3956 -3.6184
6 Cl :s -1.6481 -0.0000 -3.0726 2.1162 3.3040 -7.0667
7 Cl :s 2.8859 0.0000 6.5916 -2.6458 2.3783 3.5833
8 Cl :pz -0.1273 0.0000 0.0300 -0.1620 -0.0124 1.4593
9 Cl :pz -1.2960 -0.0000 0.6256 -0.0592 0.1004 6.1536
10 Cl :pz 1.0950 -0.0000 -1.8326 0.8189 -0.7227 -2.7353
11 Cl :dxx -0.0157 -0.5000 -0.3374 0.2281 -1.1866 0.3184
12 Cl :dyy -0.0157 0.5000 -0.3374 0.2281 -1.1866 0.3184
13 Cl :dzz -0.3997 -0.0000 0.0334 -0.5610 -1.1297 -1.1714
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0005 -0.0389 0.1688 -0.2095 1.6977
2 Cl :px -1.0000 0.0041 0.1609 0.0771 -0.2545
3 Cl :px 0.0012 -0.9737 1.6122 0.6254 -1.2980
4 Cl :px 0.0004 -0.0061 -1.9665 -0.5429 0.4858
5 Cl :dxz 0.0007 0.0220 -0.1263 0.8323 1.1896
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0005 -0.0389 0.1688 -0.2095 1.6977
2 Cl :py -1.0000 0.0041 0.1609 0.0771 -0.2545
3 Cl :py 0.0012 -0.9737 1.6122 0.6254 -1.2980
4 Cl :py 0.0004 -0.0061 -1.9665 -0.5429 0.4858
5 Cl :dyz 0.0007 0.0220 -0.1263 0.8323 1.1896
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 08:24:59 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8165
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5841
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0649
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0377
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0377
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -459.6393818582771473
Iter. 1: Coupled cluster CC2 energy : -459.6393798112100058
Iter. 2: Coupled cluster CC2 energy : -459.6396623375304102
Iter. 3: Coupled cluster CC2 energy : -459.6396790020631897
Iter. 4: Coupled cluster CC2 energy : -459.6396772198927465
Iter. 5: Coupled cluster CC2 energy : -459.6396772659496719
Iter. 6: Coupled cluster CC2 energy : -459.6396772679321430
CC2 energy converged to within 0.10D-07 is -459.639677267932
Final 2-norm of the CC vector function: 2.10432619D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total MP2 energy: -459.6393818583
Total CC2 energy: -459.6396772679
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6160680776 16.7640651603
2 0.8239664656 22.4212680717
3 0.8478015341 23.0698532786
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.023609190285470
@@ 1 2 -458.815710802328681
@@ 1 3 -458.791875733818017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0610 %
Double Excitation Contribution : 2.9390 %
||T1||/||T2|| : 5.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068743 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.034782 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.047439 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.051472 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.034782 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.047439 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.051472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197039
Printed all double excitations greater than 0.034287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8747 %
Double Excitation Contribution : 2.1253 %
||T1||/||T2|| : 6.7862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.899199 |
| 2 2 | 1 1 | 17 | | 0.230634 |
| 3 3 | 1 1 | 20 | | 0.230637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.052450 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.033779 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.033779 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030818 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution : 1.2308 %
||T1||/||T2|| : 8.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.700061 |
| 3 3 | 1 1 | 20 | | -0.700062 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025065 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6007674573 16.3477141003
2 0.7302027971 19.8698288639
3 0.7738345014 21.0571079333
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.038909810672067
@@ 1 2 -458.909474470801001
@@ 1 3 -458.865842766503874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1401 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6458 %
||T1||/||T2|| : 10.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.029435 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020004 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.023330 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024879 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020004 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.023330 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6317 %
Double Excitation Contribution (+/-): 0.0842 % / 0.2841 %
||T1||/||T2|| : 16.4476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.848725 |
| 2 2 | 1 1 | 17 | | -0.325962 |
| 3 3 | 1 1 | 20 | | -0.325959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012673 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.014870 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.014870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6704 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2384 %
||T1||/||T2|| : 17.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.448031 |
| 1 1 | 3 2 | 11 | | 0.213465 |
| 2 2 | 1 1 | 17 | | 0.606508 |
| 3 3 | 1 1 | 20 | | 0.606510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002626 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004214 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007349 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005077 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.002921 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002533 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.002694 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002353 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002568 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003678 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006618 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.002984 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003421 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004498 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002559 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006292 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006229 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002298 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002692 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003814 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.002427 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002899 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005318 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003695 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004495 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.006797 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004565 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008532 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002995 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003483 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.004833 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004003 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004458 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003075 |
| 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002362 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005681 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004597 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003443 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004498 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002559 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006292 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006229 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002298 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002692 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003814 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.002427 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002899 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005318 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003695 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004495 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.006797 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004565 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008532 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002995 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003483 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.004833 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004003 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004458 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003075 |
| 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002362 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005681 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004597 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003443 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.002590 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008578 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002938 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002938 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005576 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.002590 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002614 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003125 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006484 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003271 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007069 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.006143 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003115 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.009587 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003754 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003747 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.004881 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002732 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.007610 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002638 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.003982 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.006484 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003892 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003508 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003814 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.009587 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004458 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.007610 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003075 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003508 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.002768 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003268 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005059 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003362 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003268 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005059 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.008683 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003362 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002614 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003126 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006485 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003271 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007070 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003814 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.009587 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004458 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.007610 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003075 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003508 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.006143 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003116 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.009587 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003754 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003747 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.004881 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002732 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.007610 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002638 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.003982 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.006483 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003892 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003508 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003268 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005058 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003362 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.002765 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003268 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005058 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003362 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.002297
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256515682 11.5825683625
2 0.6352769379 17.2867648374
3 0.8765596897 23.8524024987
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.214025699709566
@@ 2 2 -459.004400330015301
@@ 2 3 -458.763117578258516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution : 1.9890 %
||T1||/||T2|| : 7.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.987737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.046900 |
| 2 1 1 1 | 3 3 1 2 | 3 11 | 153 | -0.028470 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.028556 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.030037 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036277 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.058655 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032353 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.028556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution : 1.4250 %
||T1||/||T2|| : 8.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.978320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.038768 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028876 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028038 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.028078 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.024272 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution : 1.9637 %
||T1||/||T2|| : 7.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.976134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.037623 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028377 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.034049 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.034202 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115749110 11.1995230333
2 0.5816013693 15.8261783175
3 0.8449884175 22.9933044811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.228102356973523
@@ 2 2 -459.058075898616153
@@ 2 3 -458.794688850447812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.1727 % / 0.4459 %
||T1||/||T2|| : 12.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.991439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019428 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023173 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018060 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017837 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6768 %
Double Excitation Contribution (+/-): 0.0678 % / 0.2554 %
||T1||/||T2|| : 17.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.014489 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013473 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.011572 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.1196 % / 0.3850 %
||T1||/||T2|| : 14.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.966585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256515682 11.5825683625
2 0.6352769379 17.2867648374
3 0.8765596897 23.8524024987
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.214025699709566
@@ 3 2 -459.004400330015301
@@ 3 3 -458.763117578258516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution : 1.9890 %
||T1||/||T2|| : 7.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.987737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.030037 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046900 |
| 4 1 2 1 | 1 4 1 2 | 7 12 | 172 | -0.028470 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.028556 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036277 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.058655 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032353 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.028556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution : 1.4250 %
||T1||/||T2|| : 8.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.978320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.028078 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028876 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.024272 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028038 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.038768 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution : 1.9637 %
||T1||/||T2|| : 7.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.976134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028377 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.037623 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.034049 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.034202 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115749110 11.1995230333
2 0.5816013693 15.8261783175
3 0.8449884175 22.9933044811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.228102356973523
@@ 3 2 -459.058075898616153
@@ 3 3 -458.794688850447812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.1727 % / 0.4459 %
||T1||/||T2|| : 12.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.991439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023173 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017837 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025700 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018060 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6768 %
Double Excitation Contribution (+/-): 0.0678 % / 0.2554 %
||T1||/||T2|| : 17.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.014489 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.011572 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013473 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.1196 % / 0.3850 %
||T1||/||T2|| : 14.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.966585 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8471929217 23.0532920936
2 0.8478014045 23.0698497522
3 0.9421270011 25.6365798003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.792484346184779
@@ 4 2 -458.791875863409416
@@ 4 3 -458.697550266876419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution : 1.3639 %
||T1||/||T2|| : 8.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.697647 |
| 3 2 | 1 1 | 3 | | -0.697639 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025005 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.025005 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.025005 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6133 %
Double Excitation Contribution : 1.3867 %
||T1||/||T2|| : 8.4330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699435 |
| 3 2 | 1 1 | 3 | | 0.699583 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025046 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution : 1.3294 %
||T1||/||T2|| : 8.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698064 |
| 3 2 | 2 1 | 4 | | -0.698056 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.026017 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.026017 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.026016 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.026017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8100211705 22.0417972899
2 0.8495488024 23.1173988682
3 0.8999285072 24.4883003712
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.829656097387556
@@ 4 2 -458.790128465495286
@@ 4 3 -458.739748760720772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6440 %
Double Excitation Contribution (+/-): 0.0864 % / 0.2697 %
||T1||/||T2|| : 16.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700143 |
| 3 2 | 1 1 | 3 | | 0.700142 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002769 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008371 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002769 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003252 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004818 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003252 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.007642 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004818 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008371 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007642 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003146 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005611 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007168 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.003757 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006858 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004859 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005325 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011874 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.002532 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004250 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.002799 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006540 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002529 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004939 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.007555 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003448 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003165 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004539 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (+) 75 | -0.002555 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005325 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011874 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.002532 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004939 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.007555 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (+) 95 | -0.002555 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003146 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005611 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007168 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004250 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003757 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.002799 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003448 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006858 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006540 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003165 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004859 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004538 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002529 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005703 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005153 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.002618 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011262 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008701 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003279 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004126 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004588 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005155 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.002618 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008701 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005702 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.005803 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003218 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003279 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.005803 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007064 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.008552 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004126 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003218 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008887 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.008552 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004588 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002853 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003242 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003662 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005243 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007039 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005381 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005057 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005408 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003460 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.007653 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002870 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004596 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005630 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002608 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003255 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002853 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003590 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003662 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005243 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007039 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.002793 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005381 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005057 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005408 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003248 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004281 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005127 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004682 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003460 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003590 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.002793 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004281 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003241 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.007653 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005127 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003248 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004596 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002870 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005629 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002608 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004682 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.002387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5914 %
Double Excitation Contribution (+/-): 0.0852 % / 0.3234 %
||T1||/||T2|| : 15.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701296 |
| 3 2 | 1 1 | 3 | | -0.701296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010311 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003967 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008377 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003967 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003381 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003538 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005365 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003381 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007636 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005365 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008377 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007636 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003262 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005775 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007402 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.003813 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007087 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.005004 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005425 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007087 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004439 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.002865 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006725 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002578 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006725 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003623 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003171 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004614 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003171 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005425 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007087 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006725 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003171 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003262 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005776 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007402 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004439 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003813 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.002865 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003623 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007087 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006725 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003171 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.005004 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004614 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002578 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005808 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.005888 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010795 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007694 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005438 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006084 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005808 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003668 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004982 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004516 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.009061 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007693 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006084 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005808 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005808 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006403 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004395 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004607 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003668 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004311 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003668 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003668 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009061 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004516 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004982 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006579 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006403 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003712 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004311 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004516 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.002973 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004516 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007151 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005526 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002877 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004158 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003768 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005425 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007151 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005507 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005154 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005526 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007151 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003529 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010725 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002913 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004730 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005753 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.002747 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003454 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003336 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002877 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005526 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003746 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003768 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005425 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007151 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.002867 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005507 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005154 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005526 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003008 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003831 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005220 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.002753 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006440 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003529 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003746 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.002867 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003831 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004159 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010725 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005220 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003008 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004730 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.002753 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002913 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005753 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002747 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006440 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003454 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.002557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7256 %
Double Excitation Contribution (+/-): 0.0568 % / 0.2177 %
||T1||/||T2|| : 19.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696331 |
| 3 2 | 2 1 | 4 | | 0.696320 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012235 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199725
Printed all double excitations greater than 0.010477
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.6396772679321430
Iter. 1: Coupled cluster CCSD energy : -459.6520254946471482
Iter. 2: Coupled cluster CCSD energy : -459.6542891831986708
Iter. 3: Coupled cluster CCSD energy : -459.6543766092073611
Iter. 4: Coupled cluster CCSD energy : -459.6543682085100500
Iter. 5: Coupled cluster CCSD energy : -459.6543676842431978
Iter. 6: Coupled cluster CCSD energy : -459.6543682555155215
Iter. 7: Coupled cluster CCSD energy : -459.6543682111347380
Iter. 8: Coupled cluster CCSD energy : -459.6543682107536029
CCSD energy converged to within 0.10D-07 is -459.654368210754
Final 2-norm of the CC vector function: 4.32057729D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6396772679
Total CCSD energy: -459.6543682108
+--------------------------------------------+
! 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: 551
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 0.6061384696 16.4938667816
2 0.8133865961 22.1333751764
3 0.8429747873 22.9385108164
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.048229741120224
@@ 1 2 -458.840981614701718
@@ 1 3 -458.811393423456877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1801 %
Double Excitation Contribution : 4.8199 %
||T1||/||T2|| : 4.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.086265 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.051080 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.067203 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.051080 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.067203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7912 %
Double Excitation Contribution : 4.2088 %
||T1||/||T2|| : 4.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.891141 |
| 2 2 | 1 1 | 17 | | 0.226263 |
| 3 3 | 1 1 | 20 | | 0.226263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076819 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041826 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041826 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046908 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045188 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045188 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046908 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045188 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5896 %
Double Excitation Contribution : 2.4104 %
||T1||/||T2|| : 6.3629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.696546 |
| 3 3 | 1 1 | 20 | | -0.696546 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007479 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.007053 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.009838 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.006236 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.013016 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007479 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.007053 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.009838 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.006236 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.013016 |
| 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | -0.025919 |
| 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | -0.016839 |
| 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | 0.016813 |
| 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | 0.025919 |
| 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | 0.016839 |
| 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | -0.016813 |
| 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | -0.011874 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | 0.010161 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | 0.019273 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | 0.010038 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | -0.020598 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | -0.007299 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014572 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016815 |
| 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007134 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.011267 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017091 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012671 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.006593 |
| 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.008949 |
| 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.008056 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009722 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029505 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020239 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.010824 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.030115 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.026643 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.029043 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.018648 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.018981 |
| 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | -0.013707 |
| 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | 0.013325 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | 0.024340 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.012519 |
| 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | -0.008215 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | -0.009376 |
| 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | -0.013128 |
| 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | 0.011874 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | -0.010161 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | -0.019273 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | -0.010038 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | 0.020598 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | 0.007299 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029505 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020239 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014572 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016815 |
| 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007134 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.011267 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017091 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012671 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.006593 |
| 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.008949 |
| 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.008056 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009722 |
| 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | 0.013128 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.012519 |
| 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | 0.008215 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | 0.009376 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.010824 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.030115 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.026643 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.029043 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.018648 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.018981 |
| 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | 0.013707 |
| 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | -0.013325 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | 0.024340 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021331 |
| 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.017980 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021331 |
| 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.017980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197575
Printed all double excitations greater than 0.006210
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.5921068248 16.1120463035
2 0.7253544921 19.7378997734
3 0.7707376611 20.9728386204
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.062261385932629
@@ 1 2 -458.929013718636043
@@ 1 3 -458.883630549687666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6916 %
Double Excitation Contribution (+/-): 0.2217 % / 1.0867 %
||T1||/||T2|| : 8.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.981178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037199 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026366 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033094 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026366 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1028 % / 0.5713 %
||T1||/||T2|| : 12.1389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.871452 |
| 2 2 | 1 1 | 17 | | -0.294144 |
| 3 3 | 1 1 | 20 | | -0.294143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019066 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019332 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017577 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019332 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017577 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016643 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016643 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016643 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4719 %
Double Excitation Contribution (+/-): 0.1110 % / 0.4171 %
||T1||/||T2|| : 13.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.403087 |
| 2 2 | 1 1 | 17 | | 0.623944 |
| 3 3 | 1 1 | 20 | | 0.623945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005343 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003244 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009219 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006597 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003006 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002956 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003434 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010014 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003004 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003200 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005534 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003258 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005810 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006368 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003357 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003951 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003040 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003100 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005619 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005396 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.008700 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006086 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.011406 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002921 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004300 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006549 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005954 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004359 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003750 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006220 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004597 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003221 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005534 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003258 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005810 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006368 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003357 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003951 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003040 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003100 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005619 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005396 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.008700 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006086 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.011406 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002921 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004300 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006549 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005954 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004359 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003750 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006220 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004597 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003221 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003647 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011861 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004022 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004022 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006329 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003647 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003221 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007612 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004994 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009326 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003098 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008335 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004908 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012204 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005323 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005571 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007529 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004810 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010285 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.002921 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004346 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005950 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010066 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005214 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003962 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003951 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012204 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004359 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010285 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003750 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003962 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003910 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004085 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007542 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004006 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004085 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007542 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010815 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004006 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003221 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007612 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004994 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009326 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003098 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003951 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012204 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004359 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010285 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003750 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003962 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008335 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004908 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012204 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005323 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005571 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007529 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004810 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010285 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.002921 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004346 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005950 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010066 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005214 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003962 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004085 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007542 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004006 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003910 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004085 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007542 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004006 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002907
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4224568669 11.4956361186
2 0.6317640772 17.1911750352
3 0.8673225360 23.6010467616
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.231911343808292
@@ 2 2 -459.022604133535083
@@ 2 3 -458.787045674733463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1484 %
Double Excitation Contribution : 2.8516 %
||T1||/||T2|| : 5.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.983313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.051933 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.033933 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038969 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036500 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.072515 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037839 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.033933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5417 %
Double Excitation Contribution : 2.4583 %
||T1||/||T2|| : 6.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053570 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041512 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033186 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041107 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1834 %
Double Excitation Contribution : 3.8166 %
||T1||/||T2|| : 5.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.967528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054820 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.051028 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.049078 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039072
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4089647503 11.1284969490
2 0.5795381457 15.7700351472
3 0.8374173386 22.7872849445
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.245403460444322
@@ 2 2 -459.074830065046001
@@ 2 3 -458.816950872160703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.1733 % / 0.6367 %
||T1||/||T2|| : 11.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019273 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026627 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018498 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4920 %
Double Excitation Contribution (+/-): 0.0707 % / 0.4373 %
||T1||/||T2|| : 13.9944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019524 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017191 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014601 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014472 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0779 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7855 %
||T1||/||T2|| : 10.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.966520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030777 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.021271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019205
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4224568669 11.4956361186
2 0.6317640772 17.1911750352
3 0.8673225360 23.6010467616
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.231911343808292
@@ 3 2 -459.022604133535083
@@ 3 3 -458.787045674733520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1484 %
Double Excitation Contribution : 2.8516 %
||T1||/||T2|| : 5.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.983313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038969 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.051933 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.033933 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036500 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.072515 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037839 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.033933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5417 %
Double Excitation Contribution : 2.4583 %
||T1||/||T2|| : 6.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041107 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041512 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033186 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053570 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1834 %
Double Excitation Contribution : 3.8166 %
||T1||/||T2|| : 5.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.967528 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054820 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.051028 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.049078 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039072
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.4089647503 11.1284969490
2 0.5795381457 15.7700351472
3 0.8374173386 22.7872849445
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.245403460444322
@@ 3 2 -459.074830065046001
@@ 3 3 -458.816950872160703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.1733 % / 0.6367 %
||T1||/||T2|| : 11.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026627 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018498 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031133 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4920 %
Double Excitation Contribution (+/-): 0.0707 % / 0.4373 %
||T1||/||T2|| : 13.9944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019524 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014472 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014601 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017191 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0779 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7855 %
||T1||/||T2|| : 10.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.966520 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030777 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.021271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8413495352 22.8942854569
2 0.8429746832 22.9385079833
3 0.9364783148 25.4828712297
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.813018675564535
@@ 4 2 -458.811393527574694
@@ 4 3 -458.717889895904364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2899 %
Double Excitation Contribution : 2.7101 %
||T1||/||T2|| : 5.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693834 |
| 3 2 | 1 1 | 3 | | -0.693836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007233 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020492 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007232 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010388 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010388 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022657 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007678 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020492 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022657 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007678 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014617 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015464 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007071 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030656 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030656 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011819 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021300 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021300 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007138 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008722 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010852 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030656 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021300 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014617 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015464 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011819 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007138 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007071 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008722 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030656 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021300 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010852 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029894 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014440 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029893 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018291 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025177 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014440 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029893 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029893 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018291 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007184 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018291 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018291 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025177 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007184 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025177 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025177 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021793 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018807 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007778 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021793 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012119 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018807 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021793 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022232 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007425 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006969 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006602 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013980 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018807 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021793 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010521 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012119 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018807 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012072 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022232 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008069 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013980 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010521 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022232 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007778 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022232 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012072 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006969 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008069 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007425 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006602 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013980 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.006585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2636 %
Double Excitation Contribution : 2.7364 %
||T1||/||T2|| : 5.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695384 |
| 3 2 | 1 1 | 3 | | 0.695379 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023708 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010144 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019240 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.010144 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010021 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010021 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020563 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007286 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019241 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.020563 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007286 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007123 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.012649 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014547 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029456 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.016787 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.011248 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020205 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.017062 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.008934 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009706 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.008043 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.016787 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.017062 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.008043 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007123 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.012649 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014548 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011248 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008934 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029456 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020205 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009706 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.028996 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.021619 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.030063 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.026601 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012498 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018617 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024300 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026605 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.030063 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.026601 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012498 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.028997 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.018949 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018617 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.012348 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.008201 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013685 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.008201 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.026212 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009361 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.018949 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013685 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009361 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008271 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024300 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008884 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021295 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012994 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017950 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007467 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.031736 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007041 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015052 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021295 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.009822 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012994 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017950 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011022 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.020014 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008297 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018518 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007467 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009822 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.020014 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008884 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.031737 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011022 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008297 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007041 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018518 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4431 %
Double Excitation Contribution : 2.5569 %
||T1||/||T2|| : 6.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694898 |
| 3 2 | 2 1 | 4 | | -0.694898 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032586 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032586 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032586 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8065920072 21.9484850098
2 0.8424554601 22.9243792044
3 0.8965376718 24.3960310455
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.847776203508431
@@ 4 2 -458.811912750661065
@@ 4 3 -458.757830538974929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3958 %
Double Excitation Contribution (+/-): 0.0931 % / 0.5112 %
||T1||/||T2|| : 12.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699828 |
| 3 2 | 1 1 | 3 | | 0.699828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003398 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009692 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003398 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005049 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004614 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005049 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010527 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003706 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004614 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009692 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010527 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003706 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004000 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003412 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006938 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009281 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005822 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007581 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006520 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005178 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014970 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003426 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006313 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004578 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007719 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004221 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004600 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010632 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004324 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003916 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005128 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005178 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014970 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003426 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004600 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010632 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004000 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003412 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006938 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009281 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006313 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005822 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004577 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004324 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007581 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007719 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003916 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006520 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005128 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004221 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006964 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007407 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003599 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012089 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014720 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003816 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004698 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004975 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007407 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003599 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014720 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006964 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009306 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003785 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003816 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009306 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008246 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012415 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004698 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003785 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009266 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012415 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004975 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004750 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003920 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004410 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011081 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006029 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006878 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009429 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003628 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003182 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011797 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004375 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004615 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006424 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003777 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003157 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004290 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003920 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004410 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011081 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005015 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006029 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006878 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009429 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003822 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003609 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005706 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005404 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003686 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006856 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003628 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003182 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004290 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005015 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005706 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004750 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011797 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005404 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003822 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003609 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004615 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003686 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004375 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006424 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006856 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003777 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1558 %
Double Excitation Contribution (+/-): 0.1239 % / 0.7203 %
||T1||/||T2|| : 10.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700988 |
| 3 2 | 1 1 | 3 | | -0.700988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.012446 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005242 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010304 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.005242 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005331 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005614 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.005331 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011115 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003800 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005614 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010304 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011115 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003800 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003934 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007216 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.010573 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006335 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.008852 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006941 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004994 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008852 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.007574 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005109 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008870 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.004499 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.008870 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004861 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005491 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004994 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008852 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.008870 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003934 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007216 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010573 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.007574 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006335 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005109 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.008852 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008870 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006941 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005491 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004499 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007764 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.014318 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.018353 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.016773 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.007615 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.015106 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.007764 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.004778 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005045 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.005759 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.012883 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.016773 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.015106 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007764 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007764 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.010241 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.005669 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.007018 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004778 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.007411 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004778 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.004778 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.012883 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005759 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005045 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.009106 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.010241 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004636 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.007411 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005759 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.004138 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005759 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.011288 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.009562 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005216 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.004380 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004994 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011288 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006211 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007132 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009562 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.011288 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.004318 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016790 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.004337 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005071 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.006484 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.004068 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.004409 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.009563 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.005304 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004380 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004994 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011288 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.005049 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006211 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.007132 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009563 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003815 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003885 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005757 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003750 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.009117 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.004318 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.005304 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005049 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003885 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005216 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016790 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005757 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003815 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005071 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003750 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004337 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006484 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.009117 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004068 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.004409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.003675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4888 %
Double Excitation Contribution (+/-): 0.0647 % / 0.4465 %
||T1||/||T2|| : 13.9511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696746 |
| 3 2 | 2 1 | 4 | | 0.696746 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016802 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014299
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.6543682107536029
Iter. 1: Coupled cluster CC3 energy : -459.6562118253340259
Iter. 2: Coupled cluster CC3 energy : -459.6563378500725321
Iter. 3: Coupled cluster CC3 energy : -459.6563526035205314
Iter. 4: Coupled cluster CC3 energy : -459.6563527866322261
Iter. 5: Coupled cluster CC3 energy : -459.6563528965295973
Iter. 6: Coupled cluster CC3 energy : -459.6563528829397001
Iter. 7: Coupled cluster CC3 energy : -459.6563528783774473
CC3 energy converged to within 0.10D-07 is -459.656352878377
Final 2-norm of the CC vector function: 1.58447049D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6543682108
Total CC3 energy: -459.6563528784
+--------------------------------------------+
! 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: 551
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= 0.842975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6049931152 16.4627001011
2 0.8121100540 22.0986387009
3 0.8408077869 22.8795437368
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.051359763212190
@@ 1 2 -458.844242824351454
@@ 1 3 -458.815545091451270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5792 %
Double Excitation Contribution : 5.4208 %
||T1||/||T2|| : 4.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091583 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055665 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071479 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055665 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4704 %
Double Excitation Contribution : 4.5296 %
||T1||/||T2|| : 4.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.888041 |
| 2 2 | 1 1 | 17 | | 0.229471 |
| 3 3 | 1 1 | 20 | | 0.229471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080038 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043357 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043357 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048597 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046764 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046764 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048597 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046764 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2894 %
Double Excitation Contribution : 2.7106 %
||T1||/||T2|| : 5.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.695387 |
| 3 3 | 1 1 | 20 | | -0.695387 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.038305 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.038305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032928
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= 0.840808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604993 16.462708
2 0.812111 22.098667
3 0.840810 22.879592
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 -458.815543315047307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5792 %
Double Excitation Contribution : 5.4208 %
||T1||/||T2|| : 4.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091583 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055665 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071479 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055665 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4704 %
Double Excitation Contribution : 4.5296 %
||T1||/||T2|| : 4.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.888041 |
| 2 2 | 1 1 | 17 | | 0.229471 |
| 3 3 | 1 1 | 20 | | 0.229471 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080038 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043357 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043357 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048597 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046764 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046764 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048597 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046764 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2894 %
Double Excitation Contribution : 2.7106 %
||T1||/||T2|| : 5.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.695387 |
| 3 3 | 1 1 | 20 | | -0.695387 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.038305 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.038305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032928
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= 0.812111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605011 16.463174
2 0.812129 22.099147
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.844224141318477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5852 %
Double Excitation Contribution : 5.4148 %
||T1||/||T2|| : 4.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091530 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055613 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071442 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055613 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194510
Printed all double excitations greater than 0.046539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4733 %
Double Excitation Contribution : 4.5267 %
||T1||/||T2|| : 4.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.888064 |
| 2 2 | 1 1 | 17 | | 0.229460 |
| 3 3 | 1 1 | 20 | | 0.229460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080014 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043340 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043340 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048581 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046749 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046749 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048581 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046749 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042552
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605107 16.465809
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.051245503408268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091203 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055273 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071164 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055273 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.770738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5912045612 16.0874944621
2 0.7242720035 19.7084437608
3 0.7694031922 20.9365258761
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.065148317155035
@@ 1 2 -458.932080874838164
@@ 1 3 -458.886949686148000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5338 %
Double Excitation Contribution (+/-): 0.2482 % / 1.2180 %
||T1||/||T2|| : 8.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039559 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028566 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035161 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028566 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.1073 % / 0.6042 %
||T1||/||T2|| : 11.8127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.867488 |
| 2 2 | 1 1 | 17 | | -0.300065 |
| 3 3 | 1 1 | 20 | | -0.300065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019679 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019777 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018122 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019777 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018122 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017067 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017067 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017067 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4388 %
Double Excitation Contribution (+/-): 0.1158 % / 0.4454 %
||T1||/||T2|| : 13.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.407178 |
| 2 2 | 1 1 | 17 | | 0.622728 |
| 3 3 | 1 1 | 20 | | 0.622728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005562 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003381 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009537 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006833 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003038 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.003037 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003514 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003123 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010419 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003036 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003276 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005690 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003399 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006006 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006590 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003431 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003865 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003073 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003422 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005839 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005654 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009012 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006385 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012011 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004356 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006825 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006182 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004306 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003814 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006371 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004623 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003349 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005690 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003399 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006006 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006590 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003431 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003865 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003073 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003422 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005839 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005654 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009012 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006385 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012011 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004356 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006825 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006182 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004306 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003814 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006371 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004623 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003349 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003614 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012082 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004080 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004080 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006568 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003614 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003290 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007757 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005139 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009558 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003086 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008524 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004998 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012392 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005469 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005807 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007999 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004919 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010475 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003003 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004326 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006507 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010475 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005445 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003996 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003865 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012392 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004306 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010475 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003814 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003996 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004282 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004500 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007886 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004227 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004500 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007886 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010968 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004227 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003290 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007757 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005139 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009558 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003086 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003865 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012392 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004306 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010475 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003813 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003996 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008524 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004998 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012392 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005469 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005807 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007999 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004919 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010475 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003003 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004326 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006507 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010475 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005445 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003996 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004500 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007886 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004227 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004282 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004500 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007886 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004227 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
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= 0.769403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591204 16.087471
2 0.724272 19.708453
3 0.769404 20.936539
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.886949193941234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5338 %
Double Excitation Contribution (+/-): 0.2482 % / 1.2180 %
||T1||/||T2|| : 8.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039559 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028566 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035161 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028566 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.1073 % / 0.6042 %
||T1||/||T2|| : 11.8127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.867491 |
| 2 2 | 1 1 | 17 | | -0.300062 |
| 3 3 | 1 1 | 20 | | -0.300062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019679 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019777 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018122 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019777 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018122 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017067 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017067 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017067 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4388 %
Double Excitation Contribution (+/-): 0.1158 % / 0.4454 %
||T1||/||T2|| : 13.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.407176 |
| 2 2 | 1 1 | 17 | | 0.622729 |
| 3 3 | 1 1 | 20 | | 0.622729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005562 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003381 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009537 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006833 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003038 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.003037 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003514 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003123 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010419 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003036 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003276 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005690 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003399 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006006 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006590 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003431 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003865 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003073 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003422 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005839 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005654 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009012 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006385 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012011 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004356 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006825 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006182 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004306 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003813 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006371 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004623 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003349 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005690 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003399 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006006 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006590 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003431 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003865 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003073 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003422 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005839 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005654 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009012 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006385 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012011 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004356 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006825 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006182 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004306 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003814 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006371 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004623 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003349 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003614 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012082 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004080 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004080 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006568 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003614 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003290 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007757 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005139 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009558 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003086 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008524 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004998 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012392 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005469 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005807 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007999 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004919 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010475 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003003 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004326 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006507 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010475 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005445 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003996 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003865 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012392 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004306 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010475 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003814 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003996 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004282 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004500 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007885 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004227 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004500 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007885 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010968 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004227 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003290 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007757 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005139 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009558 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003086 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003865 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012392 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004306 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010475 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003813 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003996 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008524 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004998 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012392 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005469 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005807 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007999 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004919 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010475 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003003 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004326 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006507 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010475 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005445 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003996 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004500 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007885 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004227 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004282 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004500 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007885 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004227 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
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= 0.724272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591221 16.087944
2 0.724295 19.709064
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.932058084689288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5361 %
Double Excitation Contribution (+/-): 0.2477 % / 1.2162 %
||T1||/||T2|| : 8.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039527 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028532 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035134 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028532 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2890 %
Double Excitation Contribution (+/-): 0.1073 % / 0.6037 %
||T1||/||T2|| : 11.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.867504 |
| 2 2 | 1 1 | 17 | | -0.300053 |
| 3 3 | 1 1 | 20 | | -0.300052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019669 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019774 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018116 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019774 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018116 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017059 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017059 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017059 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016864
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591270 16.089267
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.065083195346745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.2465 % / 1.2109 %
||T1||/||T2|| : 8.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039437 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028438 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035054 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028438 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024145
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.867323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4212714006 11.4633779377
2 0.6296590632 17.1338946890
3 0.8660317967 23.5659239584
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.235081477803590
@@ 2 2 -459.026693815215765
@@ 2 3 -458.790321081665525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8736 %
Double Excitation Contribution : 3.1264 %
||T1||/||T2|| : 5.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055907 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041530 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039104 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076561 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055751 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042424 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033625 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042687 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8680 %
Double Excitation Contribution : 4.1320 %
||T1||/||T2|| : 4.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057515 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.052957 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.050657 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040655
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= 0.866032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421272 11.463390
2 0.629660 17.133924
3 0.866032 23.565939
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 -458.790320514944483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8736 %
Double Excitation Contribution : 3.1264 %
||T1||/||T2|| : 5.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055907 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041530 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039104 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076561 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055751 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042424 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033625 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042687 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8680 %
Double Excitation Contribution : 4.1320 %
||T1||/||T2|| : 4.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057515 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.052957 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.050657 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040655
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= 0.629660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421391 11.466636
2 0.629856 17.139246
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= 0.629856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421391 11.466635
2 0.629856 17.139242
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 -459.026497288006681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8959 %
Double Excitation Contribution : 3.1041 %
||T1||/||T2|| : 5.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055559 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041325 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038907 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076217 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4153 %
Double Excitation Contribution : 2.5847 %
||T1||/||T2|| : 6.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055606 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042357 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033593 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042547 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032154
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421487 11.469236
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.234866215856584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9126 %
Double Excitation Contribution : 3.0874 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055299 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041168 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038771 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.075953 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035142
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.837417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079125683 11.0998656202
2 0.5778928773 15.7252651173
3 0.8364509021 22.7609868697
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.248440310074557
@@ 2 2 -459.078460001043879
@@ 2 3 -458.819901976282608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6985 %
||T1||/||T2|| : 10.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020899 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028615 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018931 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019785 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020189 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017416 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014948 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014685 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.1474 % / 0.8567 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.965734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032155 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.022143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
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= 0.836451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407912 11.099863
2 0.577893 15.725281
3 0.836451 22.760987
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 -458.819901954468435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6985 %
||T1||/||T2|| : 10.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020899 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028615 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018931 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019785 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020189 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017416 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014948 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014685 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.1474 % / 0.8567 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.965734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032155 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.022143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
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= 0.577893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408031 11.103085
2 0.578079 15.730334
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= 0.578079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408031 11.103085
2 0.578079 15.730331
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 -459.078273831561603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6931 %
||T1||/||T2|| : 10.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020736 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028432 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018828 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019682 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0726 % / 0.4574 %
||T1||/||T2|| : 13.6996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020141 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017397 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014925 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014665 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014560
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408103 11.105040
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.248250148447937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1886 % / 0.6902 %
||T1||/||T2|| : 10.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.990143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020656 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028338 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018771 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019626 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.867323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4212714006 11.4633779377
2 0.6296590632 17.1338946890
3 0.8660317967 23.5659239584
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.235081477803590
@@ 3 2 -459.026693815215765
@@ 3 3 -458.790321081665525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8736 %
Double Excitation Contribution : 3.1264 %
||T1||/||T2|| : 5.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041530 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055907 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039104 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076561 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042687 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042424 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033625 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055751 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8680 %
Double Excitation Contribution : 4.1320 %
||T1||/||T2|| : 4.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057515 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.052957 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.050657 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040655
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= 0.866032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421272 11.463390
2 0.629660 17.133924
3 0.866032 23.565939
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 -458.790320514944483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8736 %
Double Excitation Contribution : 3.1264 %
||T1||/||T2|| : 5.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041530 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055907 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039104 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076561 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042687 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042424 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033625 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055751 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8680 %
Double Excitation Contribution : 4.1320 %
||T1||/||T2|| : 4.8168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057515 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.052957 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.050657 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040655
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= 0.629660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421391 11.466636
2 0.629856 17.139246
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= 0.629856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421391 11.466635
2 0.629856 17.139242
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 -459.026497288006681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8959 %
Double Excitation Contribution : 3.1041 %
||T1||/||T2|| : 5.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041325 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055559 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038907 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076217 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4153 %
Double Excitation Contribution : 2.5847 %
||T1||/||T2|| : 6.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042547 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042357 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033593 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055606 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032154
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421487 11.469236
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.234866215856584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9126 %
Double Excitation Contribution : 3.0874 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041168 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055299 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038771 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.075953 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.837417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079125683 11.0998656202
2 0.5778928773 15.7252651173
3 0.8364509021 22.7609868697
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.248440310074557
@@ 3 2 -459.078460001043879
@@ 3 3 -458.819901976282608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6985 %
||T1||/||T2|| : 10.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028615 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019785 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032892 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018931 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020189 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014685 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014948 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017416 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.1474 % / 0.8567 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.965734 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032155 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.022143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
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= 0.836451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407912 11.099863
2 0.577893 15.725281
3 0.836451 22.760987
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 -458.819901954468435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6985 %
||T1||/||T2|| : 10.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028615 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019785 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032892 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018931 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4590 %
||T1||/||T2|| : 13.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020189 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014685 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014948 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017416 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.1474 % / 0.8567 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.965734 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032155 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.022143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
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= 0.577893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408031 11.103085
2 0.578079 15.730334
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= 0.578079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408031 11.103085
2 0.578079 15.730331
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 -459.078273831561660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6931 %
||T1||/||T2|| : 10.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028432 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019682 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032734 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018828 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0726 % / 0.4574 %
||T1||/||T2|| : 13.6996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020141 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014665 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014925 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017397 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014560
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408103 11.105040
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.248250148447937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1886 % / 0.6902 %
||T1||/||T2|| : 10.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.990143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028338 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019626 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032650 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018771 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.936478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8393099400 22.8387852485
2 0.8407202491 22.8771617121
3 0.9345771337 25.4311374587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.817042938381690
@@ 4 2 -458.815632629250558
@@ 4 3 -458.721775744688102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1345 %
Double Excitation Contribution : 2.8655 %
||T1||/||T2|| : 5.8222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693100 |
| 3 2 | 1 1 | 3 | | -0.693100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007478 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020797 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007478 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010813 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010813 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023199 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007612 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020797 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023199 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007612 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006982 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014946 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015871 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007305 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031121 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031121 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012299 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021656 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021656 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007350 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008928 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010985 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031121 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021656 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006982 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014946 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015871 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012299 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007350 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007305 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008928 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031121 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021656 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010985 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030421 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018116 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007290 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030421 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019309 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025523 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018116 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007290 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030421 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030421 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019309 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007656 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019309 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019309 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025523 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007656 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025523 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025523 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022405 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019451 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008205 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022405 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012515 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019451 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022405 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022819 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007813 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007356 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006907 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014462 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019451 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006793 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022405 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010831 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012515 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019451 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012372 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022819 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008390 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014462 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006793 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010831 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022819 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008205 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022819 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012372 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007356 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008390 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007813 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006907 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014462 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.006771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9186 %
Double Excitation Contribution : 3.0814 %
||T1||/||T2|| : 5.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694059 |
| 3 2 | 1 1 | 3 | | 0.694059 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038562 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3398 %
Double Excitation Contribution : 2.6602 %
||T1||/||T2|| : 6.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694223 |
| 3 2 | 2 1 | 4 | | -0.694224 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033112 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033112 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033112 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032620
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= 0.934577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839311 22.838823
2 0.840722 22.877209
3 0.934579 25.431177
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.721774274709560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1345 %
Double Excitation Contribution : 2.8655 %
||T1||/||T2|| : 5.8222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693100 |
| 3 2 | 1 1 | 3 | | -0.693100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007478 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020797 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007478 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010813 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010813 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023199 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007612 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020797 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023199 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007612 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006982 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014946 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015871 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007305 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031121 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031121 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012299 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021656 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021656 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007350 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008929 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010985 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031121 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021656 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006982 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014946 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015871 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012299 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007350 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007305 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008929 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031121 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021656 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010985 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030421 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018116 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007290 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030421 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019309 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025523 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018116 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007290 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030421 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030421 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019309 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007656 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019309 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019309 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025523 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007656 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025523 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025523 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022405 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019451 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008205 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022405 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012515 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019451 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022405 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022819 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007813 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007356 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006907 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014462 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019451 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006793 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022405 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010831 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012515 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019451 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012372 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022819 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008390 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014462 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006793 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010831 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022819 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008205 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022819 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012372 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007356 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008390 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007813 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006907 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014462 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.006771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9186 %
Double Excitation Contribution : 3.0814 %
||T1||/||T2|| : 5.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694059 |
| 3 2 | 1 1 | 3 | | 0.694059 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038562 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3398 %
Double Excitation Contribution : 2.6602 %
||T1||/||T2|| : 6.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694224 |
| 3 2 | 2 1 | 4 | | -0.694224 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033112 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033112 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033112 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032620
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= 0.840722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839383 22.840780
2 0.840809 22.879585
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.815543561259403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1393 %
Double Excitation Contribution : 2.8607 %
||T1||/||T2|| : 5.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693119 |
| 3 2 | 1 1 | 3 | | -0.693118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007472 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010797 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010797 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023184 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007611 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020784 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023184 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007611 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006972 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014938 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015860 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007296 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031101 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031101 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012285 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021642 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021642 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007339 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008922 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010979 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031101 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021642 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006972 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014938 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015860 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012285 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007339 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007296 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008922 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031101 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021642 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010979 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030391 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018047 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007273 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030391 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019289 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025515 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018047 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007273 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030391 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030391 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019289 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007648 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019289 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019289 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025515 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007648 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025515 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025515 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022384 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019437 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008194 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022384 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012505 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019437 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022384 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022802 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007803 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007341 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006903 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014452 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019437 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006777 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022384 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010812 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012505 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019437 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012364 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022802 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008383 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014452 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006777 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010812 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022802 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008194 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022802 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012364 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007341 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008383 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007803 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006903 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014452 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.006765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9336 %
Double Excitation Contribution : 3.0664 %
||T1||/||T2|| : 5.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694109 |
| 3 2 | 1 1 | 3 | | 0.694109 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038222 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035022
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839384 22.840805
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 -458.816968705932993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1393 %
Double Excitation Contribution : 2.8607 %
||T1||/||T2|| : 5.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693119 |
| 3 2 | 1 1 | 3 | | -0.693118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020784 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007472 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010797 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010797 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023184 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007611 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020784 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023184 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007611 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006972 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014938 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015860 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007296 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031101 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031101 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012285 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021642 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021642 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007339 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008922 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010979 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031101 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021642 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006972 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014938 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015860 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012285 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007339 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007296 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008922 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031101 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021642 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010979 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030391 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018047 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007273 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030391 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019289 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025515 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018047 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007273 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030391 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030391 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019289 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007648 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019289 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019289 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025515 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007648 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025515 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025515 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022384 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019437 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008194 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022384 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012505 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019437 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022384 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022802 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007803 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007341 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006903 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014452 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019437 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006777 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022384 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010812 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012505 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019437 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012364 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022802 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008383 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014452 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006777 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010812 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022802 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008194 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022802 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012364 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007341 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008383 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007803 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006903 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014452 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.006765
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.896538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8045353199 21.8925197011
2 0.8403854843 22.8680522984
3 0.8948139165 24.3491252793
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.851817558448033
@@ 4 2 -458.815967394052734
@@ 4 3 -458.761538961840756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5499 %
||T1||/||T2|| : 12.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699574 |
| 3 2 | 1 1 | 3 | | 0.699574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004698 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004698 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0135 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8361 %
||T1||/||T2|| : 10.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700329 |
| 3 2 | 1 1 | 3 | | -0.700329 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024307 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023330 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021469 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.0674 % / 0.4643 %
||T1||/||T2|| : 13.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696468 |
| 3 2 | 2 1 | 4 | | 0.696468 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017011 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014583
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= 0.894814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804536 21.892546
2 0.840386 22.868077
3 0.894815 24.349153
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 -458.761537935861270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5499 %
||T1||/||T2|| : 12.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699574 |
| 3 2 | 1 1 | 3 | | 0.699574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004699 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004699 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0135 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8361 %
||T1||/||T2|| : 10.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700329 |
| 3 2 | 1 1 | 3 | | -0.700329 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024307 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023330 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021469 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.0674 % / 0.4643 %
||T1||/||T2|| : 13.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.696468 |
| 3 2 | 2 1 | 4 | | 0.696469 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017011 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014583
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= 0.840386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804567 21.893378
2 0.840443 22.869604
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.815910375358214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.0957 % / 0.5499 %
||T1||/||T2|| : 12.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699574 |
| 3 2 | 1 1 | 3 | | 0.699574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004699 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004699 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.1499 % / 0.8322 %
||T1||/||T2|| : 10.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700349 |
| 3 2 | 1 1 | 3 | | -0.700349 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024003 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023222 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021334 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019820
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804609 21.894514
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.851744281252650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5489 %
||T1||/||T2|| : 12.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699579 |
| 3 2 | 1 1 | 3 | | 0.699579 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003497 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009876 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003497 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005233 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004622 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005233 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010799 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004622 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009876 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010799 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004131 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003514 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007465 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009590 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005978 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007702 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006679 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005086 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015188 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003492 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006643 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004660 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007905 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004201 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004516 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010784 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004501 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003965 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005341 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005086 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015188 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003492 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004516 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010784 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004131 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003514 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007465 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009590 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006643 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005978 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004660 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004501 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007702 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007905 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003965 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006679 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005341 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004201 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007125 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009318 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004171 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012215 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015630 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003843 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004697 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005052 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009318 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004171 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015630 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007125 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009777 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004138 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003843 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009777 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008424 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012738 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004697 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004138 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009453 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012738 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005052 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004969 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003964 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004398 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011325 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006172 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007097 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009684 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003639 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003287 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012186 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004533 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004706 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003235 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006734 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003539 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003930 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004292 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003225 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003964 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004398 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011325 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005104 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006172 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007097 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009684 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003903 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005755 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005513 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003709 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007036 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003639 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003287 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004292 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003225 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005104 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005755 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004969 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012186 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005513 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003903 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004706 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003235 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003709 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004533 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006734 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003539 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007036 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003211
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.4960425381
Total MP2 energy: -459.6393818583
Total CC2 energy: -459.6396772679
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6160681 | 16.76407 | 135211.313 | 97.06 |
| ^1A1 | 2 | 0.8239665 | 22.42127 | 180839.735 | 97.87 |
| ^1A1 | 3 | 0.8478015 | 23.06985 | 186070.927 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6007675 | 16.34771 | 131853.215 | 99.14 |
| ^3A1 | 2 | 0.7302028 | 19.86983 | 160260.988 | 99.63 |
| ^3A1 | 3 | 0.7738345 | 21.05711 | 169837.040 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4256516 | 11.58257 | 93419.720 | 98.01 |
| ^1B1 | 2 | 0.6352769 | 17.28676 | 139427.170 | 98.58 |
| ^1B1 | 3 | 0.8765597 | 23.85240 | 192382.613 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4115749 | 11.19952 | 90330.251 | 99.38 |
| ^3B1 | 2 | 0.5816014 | 15.82618 | 127646.745 | 99.68 |
| ^3B1 | 3 | 0.8449884 | 22.99330 | 185453.520 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4256516 | 11.58257 | 93419.720 | 98.01 |
| ^1B2 | 2 | 0.6352769 | 17.28676 | 139427.170 | 98.58 |
| ^1B2 | 3 | 0.8765597 | 23.85240 | 192382.613 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4115749 | 11.19952 | 90330.251 | 99.38 |
| ^3B2 | 2 | 0.5816014 | 15.82618 | 127646.745 | 99.68 |
| ^3B2 | 3 | 0.8449884 | 22.99330 | 185453.520 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8471929 | 23.05329 | 185937.352 | 98.64 |
| ^1A2 | 2 | 0.8478014 | 23.06985 | 186070.899 | 98.61 |
| ^1A2 | 3 | 0.9421270 | 25.63658 | 206772.974 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8100212 | 22.04180 | 177779.096 | 99.64 |
| ^3A2 | 2 | 0.8495488 | 23.11740 | 186454.409 | 99.59 |
| ^3A2 | 3 | 0.8999285 | 24.48830 | 197511.476 | 99.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0236091903
2 ^1A1 -458.8157108023
3 ^1A1 -458.7918757338
1 ^3A1 -459.0389098107
2 ^3A1 -458.9094744708
3 ^3A1 -458.8658427665
1 ^1B1 -459.2140256997
2 ^1B1 -459.0044003300
3 ^1B1 -458.7631175783
1 ^3B1 -459.2281023570
2 ^3B1 -459.0580758986
3 ^3B1 -458.7946888504
1 ^1B2 -459.2140256997
2 ^1B2 -459.0044003300
3 ^1B2 -458.7631175783
1 ^3B2 -459.2281023570
2 ^3B2 -459.0580758986
3 ^3B2 -458.7946888504
1 ^1A2 -458.7924843462
2 ^1A2 -458.7918758634
3 ^1A2 -458.6975502669
1 ^3A2 -458.8296560974
2 ^3A2 -458.7901284655
3 ^3A2 -458.7397487607
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6396772679
Total CCSD energy: -459.6543682108
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6061385 | 16.49387 | 133032.016 | 95.18 |
| ^1A1 | 2 | 0.8133866 | 22.13338 | 178517.722 | 95.79 |
| ^1A1 | 3 | 0.8429748 | 22.93851 | 185011.579 | 97.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5921068 | 16.11205 | 129952.426 | 98.69 |
| ^3A1 | 2 | 0.7253545 | 19.73790 | 159196.908 | 99.33 |
| ^3A1 | 3 | 0.7707377 | 20.97284 | 169157.362 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4224569 | 11.49564 | 92718.564 | 97.15 |
| ^1B1 | 2 | 0.6317641 | 17.19118 | 138656.187 | 97.54 |
| ^1B1 | 3 | 0.8673225 | 23.60105 | 190355.292 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4089648 | 11.12850 | 89757.387 | 99.19 |
| ^3B1 | 2 | 0.5795381 | 15.77004 | 127193.920 | 99.49 |
| ^3B1 | 3 | 0.8374173 | 22.78728 | 183791.860 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4224569 | 11.49564 | 92718.564 | 97.15 |
| ^1B2 | 2 | 0.6317641 | 17.19118 | 138656.187 | 97.54 |
| ^1B2 | 3 | 0.8673225 | 23.60105 | 190355.292 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4089648 | 11.12850 | 89757.387 | 99.19 |
| ^3B2 | 2 | 0.5795381 | 15.77004 | 127193.920 | 99.49 |
| ^3B2 | 3 | 0.8374173 | 22.78728 | 183791.860 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8413495 | 22.89429 | 184654.877 | 97.29 |
| ^1A2 | 2 | 0.8429747 | 22.93851 | 185011.556 | 97.26 |
| ^1A2 | 3 | 0.9364783 | 25.48287 | 205533.231 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8065920 | 21.94849 | 177026.482 | 99.40 |
| ^3A2 | 2 | 0.8424555 | 22.92438 | 184897.600 | 99.16 |
| ^3A2 | 3 | 0.8965377 | 24.39603 | 196767.273 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0482297411
2 ^1A1 -458.8409816147
3 ^1A1 -458.8113934235
1 ^3A1 -459.0622613859
2 ^3A1 -458.9290137186
3 ^3A1 -458.8836305497
1 ^1B1 -459.2319113438
2 ^1B1 -459.0226041335
3 ^1B1 -458.7870456747
1 ^3B1 -459.2454034604
2 ^3B1 -459.0748300650
3 ^3B1 -458.8169508722
1 ^1B2 -459.2319113438
2 ^1B2 -459.0226041335
3 ^1B2 -458.7870456747
1 ^3B2 -459.2454034604
2 ^3B2 -459.0748300650
3 ^3B2 -458.8169508722
1 ^1A2 -458.8130186756
2 ^1A2 -458.8113935276
3 ^1A2 -458.7178898959
1 ^3A2 -458.8477762035
2 ^3A2 -458.8119127507
3 ^3A2 -458.7578305390
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6543682108
Total CC3 energy: -459.6563528784
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6051074 | 16.46581 | 132805.717 | 94.63 |
| ^1A1 | 2 | 0.8121287 | 22.09915 | 178241.654 | 95.47 |
| ^1A1 | 3 | 0.8408096 | 22.87959 | 184536.367 | 97.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5912697 | 16.08927 | 129768.695 | 98.54 |
| ^3A1 | 2 | 0.7242948 | 19.70906 | 158964.331 | 99.29 |
| ^3A1 | 3 | 0.7694037 | 20.93654 | 168864.588 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4214867 | 11.46924 | 92505.629 | 96.91 |
| ^1B1 | 2 | 0.6298556 | 17.13924 | 138237.322 | 97.42 |
| ^1B1 | 3 | 0.8660324 | 23.56594 | 190072.132 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4081027 | 11.10504 | 89568.195 | 99.12 |
| ^3B1 | 2 | 0.5780790 | 15.73033 | 126873.685 | 99.47 |
| ^3B1 | 3 | 0.8364509 | 22.76099 | 183579.756 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4214867 | 11.46924 | 92505.629 | 96.91 |
| ^1B2 | 2 | 0.6298556 | 17.13924 | 138237.322 | 97.42 |
| ^1B2 | 3 | 0.8660324 | 23.56594 | 190072.132 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4081027 | 11.10504 | 89568.195 | 99.12 |
| ^3B2 | 2 | 0.5780790 | 15.73033 | 126873.685 | 99.47 |
| ^3B2 | 3 | 0.8364509 | 22.76099 | 183579.756 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8393842 | 22.84081 | 184223.530 | 97.14 |
| ^1A2 | 2 | 0.8408093 | 22.87959 | 184536.313 | 96.93 |
| ^1A2 | 3 | 0.9345786 | 25.43118 | 205116.293 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8046086 | 21.89451 | 176591.174 | 99.36 |
| ^3A2 | 2 | 0.8404425 | 22.86960 | 184455.807 | 99.02 |
| ^3A2 | 3 | 0.8948149 | 24.34915 | 196389.178 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0512455034
2 ^1A1 -458.8442241413
3 ^1A1 -458.8155433150
1 ^3A1 -459.0650831953
2 ^3A1 -458.9320580847
3 ^3A1 -458.8869491939
1 ^1B1 -459.2348662159
2 ^1B1 -459.0264972880
3 ^1B1 -458.7903205149
1 ^3B1 -459.2482501484
2 ^3B1 -459.0782738316
3 ^3B1 -458.8199019545
1 ^1B2 -459.2348662159
2 ^1B2 -459.0264972880
3 ^1B2 -458.7903205149
1 ^3B2 -459.2482501484
2 ^3B2 -459.0782738316
3 ^3B2 -458.8199019545
1 ^1A2 -458.8169687059
2 ^1A2 -458.8155435613
3 ^1A2 -458.7217742747
1 ^3A2 -458.8517442813
2 ^3A2 -458.8159103754
3 ^3A2 -458.7615379359
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 109.635 45.627
Date and time (Linux) : Thu Jan 16 08:25:44 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 50 seconds
Total wall time used in DALTON: 45.71 seconds
Date and time (Linux) : Thu Jan 16 08:25:44 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink