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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 08:22:59 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 1.000
*******************************************************************
*********** 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 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 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 -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.49576084 -1.26009828 -4.20323542
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
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 08:22:59 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 -457.607739078 2.77D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994587
@ MULPOP H 0.24; Cl -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.001147244 4.65D-01 -3.93D-01 5 2 2 0
Virial theorem: -V/T = 1.985649
@ MULPOP H -1.08; Cl 1.08;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.018008360 1.19D-01 -1.69D-02 5 2 2 0
Virial theorem: -V/T = 1.987032
@ MULPOP H -1.11; Cl 1.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.019575639 2.10D-02 -1.57D-03 5 2 2 0
Virial theorem: -V/T = 1.986854
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 5 -458.019638836 3.07D-03 -6.32D-05 5 2 2 0
Virial theorem: -V/T = 1.986831
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 6 -458.019640141 4.41D-04 -1.31D-06 5 2 2 0
Virial theorem: -V/T = 1.986838
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 7 -458.019640163 9.87D-05 -2.11D-08 5 2 2 0
Virial theorem: -V/T = 1.986836
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 8 -458.019640164 1.46D-05 -1.09D-09 5 2 2 0
Virial theorem: -V/T = 1.986836
@ MULPOP H -1.12; Cl 1.12;
-----------------------------------------------------------------------------
@ 9 -458.019640164 4.19D-07 -2.73D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.019640163687 4.19D-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 -104.86435084 -10.69601847 -8.20690155 -1.32693782 -0.70050989
0.21395753 0.49761221 0.79241383 0.95760217 1.19708970
2.25782450 3.44434113 5.84793011
2 B1 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
3 B2 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161
4 A2 0.95760217
E(LUMO) : 0.21395753 au (symmetry 1)
- E(HOMO) : -0.50449111 au (symmetry 3)
------------------------------------------
gap : 0.71844864 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.019640163687
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.019640163687
@ Final gradient norm: 0.000000419287
Date and time (Linux) : Thu Jan 16 08:22:59 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 -0.0005 -0.1172 -0.2224 1.4278 1.1681 0.2988 1.8024
2 H :s 0.0002 0.0492 0.1028 -0.5786 -0.5041 -3.2895 0.6150
3 H :pz -0.0002 -0.0191 -0.0336 0.1473 0.0953 0.0118 -0.1017
4 Cl :s 1.0000 0.0068 0.0127 -0.0553 -0.0399 -0.0549 -0.0013
5 Cl :s 0.0005 -0.9551 0.1376 -0.3804 -0.2757 -0.3302 -0.0294
6 Cl :s 0.0010 0.0710 0.1491 0.2597 -0.8729 -0.2156 -0.2087
7 Cl :s 0.0002 -0.0216 -0.0489 -0.1537 -0.1703 2.9754 -1.9336
8 Cl :pz -0.0002 0.0399 0.9735 0.1457 0.1109 0.0239 0.0463
9 Cl :pz -0.0001 -0.0371 -0.0752 -0.0341 -0.6278 -0.0154 -0.2738
10 Cl :pz -0.0000 0.0097 0.0234 0.1094 0.1256 -0.6290 1.7550
11 Cl :dxx -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
12 Cl :dyy -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698
13 Cl :dzz -0.0003 0.0035 0.0027 0.0330 0.0451 -0.0321 0.1236
Orbital 8 9 10 11 12 13
1 H :s -1.2955 0.0000 -0.8053 -1.7143 -1.2918 15.4367
2 H :s -0.3167 -0.0000 -3.0317 0.1860 -1.6782 -7.6699
3 H :pz -0.2451 0.0000 -0.3360 1.9936 -0.1863 2.3101
4 Cl :s -0.0339 -0.0000 -0.1911 -0.2879 -0.0357 -0.9538
5 Cl :s -0.1820 -0.0000 -1.2544 -1.9250 0.4584 -6.4804
6 Cl :s -0.5436 -0.0000 -2.9535 -3.7308 3.4549 -12.5048
7 Cl :s 2.8165 -0.0000 7.7388 3.5932 3.8568 5.5552
8 Cl :pz -0.2579 0.0000 -0.0178 -0.0831 -0.1031 1.8332
9 Cl :pz -1.6126 0.0000 0.3449 -1.1856 -0.2180 6.4898
10 Cl :pz 1.0824 -0.0000 -1.5707 -0.2043 -0.8068 -2.7857
11 Cl :dxx -0.0255 -0.5000 -0.3999 -0.0212 -1.3059 0.6296
12 Cl :dyy -0.0255 0.5000 -0.3999 -0.0212 -1.3059 0.6296
13 Cl :dzz -0.4986 0.0000 -0.0232 1.1360 -1.1428 -0.5439
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0018 -0.0444 0.1683 -0.1258 2.7647
2 Cl :px 0.9995 0.0062 0.1423 0.0764 -0.7314
3 Cl :px -0.0037 -0.9863 1.5458 0.5650 -3.0279
4 Cl :px 0.0009 0.0182 -1.9331 -0.5095 1.4479
5 Cl :dxz -0.0009 0.0194 -0.1112 0.8983 1.7278
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0018 -0.0444 0.1683 -0.1258 2.7647
2 Cl :py 0.9995 0.0062 0.1423 0.0764 -0.7314
3 Cl :py -0.0037 -0.9863 1.5458 0.5650 -3.0279
4 Cl :py 0.0009 0.0182 -1.9331 -0.5095 1.4479
5 Cl :dyz -0.0009 0.0194 -0.1112 0.8983 1.7278
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 08:22:59 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -104.8644
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6960
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.2069
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.1139
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.1139
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 : -458.1647754662705552
Iter. 1: Coupled cluster CC2 energy : -458.1647740378265894
Iter. 2: Coupled cluster CC2 energy : -458.1650408593101247
Iter. 3: Coupled cluster CC2 energy : -458.1650584006663394
Iter. 4: Coupled cluster CC2 energy : -458.1650567634527533
Iter. 5: Coupled cluster CC2 energy : -458.1650567996790073
Iter. 6: Coupled cluster CC2 energy : -458.1650568098467602
Iter. 7: Coupled cluster CC2 energy : -458.1650568070917302
CC2 energy converged to within 0.10D-07 is -458.165056807092
Final 2-norm of the CC vector function: 5.99190730D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total MP2 energy: -458.1647754663
Total CC2 energy: -458.1650568071
+--------------------------------------------+
! 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. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6121129444 16.6564405101
2 0.8224328848 22.3795372158
3 0.8472316706 23.0543465042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.552943862685368
@@ 1 2 -457.342623922269070
@@ 1 3 -457.317825136468628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0397 %
Double Excitation Contribution : 2.9603 %
||T1||/||T2|| : 5.7254
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 | | 0.981872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.035733 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.065473 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.050928 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050689 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.050928 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8691 %
Double Excitation Contribution : 2.1309 %
||T1||/||T2|| : 6.7770
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 | | 0.895626 |
| 2 2 | 1 1 | 17 | | 0.260985 |
| 3 3 | 1 1 | 20 | | 0.260982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054253 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.030926 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.030926 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030653 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7616 %
Double Excitation Contribution : 1.2384 %
||T1||/||T2|| : 8.9301
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 | | -0.700532 |
| 3 3 | 1 1 | 20 | | 0.700537 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025041 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022257
--------------------------
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. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5956155963 16.2075248315
2 0.7312584260 19.8985539876
3 0.7821011396 21.2820546013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.569441210822333
@@ 1 2 -457.433798381057102
@@ 1 3 -457.382955667468536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6480 %
||T1||/||T2|| : 10.7598
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 | | 0.980542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029708 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020207 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024923 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024702 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020207 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024923 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6808 %
Double Excitation Contribution (+/-): 0.0851 % / 0.2342 %
||T1||/||T2|| : 17.6705
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 | | 0.800435 |
| 2 2 | 1 1 | 17 | | -0.394618 |
| 3 3 | 1 1 | 20 | | -0.394619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011399 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.013098 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.013098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5970 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3004 %
||T1||/||T2|| : 15.7210
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 | | 0.539770 |
| 2 2 | 1 1 | 17 | | 0.567928 |
| 3 3 | 1 1 | 20 | | 0.567913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003620 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005464 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004364 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007604 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006630 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003734 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.002825 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002983 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003056 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.007848 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003433 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003393 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005141 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003206 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006783 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007176 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003737 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004791 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005759 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.004762 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.006515 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009472 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004868 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008685 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003535 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.005595 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.004140 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005690 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.002669 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.005709 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003489 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004033 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005142 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003206 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006783 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007177 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003737 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004791 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005758 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.004761 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.006515 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009472 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004869 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008686 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003535 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.005595 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.004141 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005690 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.002669 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.005709 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003489 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004033 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008782 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002851 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002850 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004463 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003183 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005956 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002840 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008365 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005594 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.003826 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.009174 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.003585 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003610 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005271 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.004467 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.008883 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005372 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008556 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.003884 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004181 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003737 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.009173 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005690 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.008883 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.002669 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004181 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003982 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004908 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.006790 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003115 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004908 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.006790 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007711 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003115 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003182 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005954 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002839 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008365 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003737 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.009172 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005690 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.008883 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.002669 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004181 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005594 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.003825 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.009172 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.003584 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003610 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005271 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.004468 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.008883 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005371 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008557 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.003884 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004181 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004905 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.006790 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003115 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003989 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004906 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.006790 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003115 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.002539
*******************************************************************************
--------------------------
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 0.4364803769 11.8772352355
2 0.6542011954 17.8017200775
3 0.8925984849 24.2888403169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.728576430207397
@@ 2 2 -457.510855611734087
@@ 2 3 -457.272458322226441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution : 1.9835 %
||T1||/||T2|| : 7.0297
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 | | 0.986987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.049638 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028515 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.029250 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.065117 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5538 %
Double Excitation Contribution : 1.4462 %
||T1||/||T2|| : 8.2550
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 | | 0.977716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.034500 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029750 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.028049 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034873 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.024332 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.028049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0898 %
Double Excitation Contribution : 1.9102 %
||T1||/||T2|| : 7.1660
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 | | 0.970389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.029998 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.027799 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.027854 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.045350 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.028995 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.028685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027642
*******************************************************************************
--------------------------
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 0.4203388855 11.4380029129
2 0.6031321159 16.4120597354
3 0.8579823612 23.3468876764
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.744717921550205
@@ 2 2 -457.561924691181218
@@ 2 3 -457.307074445876935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4066 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4303 %
||T1||/||T2|| : 12.9431
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 | | 0.990849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018956 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.024478 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.016817 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6657 %
Double Excitation Contribution (+/-): 0.0719 % / 0.2624 %
||T1||/||T2|| : 17.2658
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 | | 0.967002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016250 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013417 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5095 %
Double Excitation Contribution (+/-): 0.1117 % / 0.3788 %
||T1||/||T2|| : 14.2434
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 | | 0.209120 |
| 1 2 | 3 1 | 9 | | 0.950599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.016415 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.015515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014007
*******************************************************************************
--------------------------
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 0.4364803769 11.8772352355
2 0.6542011954 17.8017200775
3 0.8925984849 24.2888403169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.728576430207397
@@ 3 2 -457.510855611734144
@@ 3 3 -457.272458322226441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution : 1.9835 %
||T1||/||T2|| : 7.0297
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 | | 0.986987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.049638 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028515 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.029250 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.065117 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5538 %
Double Excitation Contribution : 1.4462 %
||T1||/||T2|| : 8.2550
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 | | 0.977716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034873 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029750 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.028049 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.034500 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.024332 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.028049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0898 %
Double Excitation Contribution : 1.9102 %
||T1||/||T2|| : 7.1660
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 | | 0.970389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.027854 |
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.027799 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.029998 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.045350 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.028995 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.028685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027642
*******************************************************************************
--------------------------
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 0.4203388855 11.4380029129
2 0.6031321159 16.4120597354
3 0.8579823612 23.3468876764
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.744717921550205
@@ 3 2 -457.561924691181218
@@ 3 3 -457.307074445876935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4066 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4303 %
||T1||/||T2|| : 12.9431
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 | | 0.990849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.024478 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025640 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.016817 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6657 %
Double Excitation Contribution (+/-): 0.0719 % / 0.2624 %
||T1||/||T2|| : 17.2658
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 | | 0.967002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016250 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013417 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5095 %
Double Excitation Contribution (+/-): 0.1117 % / 0.3788 %
||T1||/||T2|| : 14.2434
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 | | 0.209120 |
| 1 3 | 3 1 | 10 | | 0.950599 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.016415 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.015515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014007
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
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 0.8469163197 23.0457653696
2 0.8472320266 23.0543561914
3 0.9666247714 26.3031980401
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.318140487370556
@@ 4 2 -457.317824780471199
@@ 4 3 -457.198432035741348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6343 %
Double Excitation Contribution : 1.3657 %
||T1||/||T2|| : 8.4984
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 | | -0.698534 |
| 3 2 | 1 1 | 3 | | 0.698548 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024992 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.024992 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.024992 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5847 %
Double Excitation Contribution : 1.4153 %
||T1||/||T2|| : 8.3461
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 | | 0.699944 |
| 3 2 | 1 1 | 3 | | 0.699871 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025014 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.025018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution : 1.3457 %
||T1||/||T2|| : 8.5621
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 | | 0.698868 |
| 3 2 | 2 1 | 4 | | -0.698869 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.026034 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.026034 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.026033 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.026033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023201
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
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 0.8095706285 22.0295374183
2 0.8490003816 23.1024755775
3 0.9225976247 25.1051584376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.355486178551303
@@ 4 2 -457.316056425512784
@@ 4 3 -457.242459182364883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6431 %
Double Excitation Contribution (+/-): 0.0866 % / 0.2703 %
||T1||/||T2|| : 16.7091
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 | | 0.700637 |
| 3 2 | 1 1 | 3 | | 0.700638 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.012725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.011948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5834 %
Double Excitation Contribution (+/-): 0.0857 % / 0.3309 %
||T1||/||T2|| : 15.4601
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 | | 0.702067 |
| 3 2 | 1 1 | 3 | | -0.702067 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010549 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004014 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008201 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004014 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003180 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003818 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005379 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003180 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.008085 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005379 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008201 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.008085 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005936 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006824 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005045 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007173 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004983 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005441 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007173 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004036 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003674 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006825 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006825 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002925 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003004 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004464 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003004 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005441 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007173 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006825 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003004 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005936 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006824 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004036 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002925 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005045 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003674 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007173 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006825 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003004 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004983 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004464 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006586 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.011048 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.011081 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006409 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.006981 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.006819 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.006586 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.002758 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004904 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004188 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008980 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006409 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.006819 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006586 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.006586 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.005298 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.003681 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.002872 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.002758 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004579 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.002758 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.002758 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008980 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004188 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004904 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.005424 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.005298 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004273 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004579 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004188 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003054 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004188 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007126 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005552 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002652 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003914 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003878 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005441 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007126 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005711 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004557 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005552 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007126 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.004407 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.011677 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002596 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004611 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005753 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.002862 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.002990 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002652 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005552 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003461 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003878 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005441 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007126 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.004370 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005711 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004557 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005552 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.004419 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.004947 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003038 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005680 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004407 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003461 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004370 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004419 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003914 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011677 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.004947 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004611 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003038 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002596 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005753 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005680 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.002862 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.002990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.002582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7275 %
Double Excitation Contribution (+/-): 0.0546 % / 0.2179 %
||T1||/||T2|| : 19.1288
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 | | 0.695107 |
| 3 2 | 2 1 | 4 | | 0.695108 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.012132 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.012133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199727
Printed all double excitations greater than 0.010441
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 : -458.1650568070917302
Iter. 1: Coupled cluster CCSD energy : -458.1775057311643877
Iter. 2: Coupled cluster CCSD energy : -458.1797613035130325
Iter. 3: Coupled cluster CCSD energy : -458.1798413912797514
Iter. 4: Coupled cluster CCSD energy : -458.1798314355530124
Iter. 5: Coupled cluster CCSD energy : -458.1798317319294824
Iter. 6: Coupled cluster CCSD energy : -458.1798321393088145
Iter. 7: Coupled cluster CCSD energy : -458.1798320859683713
Iter. 8: Coupled cluster CCSD energy : -458.1798320867193866
CCSD energy converged to within 0.10D-07 is -458.179832086719
Final 2-norm of the CC vector function: 3.70729140D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1650568071
Total CCSD energy: -458.1798320867
+--------------------------------------------+
! 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 0.6016770620 16.3724657054
2 0.8119362917 22.0939103873
3 0.8420996418 22.9146968966
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.578155024683952
@@ 1 2 -457.367895795026186
@@ 1 3 -457.337732444899984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1329 %
Double Excitation Contribution : 4.8671 %
||T1||/||T2|| : 4.4211
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 | | 0.972281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084873 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055310 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.067089 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055310 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.067089 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.045283 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.045283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8175 %
Double Excitation Contribution : 4.1825 %
||T1||/||T2|| : 4.7863
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 | | 0.887863 |
| 2 2 | 1 1 | 17 | | 0.255859 |
| 3 3 | 1 1 | 20 | | 0.255859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.081167 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046767 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.043984 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.043984 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046767 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.043984 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.043984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5425 %
Double Excitation Contribution : 2.4575 %
||T1||/||T2|| : 6.3001
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 | | -0.696709 |
| 3 3 | 1 1 | 20 | | 0.696709 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | -0.008382 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.007199 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | -0.013388 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.011278 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | 0.008382 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.007199 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | 0.013388 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.011278 |
| 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.028307 |
| 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.015141 |
| 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.015007 |
| 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.008455 |
| 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.028307 |
| 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.015141 |
| 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.015007 |
| 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.008455 |
| 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011970 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010254 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018750 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009464 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.022019 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006475 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | 0.013850 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.008079 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.017062 |
| 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | 0.007982 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | -0.012367 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017240 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.012385 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.008471 |
| 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.006297 |
| 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007707 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009599 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029266 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020238 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.023522 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.024458 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.030687 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028415 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019250 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.015014 |
| 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014330 |
| 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013209 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.022867 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.014322 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008727 |
| 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012988 |
| 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011970 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010254 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018750 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009464 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.022019 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006475 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029266 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020238 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | -0.013850 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.008079 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.017062 |
| 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | -0.007982 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | 0.012367 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017240 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.012385 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.008471 |
| 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.006297 |
| 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007707 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009599 |
| 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012988 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.014322 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008727 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.023522 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.024458 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.030687 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028416 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019250 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.015014 |
| 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014330 |
| 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013209 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.022867 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021157 |
| 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018036 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021157 |
| 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018036 |
| 3 3 2 2 | 1 1 1 1 | 3 3 | 499 | -0.006305 |
| 2 2 3 3 | 1 1 1 1 | 6 6 | 514 | 0.006305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
--------------------------
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 0.5867107300 15.9652110935
2 0.7275254792 19.7969753361
3 0.7778391673 21.1660804341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.593121356742643
@@ 1 2 -457.452306607553396
@@ 1 3 -457.401992919450322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6964 %
Double Excitation Contribution (+/-): 0.2150 % / 1.0886 %
||T1||/||T2|| : 8.7013
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 | | 0.979956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038041 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028559 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033260 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028559 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4160 %
Double Excitation Contribution (+/-): 0.1132 % / 0.4708 %
||T1||/||T2|| : 13.0476
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 | | 0.824505 |
| 2 2 | 1 1 | 17 | | -0.367439 |
| 3 3 | 1 1 | 20 | | -0.367440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018095 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017012 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.015779 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017012 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.015779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5339 %
||T1||/||T2|| : 12.3529
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 | | 0.500698 |
| 2 2 | 1 1 | 17 | | 0.587709 |
| 3 3 | 1 1 | 20 | | 0.587700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006436 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006063 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009852 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008809 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003239 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003991 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004135 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.012714 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005785 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003536 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006459 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007645 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003929 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004722 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006575 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005201 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004052 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004676 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.011948 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006363 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.011962 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003782 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.007866 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006132 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005543 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003412 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006163 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003327 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004193 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005785 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003536 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006459 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007645 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003929 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004722 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006575 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005201 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004051 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004676 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.011948 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006363 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.011962 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003781 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.007866 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006132 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005543 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003412 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006163 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003327 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004193 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012121 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003567 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003567 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004998 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006952 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004464 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010778 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007225 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005865 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011679 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.004952 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005690 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007935 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007669 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011644 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003275 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003378 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007681 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013277 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005434 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004762 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003929 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011679 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005543 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011644 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003412 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004762 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006188 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004115 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006479 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.009965 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003833 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006479 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.009965 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009767 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003833 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006952 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004464 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010778 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003929 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011679 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005543 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011644 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003412 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004762 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007225 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005865 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011679 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.004952 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005690 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007935 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007669 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011644 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003275 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003378 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007681 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013277 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005434 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004762 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006479 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.009965 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003833 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006188 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004115 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006479 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.009965 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003833 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
*******************************************************************************
--------------------------
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 0.4331012600 11.7852847878
2 0.6506230487 17.7043537540
3 0.8837488447 24.0480293590
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.746730826715918
@@ 2 2 -457.529209038021804
@@ 2 3 -457.296083241990402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1086 %
Double Excitation Contribution : 2.8914 %
||T1||/||T2|| : 5.7953
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 | | 0.982329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055608 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.081433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5044 %
Double Excitation Contribution : 2.4956 %
||T1||/||T2|| : 6.2506
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 | | 0.973353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.048447 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042937 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033068 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032523 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048947 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2856 %
Double Excitation Contribution : 3.7144 %
||T1||/||T2|| : 5.0914
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 | | 0.962278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.045305 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.039198 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069080 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.040340 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.042674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038546
*******************************************************************************
--------------------------
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 0.4177508699 11.3675794241
2 0.6010446593 16.3552571502
3 0.8503425127 23.1389968233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.762081216849538
@@ 2 2 -457.578787427468342
@@ 2 3 -457.329489574013564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2140 %
Double Excitation Contribution (+/-): 0.1637 % / 0.6223 %
||T1||/||T2|| : 11.2352
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 | | 0.989885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018684 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028735 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0744 % / 0.4496 %
||T1||/||T2|| : 13.7776
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 | | 0.967128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021840 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016946 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015334 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1278 % / 0.7787 %
||T1||/||T2|| : 10.4557
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 | | 0.201543 |
| 1 2 | 3 1 | 9 | | 0.951022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026089 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019925 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
*******************************************************************************
--------------------------
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 0.4331012600 11.7852847878
2 0.6506230487 17.7043537540
3 0.8837488447 24.0480293590
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.746730826715975
@@ 3 2 -457.529209038021804
@@ 3 3 -457.296083241990402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1086 %
Double Excitation Contribution : 2.8914 %
||T1||/||T2|| : 5.7953
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 | | 0.982329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055608 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.081433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5044 %
Double Excitation Contribution : 2.4956 %
||T1||/||T2|| : 6.2506
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 | | 0.973353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048947 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042937 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032523 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033068 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.048447 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2856 %
Double Excitation Contribution : 3.7144 %
||T1||/||T2|| : 5.0914
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 | | 0.962278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039198 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.045305 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069080 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.040340 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.042674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038546
*******************************************************************************
--------------------------
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 0.4177508699 11.3675794241
2 0.6010446593 16.3552571502
3 0.8503425127 23.1389968233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.762081216849538
@@ 3 2 -457.578787427468342
@@ 3 3 -457.329489574013564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2140 %
Double Excitation Contribution (+/-): 0.1637 % / 0.6223 %
||T1||/||T2|| : 11.2352
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 | | 0.989885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028735 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031162 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0744 % / 0.4496 %
||T1||/||T2|| : 13.7776
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 | | 0.967128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021840 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015334 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016946 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1278 % / 0.7787 %
||T1||/||T2|| : 10.4557
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 | | 0.201543 |
| 1 3 | 3 1 | 10 | | 0.951022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019925 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.026089 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
*******************************************************************************
--------------------------
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 0.8410561606 22.8863023289
2 0.8420997527 22.9146999139
3 0.9605297981 26.1373453822
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.338775926095707
@@ 4 2 -457.337732334016152
@@ 4 3 -457.219302288585027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3088 %
Double Excitation Contribution : 2.6912 %
||T1||/||T2|| : 6.0132
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 | | -0.694566 |
| 3 2 | 1 1 | 3 | | 0.694565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007527 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019893 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007527 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009752 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009752 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024016 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.006724 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019893 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024016 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.006724 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.006822 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014528 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014533 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009190 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030398 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030398 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.012712 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021320 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021320 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009043 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010644 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030398 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021320 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.006822 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014528 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014533 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.012712 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009043 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009190 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030398 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021320 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010644 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029674 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014758 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008739 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029674 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019140 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023672 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014758 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008739 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029674 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029674 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019140 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019140 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019140 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023672 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023672 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023672 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021575 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018898 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.006976 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021575 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010276 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018898 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021574 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.024567 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007128 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012278 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018898 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021574 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014006 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010276 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018898 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010069 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.024567 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007444 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012278 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014006 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.024567 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.006976 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.024567 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010069 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007128 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007444 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012278 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.006562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1235 %
Double Excitation Contribution : 2.8765 %
||T1||/||T2|| : 5.8107
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 | | 0.695212 |
| 3 2 | 1 1 | 3 | | 0.695211 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.046944 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.034538 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.034538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3417 %
Double Excitation Contribution : 2.6583 %
||T1||/||T2|| : 6.0513
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 | | 0.695157 |
| 3 2 | 2 1 | 4 | | -0.695157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012904 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012904 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009116 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009116 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007531 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.014809 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015762 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032505 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009214 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032505 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011134 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026196 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030057 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030057 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032505 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030057 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007531 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.014809 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011134 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015762 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026196 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032505 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030057 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009214 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014315 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014315 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016113 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007467 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013609 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014315 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014316 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016113 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016113 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016113 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007467 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013609 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007467 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007467 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013609 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013609 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023239 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008273 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.011823 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011546 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008004 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023239 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023712 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010331 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011502 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012246 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009728 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023124 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008462 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010372 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014737 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.012937 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007433 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.019955 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023712 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.008724 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008004 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022349 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010331 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023239 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006844 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023712 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010372 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008724 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010331 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008273 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010331 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006844 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022349 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011502 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012246 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023239 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009728 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023124 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023712 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010372 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008462 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010372 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014737 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.011823 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.012937 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.019955 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007433 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.006522
*******************************************************************************
--------------------------
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 0.8061569320 21.9366460100
2 0.8415646210 22.9001382386
3 0.9190088322 25.0075024254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.373675154727380
@@ 4 2 -457.338267465753916
@@ 4 3 -457.260823254517163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.0942 % / 0.5077 %
||T1||/||T2|| : 12.8512
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 | | 0.700281 |
| 3 2 | 1 1 | 3 | | 0.700281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003516 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009442 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003516 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004713 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004615 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004713 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011169 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003254 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004615 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009442 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011169 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003254 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006749 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008281 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007178 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007734 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006254 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005128 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014850 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003338 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005721 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005930 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007798 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003393 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004652 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010662 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003837 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003125 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003739 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004968 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005128 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014850 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003338 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004652 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010662 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006749 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008281 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005721 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003837 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007178 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005930 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003125 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007734 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007798 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003739 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006254 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004968 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003393 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007851 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007507 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004703 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014040 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.014368 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004594 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004611 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007507 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004703 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.014367 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007851 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009603 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003113 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009603 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006340 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011618 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004594 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003113 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008553 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011618 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004611 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004358 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004032 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004403 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010958 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006264 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006021 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009447 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004517 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003475 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003411 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012875 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.003953 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004502 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003113 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006545 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003117 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003930 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004032 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004403 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010958 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006909 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006264 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006021 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009447 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003691 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006571 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005120 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003851 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006025 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004517 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003475 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003931 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003411 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006909 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006571 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004358 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012875 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005120 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003691 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004502 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003113 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003851 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.003953 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006545 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006025 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0900 %
Double Excitation Contribution (+/-): 0.1231 % / 0.7869 %
||T1||/||T2|| : 10.4352
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 | | 0.701268 |
| 3 2 | 1 1 | 3 | | -0.701268 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.030615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4797 %
Double Excitation Contribution (+/-): 0.0622 % / 0.4581 %
||T1||/||T2|| : 13.8269
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 | | 0.695640 |
| 3 2 | 2 1 | 4 | | 0.695640 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016607 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014427
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 : -458.1798320867193866
Iter. 1: Coupled cluster CC3 energy : -458.1817152931243413
Iter. 2: Coupled cluster CC3 energy : -458.1818457804681657
Iter. 3: Coupled cluster CC3 energy : -458.1818605021065309
Iter. 4: Coupled cluster CC3 energy : -458.1818605157997126
Iter. 5: Coupled cluster CC3 energy : -458.1818606181905125
Iter. 6: Coupled cluster CC3 energy : -458.1818605895704195
Iter. 7: Coupled cluster CC3 energy : -458.1818605845203933
CC3 energy converged to within 0.10D-07 is -458.181860584520
Final 2-norm of the CC vector function: 2.21555793D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1798320867
Total CC3 energy: -458.1818605845
+--------------------------------------------+
! 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= 0.842100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6007184614 16.3463808545
2 0.8107824014 22.0625114340
3 0.8398086029 22.8523545574
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.581142123146151
@@ 1 2 -457.371078183164400
@@ 1 3 -457.342051981580823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5488 %
Double Excitation Contribution : 5.4512 %
||T1||/||T2|| : 4.1647
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 | | 0.969274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090298 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060353 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071021 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060353 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071021 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047864 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4849 %
Double Excitation Contribution : 4.5151 %
||T1||/||T2|| : 4.5987
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 | | 0.884343 |
| 2 2 | 1 1 | 17 | | 0.259053 |
| 3 3 | 1 1 | 20 | | 0.259053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084499 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048487 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045544 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045544 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048487 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045544 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1717 %
Double Excitation Contribution : 2.8283 %
||T1||/||T2|| : 5.8614
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 | | -0.695344 |
| 3 3 | 1 1 | 20 | | 0.695344 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.034054 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.036900 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.034054 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.036900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033635
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= 0.839809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600719 16.346386
2 0.810783 22.062538
3 0.839811 22.852408
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 -457.342050025931144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5488 %
Double Excitation Contribution : 5.4512 %
||T1||/||T2|| : 4.1647
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 | | 0.969274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090298 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060353 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071021 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060353 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071021 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047864 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4849 %
Double Excitation Contribution : 4.5151 %
||T1||/||T2|| : 4.5987
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 | | 0.884343 |
| 2 2 | 1 1 | 17 | | 0.259053 |
| 3 3 | 1 1 | 20 | | 0.259053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084499 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048487 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045544 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045544 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048487 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045544 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1717 %
Double Excitation Contribution : 2.8283 %
||T1||/||T2|| : 5.8614
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 | | -0.695344 |
| 3 3 | 1 1 | 20 | | 0.695344 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.034054 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.036900 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.034054 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.036900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033635
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= 0.810783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600733 16.346790
2 0.810800 22.062996
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.371060377187575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5548 %
Double Excitation Contribution : 5.4452 %
||T1||/||T2|| : 4.1671
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 | | 0.969306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090243 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060296 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.070986 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060296 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.070986 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047842 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4880 %
Double Excitation Contribution : 4.5120 %
||T1||/||T2|| : 4.6003
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 | | 0.884370 |
| 2 2 | 1 1 | 17 | | 0.259040 |
| 3 3 | 1 1 | 20 | | 0.259040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084473 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048471 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045529 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045529 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048471 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045529 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042483
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600818 16.349100
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.581042196181556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5952 %
Double Excitation Contribution : 5.4048 %
||T1||/||T2|| : 4.1836
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 | | 0.969513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.089897 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.059908 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.070732 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.059908 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.070732 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047668 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046496
--------------------------
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= 0.777839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5860575817 15.9474380260
2 0.7264541347 19.7678225715
3 0.7766459631 21.1336116967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.595803002774858
@@ 1 2 -457.455406449772624
@@ 1 3 -457.405214621432037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.2416 % / 1.2179 %
||T1||/||T2|| : 8.2168
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 | | 0.979135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040527 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.031043 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035189 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.031043 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3862 %
Double Excitation Contribution (+/-): 0.1186 % / 0.4952 %
||T1||/||T2|| : 12.7253
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 | | 0.820158 |
| 2 2 | 1 1 | 17 | | -0.372384 |
| 3 3 | 1 1 | 20 | | -0.372384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1233 % / 0.5755 %
||T1||/||T2|| : 11.9201
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 | | 0.505248 |
| 2 2 | 1 1 | 17 | | 0.585784 |
| 3 3 | 1 1 | 20 | | 0.585779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006735 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006411 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010191 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009102 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.004113 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004221 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013262 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005959 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003702 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006667 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007908 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003836 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.005341 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.007387 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005382 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004252 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005192 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012454 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006691 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012585 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003816 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008207 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006381 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005505 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003461 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006325 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004287 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005958 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003702 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006667 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007908 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003835 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.005341 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.007387 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005382 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004252 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005192 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012454 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006691 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012585 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003816 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008207 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006381 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005505 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003461 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006325 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004287 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012324 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003633 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003633 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005207 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007080 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004606 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.011051 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007370 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005956 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011863 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005079 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005935 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008470 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007859 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011867 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003352 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003353 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008415 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013839 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005668 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004783 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003836 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011863 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005505 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011867 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003461 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004783 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006859 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004417 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.007021 |
| 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003489 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010403 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004042 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.007021 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010403 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009919 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004042 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007080 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004606 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.011051 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003835 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011862 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005505 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011867 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003461 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004783 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007370 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005956 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011862 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005079 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005934 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008470 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007859 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011867 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003352 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003353 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008415 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013839 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005668 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004783 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.007021 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010403 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004042 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006859 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004417 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.007021 |
| 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003489 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010403 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004042 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003344
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= 0.776646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586057 15.947415
2 0.726454 19.767832
3 0.776646 21.133620
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 -457.405214305064078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.2416 % / 1.2179 %
||T1||/||T2|| : 8.2168
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 | | 0.979135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040527 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.031043 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035189 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.031043 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3862 %
Double Excitation Contribution (+/-): 0.1186 % / 0.4952 %
||T1||/||T2|| : 12.7252
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 | | 0.820160 |
| 2 2 | 1 1 | 17 | | -0.372381 |
| 3 3 | 1 1 | 20 | | -0.372381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1233 % / 0.5755 %
||T1||/||T2|| : 11.9202
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 | | 0.505245 |
| 2 2 | 1 1 | 17 | | 0.585786 |
| 3 3 | 1 1 | 20 | | 0.585780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006735 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006411 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010191 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009102 |
| 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.004113 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004221 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013262 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005959 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003702 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006667 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007908 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003836 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.005341 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.007387 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005382 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004252 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005192 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012454 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006691 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012585 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003816 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008207 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006381 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005505 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003461 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006325 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004287 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005958 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003702 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006667 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007908 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003835 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.005341 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.007387 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005382 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004252 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005192 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012454 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006691 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012585 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003816 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008207 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006381 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005505 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003461 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006325 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004287 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012324 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003633 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003633 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005207 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007080 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004606 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.011051 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007370 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005956 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011863 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005079 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005934 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008470 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007859 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011867 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003352 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003353 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008415 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013839 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005668 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004783 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003836 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011863 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005505 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011867 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003461 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004783 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006859 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004417 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.007021 |
| 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003489 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010403 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004042 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.007021 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010403 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009919 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004042 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007080 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004606 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.011051 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003835 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011862 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005505 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011867 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003461 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004783 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007370 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005956 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011862 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005079 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005934 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008470 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007859 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011867 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003352 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003353 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008415 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013839 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005668 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004783 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.007021 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010403 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004042 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006859 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004417 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.007021 |
| 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003489 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010403 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004042 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003344
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= 0.726454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586072 15.947828
2 0.726469 19.768236
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.455391240529480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5430 %
Double Excitation Contribution (+/-): 0.2412 % / 1.2159 %
||T1||/||T2|| : 8.2239
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 | | 0.979152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040491 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030997 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035165 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030997 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3863 %
Double Excitation Contribution (+/-): 0.1186 % / 0.4952 %
||T1||/||T2|| : 12.7253
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 | | 0.820160 |
| 2 2 | 1 1 | 17 | | -0.372382 |
| 3 3 | 1 1 | 20 | | -0.372382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015668
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586116 15.949032
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.595744432353854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.2399 % / 1.2103 %
||T1||/||T2|| : 8.2437
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 | | 0.979196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040391 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030880 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035088 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030880 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
*******************************************************************************
--------------------------
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= 0.883749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4320633692 11.7570423430
2 0.6486984185 17.6519819011
3 0.8824741814 24.0133440048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.749797215296383
@@ 2 2 -457.533162166062255
@@ 2 3 -457.299386403145604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution : 3.1687 %
||T1||/||T2|| : 5.5280
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 | | 0.980872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059967 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.086095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution : 2.6477 %
||T1||/||T2|| : 6.0637
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 | | 0.972567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050291 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043786 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033529 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033408 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051390 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9902 %
Double Excitation Contribution : 4.0098 %
||T1||/||T2|| : 4.8927
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 | | 0.960264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047638 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042590 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.071616 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041870 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
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= 0.882474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432064 11.757052
2 0.648699 17.652008
3 0.882475 24.013359
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 -457.299385857907680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution : 3.1687 %
||T1||/||T2|| : 5.5280
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 | | 0.980872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059967 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.086095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution : 2.6477 %
||T1||/||T2|| : 6.0637
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 | | 0.972567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050291 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043786 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033529 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033408 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051390 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9902 %
Double Excitation Contribution : 4.0098 %
||T1||/||T2|| : 4.8927
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 | | 0.960264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047638 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042590 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.071616 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041870 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
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= 0.648699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432169 11.759911
2 0.648876 17.656801
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= 0.648876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432169 11.759910
2 0.648875 17.656798
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 -457.532985187756537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8541 %
Double Excitation Contribution : 3.1459 %
||T1||/||T2|| : 5.5486
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 | | 0.980995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059582 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.085699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3635 %
Double Excitation Contribution : 2.6365 %
||T1||/||T2|| : 6.0769
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 | | 0.972634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050175 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043718 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033495 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033351 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051184 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432258 11.762329
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.749602949073960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8721 %
Double Excitation Contribution : 3.1279 %
||T1||/||T2|| : 5.5651
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 | | 0.981089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059282 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.085379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035372
*******************************************************************************
--------------------------
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= 0.850343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4168535824 11.3431629912
2 0.5995284584 16.3139992253
3 0.8494156833 23.1137765129
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.765007002074185
@@ 2 2 -457.582332126158747
@@ 2 3 -457.332444901196368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.1801 % / 0.6819 %
||T1||/||T2|| : 10.7247
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 | | 0.989422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020306 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030901 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4742 %
||T1||/||T2|| : 13.4299
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 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022608 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017181 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015732 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8435 %
||T1||/||T2|| : 10.0417
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 | | 0.202992 |
| 1 2 | 3 1 | 9 | | 0.949891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027330 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021617 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.028322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
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= 0.849416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416853 11.343159
2 0.599529 16.314012
3 0.849416 23.113777
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 -457.332444891867397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.1801 % / 0.6819 %
||T1||/||T2|| : 10.7247
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 | | 0.989422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020306 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030901 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4742 %
||T1||/||T2|| : 13.4299
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 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022608 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017181 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015732 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8435 %
||T1||/||T2|| : 10.0417
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 | | 0.202991 |
| 1 2 | 3 1 | 9 | | 0.949891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027330 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021617 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.028322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
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= 0.599529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416955 11.345934
2 0.599695 16.318526
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= 0.599695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416955 11.345934
2 0.599695 16.318524
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 -457.582165846157864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.1786 % / 0.6769 %
||T1||/||T2|| : 10.7651
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 | | 0.989468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020157 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030723 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4508 %
Double Excitation Contribution (+/-): 0.0768 % / 0.4724 %
||T1||/||T2|| : 13.4563
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 | | 0.966966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022549 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017160 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015706 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014822
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417025 11.347830
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.764835494020701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1777 % / 0.6735 %
||T1||/||T2|| : 10.7928
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 | | 0.989492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020052 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030590 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
*******************************************************************************
--------------------------
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= 0.883749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4320633692 11.7570423430
2 0.6486984185 17.6519819011
3 0.8824741814 24.0133440048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.749797215296383
@@ 3 2 -457.533162166062255
@@ 3 3 -457.299386403145661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution : 3.1687 %
||T1||/||T2|| : 5.5280
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 | | 0.980872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059967 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.086095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution : 2.6477 %
||T1||/||T2|| : 6.0637
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 | | 0.972567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051390 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043786 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033408 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033529 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050291 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9902 %
Double Excitation Contribution : 4.0098 %
||T1||/||T2|| : 4.8927
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 | | 0.960264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042590 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.047638 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.071616 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041870 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
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= 0.882474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432064 11.757052
2 0.648699 17.652008
3 0.882475 24.013359
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 -457.299385857907680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution : 3.1687 %
||T1||/||T2|| : 5.5280
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 | | 0.980872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059967 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.086095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3523 %
Double Excitation Contribution : 2.6477 %
||T1||/||T2|| : 6.0637
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 | | 0.972567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051390 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043786 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033408 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033529 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050291 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9902 %
Double Excitation Contribution : 4.0098 %
||T1||/||T2|| : 4.8927
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 | | 0.960264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042590 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.047638 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.071616 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041870 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
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= 0.648699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432169 11.759911
2 0.648876 17.656801
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= 0.648876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432169 11.759910
2 0.648875 17.656798
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 -457.532985187756537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8541 %
Double Excitation Contribution : 3.1459 %
||T1||/||T2|| : 5.5486
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 | | 0.980995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059582 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.085699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3635 %
Double Excitation Contribution : 2.6365 %
||T1||/||T2|| : 6.0769
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 | | 0.972634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051184 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043718 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033351 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033495 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050175 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432258 11.762329
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.749602949073960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8721 %
Double Excitation Contribution : 3.1279 %
||T1||/||T2|| : 5.5651
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 | | 0.981089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059282 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.085379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035372
*******************************************************************************
--------------------------
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= 0.850343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4168535824 11.3431629912
2 0.5995284584 16.3139992253
3 0.8494156833 23.1137765129
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.765007002074185
@@ 3 2 -457.582332126158747
@@ 3 3 -457.332444901196368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.1801 % / 0.6819 %
||T1||/||T2|| : 10.7247
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 | | 0.989422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030901 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032932 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4742 %
||T1||/||T2|| : 13.4299
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 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022608 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015732 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017181 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8435 %
||T1||/||T2|| : 10.0417
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 | | 0.202992 |
| 1 3 | 3 1 | 10 | | 0.949891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021617 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027330 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.028322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
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= 0.849416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416853 11.343159
2 0.599529 16.314012
3 0.849416 23.113777
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 -457.332444891867397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.1801 % / 0.6819 %
||T1||/||T2|| : 10.7247
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 | | 0.989422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030901 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032932 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4742 %
||T1||/||T2|| : 13.4299
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 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022608 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015732 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017181 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8435 %
||T1||/||T2|| : 10.0417
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 | | 0.202991 |
| 1 3 | 3 1 | 10 | | 0.949891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021617 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027330 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.028322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
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= 0.599529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416955 11.345934
2 0.599695 16.318526
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= 0.599695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416955 11.345934
2 0.599695 16.318524
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 -457.582165846157864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.1786 % / 0.6769 %
||T1||/||T2|| : 10.7651
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 | | 0.989468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030723 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032785 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4508 %
Double Excitation Contribution (+/-): 0.0768 % / 0.4724 %
||T1||/||T2|| : 13.4563
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 | | 0.966966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022549 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015706 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017160 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014822
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417025 11.347830
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.764835494020701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1488 %
Double Excitation Contribution (+/-): 0.1777 % / 0.6735 %
||T1||/||T2|| : 10.7928
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 | | 0.989492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030590 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032676 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018452
*******************************************************************************
--------------------------
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= 0.960530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8390844189 22.8326485074
2 0.8396830709 22.8489386580
3 0.9587231053 26.0881827693
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.342776165615930
@@ 4 2 -457.342177513579657
@@ 4 3 -457.223137479218167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1537 %
Double Excitation Contribution : 2.8463 %
||T1||/||T2|| : 5.8423
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 | | -0.693887 |
| 3 2 | 1 1 | 3 | | 0.693887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007794 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020179 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007794 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010152 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010152 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024624 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020179 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024625 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007349 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014912 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014907 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009454 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030891 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030891 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013245 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021681 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021681 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009307 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010775 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030891 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021681 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007349 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014912 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014907 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013245 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009307 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009454 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030891 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021681 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010775 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030104 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018251 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009590 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030104 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020074 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023984 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018251 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009590 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030104 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030104 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020074 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020074 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020074 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023984 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023984 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023984 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022204 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019560 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007390 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022204 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010616 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019560 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022204 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025184 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006867 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007569 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012689 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019560 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022204 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014494 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010616 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019560 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010322 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025184 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007790 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012689 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014494 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025184 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007390 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025184 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010322 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007569 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007790 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006867 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012689 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.006748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6001 %
Double Excitation Contribution : 3.3999 %
||T1||/||T2|| : 5.3303
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 | | 0.693295 |
| 3 2 | 1 1 | 3 | | 0.693295 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.069495 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.037132 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2268 %
Double Excitation Contribution : 2.7732 %
||T1||/||T2|| : 5.9211
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 | | 0.694521 |
| 3 2 | 2 1 | 4 | | -0.694520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.013004 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.013004 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009062 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009062 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.008005 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015272 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.016067 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033049 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009449 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033049 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011477 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026908 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030676 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030676 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033049 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030676 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.008005 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015272 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011477 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.016067 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026908 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033049 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030676 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009449 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.015128 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.015128 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016335 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007636 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013550 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.015128 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.015128 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016335 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016335 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016335 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007636 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013550 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007636 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007636 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013550 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013550 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023855 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008397 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012015 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011599 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008249 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023855 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024453 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010858 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011882 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012375 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009821 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023539 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008421 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010466 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014841 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013046 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007567 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020108 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024453 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009520 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008249 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022737 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010858 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023855 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007061 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024453 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010466 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009520 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010858 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008397 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010858 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007061 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022737 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011882 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012375 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023855 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009821 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023539 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024453 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010466 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008421 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010466 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014841 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012015 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013046 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020108 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007567 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006661
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= 0.958723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839086 22.832684
2 0.839685 22.848991
3 0.958724 26.088219
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 -457.223136139830274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1537 %
Double Excitation Contribution : 2.8463 %
||T1||/||T2|| : 5.8423
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 | | -0.693887 |
| 3 2 | 1 1 | 3 | | 0.693887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007794 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020179 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007794 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010152 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010152 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024625 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020179 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024625 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007349 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014912 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014907 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009454 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030891 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030891 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013245 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021681 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021681 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009307 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010775 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030891 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021681 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007349 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014912 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014907 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013245 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009307 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009454 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030891 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021681 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010775 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030104 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018251 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009590 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030104 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020074 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023984 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018251 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009590 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030104 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030104 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020074 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020074 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020074 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023984 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023984 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023984 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022204 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019560 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007390 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022204 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010616 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019560 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022204 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025184 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006867 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007569 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012689 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019560 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022204 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014494 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010616 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019560 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010322 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025184 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007790 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012689 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014494 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025184 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007390 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025184 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010322 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007569 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007790 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006867 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012689 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.006748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6001 %
Double Excitation Contribution : 3.3999 %
||T1||/||T2|| : 5.3303
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 | | 0.693295 |
| 3 2 | 1 1 | 3 | | 0.693295 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.069495 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.037132 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2268 %
Double Excitation Contribution : 2.7732 %
||T1||/||T2|| : 5.9211
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 | | 0.694521 |
| 3 2 | 2 1 | 4 | | -0.694521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.013004 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.013004 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009062 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009062 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.008005 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015272 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.016067 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033049 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009449 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033049 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011477 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026908 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030676 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030676 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033049 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030676 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.008005 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015272 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011477 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.016067 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026908 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033049 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030676 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009449 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.015128 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.015128 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016335 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007636 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013550 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.015128 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.015128 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016335 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016335 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016335 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007636 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013550 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007636 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007636 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013550 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013550 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023855 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008397 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012016 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011599 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008249 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023855 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024453 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010858 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011883 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012375 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009821 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023539 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008421 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010466 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014841 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013046 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007567 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020108 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024453 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009520 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008249 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022737 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010858 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023855 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007061 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024453 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010466 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009520 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010858 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008397 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010858 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007061 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022737 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011883 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012375 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023855 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009821 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023539 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024453 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010466 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008421 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010466 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014841 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012016 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013046 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020108 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007567 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.006661
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= 0.839685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839175 22.835112
2 0.839811 22.852420
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= 0.839811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839175 22.835110
2 0.839811 22.852417
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.342049689872340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1597 %
Double Excitation Contribution : 2.8403 %
||T1||/||T2|| : 5.8487
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 | | -0.693911 |
| 3 2 | 1 1 | 3 | | 0.693910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007783 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007783 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010135 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010135 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024604 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020164 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024604 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007336 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014895 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014895 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009442 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030864 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030864 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013227 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021663 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021663 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009293 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010769 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030865 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021663 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007336 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014895 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014895 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013227 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009293 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009442 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030865 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021663 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010769 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030069 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018166 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009575 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030069 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020049 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023975 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018166 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009575 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030069 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030069 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020049 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020049 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020049 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023975 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023975 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023975 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022178 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019541 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007378 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022178 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010606 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019541 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022178 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025158 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006856 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007551 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012679 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019541 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022178 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014461 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010606 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019541 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010316 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025158 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007782 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012679 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014461 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025158 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007378 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025158 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010316 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007551 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007782 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006856 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012679 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.006741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6338 %
Double Excitation Contribution : 3.3662 %
||T1||/||T2|| : 5.3579
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 | | 0.693423 |
| 3 2 | 1 1 | 3 | | 0.693423 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.067907 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.036799 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.036799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839175 22.835121
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.342685296274226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1597 %
Double Excitation Contribution : 2.8403 %
||T1||/||T2|| : 5.8487
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 | | -0.693911 |
| 3 2 | 1 1 | 3 | | 0.693910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007783 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020164 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007783 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010135 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010135 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024604 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020164 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024604 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007336 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014895 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014895 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009442 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030864 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030864 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013227 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021663 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021663 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009293 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010769 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030865 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021663 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007336 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014895 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014895 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013227 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009293 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009442 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030865 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021663 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010769 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030069 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018166 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009575 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030069 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020049 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023975 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018166 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009575 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030069 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030069 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020049 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020049 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020049 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023975 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023975 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023975 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022178 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019541 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007378 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022178 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010606 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019541 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022178 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025158 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006856 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007551 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012679 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019541 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022178 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014461 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010606 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019541 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010316 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025158 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007782 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012679 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014461 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025158 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007378 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025158 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010316 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007551 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007782 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006856 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012679 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.006741
*******************************************************************************
--------------------------
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= 0.919009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8041777834 21.8827906369
2 0.8391203082 22.8336251059
3 0.9173845023 24.9633021598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.377682801133574
@@ 4 2 -457.342740276279415
@@ 4 3 -457.264476082240549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3567 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5463 %
||T1||/||T2|| : 12.4274
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 | | 0.700075 |
| 3 2 | 1 1 | 3 | | 0.700075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004562 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.1464 % / 1.0350 %
||T1||/||T2|| : 9.1456
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 | | 0.700276 |
| 3 2 | 1 1 | 3 | | -0.700276 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.051229 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022635 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022466 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.0646 % / 0.4780 %
||T1||/||T2|| : 13.5391
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 | | 0.695411 |
| 3 2 | 2 1 | 4 | | 0.695411 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016818 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014732
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= 0.917385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804179 21.882815
2 0.839121 22.833653
3 0.917385 24.963327
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 -457.264475178404609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3567 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5463 %
||T1||/||T2|| : 12.4274
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 | | 0.700075 |
| 3 2 | 1 1 | 3 | | 0.700075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004562 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.1464 % / 1.0350 %
||T1||/||T2|| : 9.1456
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 | | 0.700276 |
| 3 2 | 1 1 | 3 | | -0.700276 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.051229 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022635 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022466 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.0646 % / 0.4780 %
||T1||/||T2|| : 13.5391
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 | | 0.695411 |
| 3 2 | 2 1 | 4 | | 0.695411 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016818 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014732
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= 0.839121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804221 21.883957
2 0.839214 22.836180
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.342646379922712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3567 %
Double Excitation Contribution (+/-): 0.0971 % / 0.5463 %
||T1||/||T2|| : 12.4274
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 | | 0.700075 |
| 3 2 | 1 1 | 3 | | 0.700075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004563 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8332 %
Double Excitation Contribution (+/-): 0.1458 % / 1.0211 %
||T1||/||T2|| : 9.2034
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 | | 0.700337 |
| 3 2 | 1 1 | 3 | | -0.700337 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.050115 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022508 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022304 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021604
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804267 21.885210
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.377593887081218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3581 %
Double Excitation Contribution (+/-): 0.0969 % / 0.5450 %
||T1||/||T2|| : 12.4413
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 | | 0.700082 |
| 3 2 | 1 1 | 3 | | 0.700082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003624 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009615 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003624 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004888 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004622 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004888 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011465 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003223 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004622 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009615 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011465 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003223 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003246 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007308 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008553 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007363 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007848 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006407 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005034 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015076 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003399 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006053 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006061 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007996 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003368 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004570 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010810 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003958 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003259 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003788 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005167 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005034 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015076 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003399 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004570 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010810 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003246 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007308 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008553 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006053 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003958 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007363 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006061 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003259 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007848 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007996 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003788 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006407 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005167 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003368 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008021 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009270 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005342 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014312 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015229 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004599 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004680 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009270 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005342 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015229 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008021 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010078 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003397 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010078 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006480 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011908 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004599 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003397 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008731 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011908 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004680 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004567 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004074 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004393 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011211 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006423 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006212 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009709 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004566 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003563 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003772 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013296 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004092 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004559 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003287 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006845 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003248 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003937 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004074 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004393 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011211 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007086 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006423 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006212 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009709 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003672 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006619 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005221 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003914 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006179 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004566 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003563 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003937 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003772 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007086 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006619 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004567 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013296 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005221 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003672 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004559 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003287 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003914 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004092 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006845 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006179 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003205
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.0196401637
Total MP2 energy: -458.1647754663
Total CC2 energy: -458.1650568071
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6121129 | 16.65644 | 134343.262 | 97.04 |
| ^1A1 | 2 | 0.8224329 | 22.37954 | 180503.153 | 97.87 |
| ^1A1 | 3 | 0.8472317 | 23.05435 | 185945.857 | 98.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5956156 | 16.20752 | 130722.512 | 99.14 |
| ^3A1 | 2 | 0.7312584 | 19.89855 | 160492.672 | 99.68 |
| ^3A1 | 3 | 0.7821011 | 21.28205 | 171651.358 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4364804 | 11.87724 | 95796.369 | 98.02 |
| ^1B1 | 2 | 0.6542012 | 17.80172 | 143580.565 | 98.55 |
| ^1B1 | 3 | 0.8925985 | 24.28884 | 195902.722 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4203389 | 11.43800 | 92253.721 | 99.41 |
| ^3B1 | 2 | 0.6031321 | 16.41206 | 132372.198 | 99.67 |
| ^3B1 | 3 | 0.8579824 | 23.34689 | 188305.361 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4364804 | 11.87724 | 95796.369 | 98.02 |
| ^1B2 | 2 | 0.6542012 | 17.80172 | 143580.565 | 98.55 |
| ^1B2 | 3 | 0.8925985 | 24.28884 | 195902.722 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4203389 | 11.43800 | 92253.721 | 99.41 |
| ^3B2 | 2 | 0.6031321 | 16.41206 | 132372.198 | 99.67 |
| ^3B2 | 3 | 0.8579824 | 23.34689 | 188305.361 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8469163 | 23.04577 | 185876.645 | 98.63 |
| ^1A2 | 2 | 0.8472320 | 23.05436 | 185945.935 | 98.58 |
| ^1A2 | 3 | 0.9666248 | 26.30320 | 212149.613 | 98.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8095706 | 22.02954 | 177680.214 | 99.64 |
| ^3A2 | 2 | 0.8490004 | 23.10248 | 186334.044 | 99.58 |
| ^3A2 | 3 | 0.9225976 | 25.10516 | 202486.772 | 99.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5529438627
2 ^1A1 -457.3426239223
3 ^1A1 -457.3178251365
1 ^3A1 -457.5694412108
2 ^3A1 -457.4337983811
3 ^3A1 -457.3829556675
1 ^1B1 -457.7285764302
2 ^1B1 -457.5108556117
3 ^1B1 -457.2724583222
1 ^3B1 -457.7447179216
2 ^3B1 -457.5619246912
3 ^3B1 -457.3070744459
1 ^1B2 -457.7285764302
2 ^1B2 -457.5108556117
3 ^1B2 -457.2724583222
1 ^3B2 -457.7447179216
2 ^3B2 -457.5619246912
3 ^3B2 -457.3070744459
1 ^1A2 -457.3181404874
2 ^1A2 -457.3178247805
3 ^1A2 -457.1984320357
1 ^3A2 -457.3554861786
2 ^3A2 -457.3160564255
3 ^3A2 -457.2424591824
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1650568071
Total CCSD energy: -458.1798320867
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6016771 | 16.37247 | 132052.850 | 95.13 |
| ^1A1 | 2 | 0.8119363 | 22.09391 | 178199.417 | 95.82 |
| ^1A1 | 3 | 0.8420996 | 22.91470 | 184819.507 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5867107 | 15.96521 | 128768.120 | 98.70 |
| ^3A1 | 2 | 0.7275255 | 19.79698 | 159673.385 | 99.42 |
| ^3A1 | 3 | 0.7778392 | 21.16608 | 170715.963 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4331013 | 11.78528 | 95054.739 | 97.11 |
| ^1B1 | 2 | 0.6506230 | 17.70435 | 142795.252 | 97.50 |
| ^1B1 | 3 | 0.8837488 | 24.04803 | 193960.450 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4177509 | 11.36758 | 91685.717 | 99.21 |
| ^3B1 | 2 | 0.6010447 | 16.35526 | 131914.054 | 99.48 |
| ^3B1 | 3 | 0.8503425 | 23.13900 | 186628.608 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4331013 | 11.78528 | 95054.739 | 97.11 |
| ^1B2 | 2 | 0.6506230 | 17.70435 | 142795.252 | 97.50 |
| ^1B2 | 3 | 0.8837488 | 24.04803 | 193960.450 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4177509 | 11.36758 | 91685.717 | 99.21 |
| ^3B2 | 2 | 0.6010447 | 16.35526 | 131914.054 | 99.48 |
| ^3B2 | 3 | 0.8503425 | 23.13900 | 186628.608 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8410562 | 22.88630 | 184590.489 | 97.31 |
| ^1A2 | 2 | 0.8420998 | 22.91470 | 184819.531 | 97.12 |
| ^1A2 | 3 | 0.9605298 | 26.13735 | 210811.921 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8061569 | 21.93665 | 176930.994 | 99.40 |
| ^3A2 | 2 | 0.8415646 | 22.90014 | 184702.083 | 99.09 |
| ^3A2 | 3 | 0.9190088 | 25.00750 | 201699.123 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5781550247
2 ^1A1 -457.3678957950
3 ^1A1 -457.3377324449
1 ^3A1 -457.5931213567
2 ^3A1 -457.4523066076
3 ^3A1 -457.4019929195
1 ^1B1 -457.7467308267
2 ^1B1 -457.5292090380
3 ^1B1 -457.2960832420
1 ^3B1 -457.7620812168
2 ^3B1 -457.5787874275
3 ^3B1 -457.3294895740
1 ^1B2 -457.7467308267
2 ^1B2 -457.5292090380
3 ^1B2 -457.2960832420
1 ^3B2 -457.7620812168
2 ^3B2 -457.5787874275
3 ^3B2 -457.3294895740
1 ^1A2 -457.3387759261
2 ^1A2 -457.3377323340
3 ^1A2 -457.2193022886
1 ^3A2 -457.3736751547
2 ^3A2 -457.3382674658
3 ^3A2 -457.2608232545
Total SCF energy: -458.0196401637
Total RSTAR energy: -458.1798320867
Total CC3 energy: -458.1818605845
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6008184 | 16.34910 | 131864.393 | 94.60 |
| ^1A1 | 2 | 0.8108002 | 22.06300 | 177950.075 | 95.49 |
| ^1A1 | 3 | 0.8398106 | 22.85241 | 184317.111 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5861162 | 15.94903 | 128637.625 | 98.55 |
| ^3A1 | 2 | 0.7264693 | 19.76824 | 159441.590 | 99.39 |
| ^3A1 | 3 | 0.7766463 | 21.13362 | 170454.154 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4322576 | 11.76233 | 94869.584 | 96.87 |
| ^1B1 | 2 | 0.6488754 | 17.65680 | 142411.687 | 97.36 |
| ^1B1 | 3 | 0.8824747 | 24.01336 | 193680.814 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4170251 | 11.34783 | 91526.427 | 99.15 |
| ^3B1 | 2 | 0.5996947 | 16.31852 | 131617.780 | 99.45 |
| ^3B1 | 3 | 0.8494157 | 23.11378 | 186425.194 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4322576 | 11.76233 | 94869.584 | 96.87 |
| ^1B2 | 2 | 0.6488754 | 17.65680 | 142411.687 | 97.36 |
| ^1B2 | 3 | 0.8824747 | 24.01336 | 193680.814 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4170251 | 11.34783 | 91526.427 | 99.15 |
| ^3B2 | 2 | 0.5996947 | 16.31852 | 131617.780 | 99.45 |
| ^3B2 | 3 | 0.8494157 | 23.11378 | 186425.194 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8391753 | 22.83512 | 184177.685 | 97.16 |
| ^1A2 | 2 | 0.8398109 | 22.85242 | 184317.185 | 96.63 |
| ^1A2 | 3 | 0.9587244 | 26.08822 | 210415.692 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8042667 | 21.88521 | 176516.135 | 99.36 |
| ^3A2 | 2 | 0.8392142 | 22.83618 | 184186.226 | 98.83 |
| ^3A2 | 3 | 0.9173854 | 24.96333 | 201342.822 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.5810421962
2 ^1A1 -457.3710603772
3 ^1A1 -457.3420500259
1 ^3A1 -457.5957444324
2 ^3A1 -457.4553912405
3 ^3A1 -457.4052143051
1 ^1B1 -457.7496029491
2 ^1B1 -457.5329851878
3 ^1B1 -457.2993858579
1 ^3B1 -457.7648354940
2 ^3B1 -457.5821658462
3 ^3B1 -457.3324448919
1 ^1B2 -457.7496029491
2 ^1B2 -457.5329851878
3 ^1B2 -457.2993858579
1 ^3B2 -457.7648354940
2 ^3B2 -457.5821658462
3 ^3B2 -457.3324448919
1 ^1A2 -457.3426852963
2 ^1A2 -457.3420496899
3 ^1A2 -457.2231361398
1 ^3A2 -457.3775938871
2 ^3A2 -457.3426463799
3 ^3A2 -457.2644751784
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.683 46.582
Date and time (Linux) : Thu Jan 16 08:23:45 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 46.65 seconds
Date and time (Linux) : Thu Jan 16 08:23:45 2020
Host name : nazare094.cluster
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