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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:24:28 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 1.200
*******************************************************************
*********** 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 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 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 -0.59491300 -1.51211793 -5.04388250
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
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:24:28 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 -458.606267587 2.47D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997435
@ MULPOP H 0.20; Cl -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.947254819 4.30D-01 -3.41D-01 5 2 2 0
Virial theorem: -V/T = 1.990302
@ MULPOP H -0.78; Cl 0.78;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.962810128 1.13D-01 -1.56D-02 5 2 2 0
Virial theorem: -V/T = 1.991482
@ MULPOP H -0.79; Cl 0.79;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.964193091 1.89D-02 -1.38D-03 5 2 2 0
Virial theorem: -V/T = 1.991322
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 5 -458.964243439 2.47D-03 -5.03D-05 5 2 2 0
Virial theorem: -V/T = 1.991300
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 6 -458.964244265 4.04D-04 -8.26D-07 5 2 2 0
Virial theorem: -V/T = 1.991306
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 7 -458.964244283 9.50D-05 -1.76D-08 5 2 2 0
Virial theorem: -V/T = 1.991305
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 8 -458.964244284 1.44D-05 -1.06D-09 5 2 2 0
Virial theorem: -V/T = 1.991305
@ MULPOP H -0.79; Cl 0.79;
-----------------------------------------------------------------------------
@ 9 -458.964244284 4.43D-07 -2.71D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -458.964244283990 4.43D-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 -104.82292000 -10.61704305 -8.10869942 -1.31893900 -0.70565494
0.21340511 0.49515825 0.79372691 0.96345338 1.17687102
2.04026713 3.41088801 5.68521164
2 B1 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
3 B2 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303
4 A2 0.96345338
E(LUMO) : 0.21340511 au (symmetry 1)
- E(HOMO) : -0.49600220 au (symmetry 3)
------------------------------------------
gap : 0.70940731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.964244283990
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.130910950657
@ Final gradient norm: 0.000000443149
Date and time (Linux) : Thu Jan 16 08:24:28 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 -0.0004 -0.0449 -0.0887 1.1989 0.9638 0.2620 1.4208
2 H :s 0.0001 0.0183 0.0441 -0.5279 -0.4439 -3.0410 0.5133
3 H :pz -0.0001 -0.0098 -0.0178 0.1464 0.0895 0.0169 -0.1100
4 Cl :s 1.0000 0.0023 0.0046 -0.0371 -0.0239 -0.0474 0.0199
5 Cl :s 0.0003 -0.9863 0.0585 -0.2604 -0.1674 -0.2842 0.1195
6 Cl :s 0.0009 0.0145 0.0481 0.4344 -0.7148 -0.1541 0.0568
7 Cl :s 0.0002 -0.0060 -0.0197 -0.1193 -0.1638 2.6295 -1.6959
8 Cl :pz -0.0001 0.0235 0.9892 0.1177 0.0842 0.0205 -0.0239
9 Cl :pz -0.0001 -0.0145 -0.0313 -0.0629 -0.6460 -0.0394 -0.4034
10 Cl :pz -0.0000 0.0029 0.0093 0.0964 0.1198 -0.6976 1.7819
11 Cl :dxx -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
12 Cl :dyy -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930
13 Cl :dzz -0.0002 0.0041 0.0030 0.0159 0.0313 -0.0303 0.1439
Orbital 8 9 10 11 12 13
1 H :s -0.6699 -0.0000 -0.5330 -1.3110 0.4548 13.5555
2 H :s -0.3695 0.0000 -2.7812 0.0959 1.6174 -6.9176
3 H :pz -0.1020 -0.0000 -0.2895 1.5446 0.1979 2.6447
4 Cl :s -0.0847 0.0000 -0.2016 -0.2348 0.0483 -0.7560
5 Cl :s -0.5291 0.0000 -1.3247 -1.5709 -0.3565 -5.1474
6 Cl :s -1.2309 0.0000 -3.0776 -2.9930 -3.2449 -10.0925
7 Cl :s 2.8779 -0.0000 7.1721 3.2628 -3.0912 4.8032
8 Cl :pz -0.1854 -0.0000 0.0080 0.1165 0.0277 1.7106
9 Cl :pz -1.4519 -0.0000 0.4835 -0.3034 -0.0556 6.6831
10 Cl :pz 1.0679 0.0000 -1.7261 -0.6738 0.8196 -2.9462
11 Cl :dxx -0.0056 -0.5000 -0.3672 -0.1390 1.2354 0.4994
12 Cl :dyy -0.0056 0.5000 -0.3672 -0.1390 1.2354 0.4994
13 Cl :dzz -0.4344 -0.0000 0.0196 0.7727 1.1561 -0.8941
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0008 0.0417 0.1779 -0.1727 2.0999
2 Cl :px 0.9999 -0.0054 0.1497 0.0809 -0.4297
3 Cl :px -0.0014 0.9780 1.5684 0.6205 -1.9590
4 Cl :px -0.0004 -0.0037 -1.9432 -0.5472 0.8538
5 Cl :dxz -0.0009 -0.0212 -0.1169 0.8590 1.4168
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0008 0.0417 0.1779 -0.1727 2.0999
2 Cl :py 0.9999 -0.0054 0.1497 0.0809 -0.4297
3 Cl :py -0.0014 0.9780 1.5684 0.6205 -1.9590
4 Cl :py -0.0004 -0.0037 -1.9432 -0.5472 0.8538
5 Cl :dyz -0.0009 -0.0212 -0.1169 0.8590 1.4168
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:24:28 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 -104.8229
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6170
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1087
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0591
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0591
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -459.1079312738987142
Iter. 1: Coupled cluster CC2 energy : -459.1079295111779857
Iter. 2: Coupled cluster CC2 energy : -459.1082100432371362
Iter. 3: Coupled cluster CC2 energy : -459.1082274847909162
Iter. 4: Coupled cluster CC2 energy : -459.1082257574870482
Iter. 5: Coupled cluster CC2 energy : -459.1082258007679684
Iter. 6: Coupled cluster CC2 energy : -459.1082258068763053
CC2 energy converged to within 0.10D-07 is -459.108225806876
Final 2-norm of the CC vector function: 2.65207204D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total MP2 energy: -459.1079312739
Total CC2 energy: -459.1082258069
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6183202832 16.8253507908
2 0.8261558505 22.4808442655
3 0.8463713569 23.0309361768
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.489905523681671
@@ 1 2 -458.282069956368218
@@ 1 3 -458.261854449982195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0133 %
Double Excitation Contribution : 2.9867 %
||T1||/||T2|| : 5.6993
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 | | 0.981945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.067905 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.048899 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.053149 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.048899 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.053149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196991
Printed all double excitations greater than 0.034564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8555 %
Double Excitation Contribution : 2.1445 %
||T1||/||T2|| : 6.7551
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 | | 0.895805 |
| 2 2 | 1 1 | 17 | | -0.252959 |
| 3 3 | 1 1 | 20 | | -0.252963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054290 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.031586 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.031586 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.031333 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.029400 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.029400 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.031333 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.029400 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.029401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution : 1.2242 %
||T1||/||T2|| : 8.9826
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 | | 0.700223 |
| 3 3 | 1 1 | 20 | | -0.700212 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.024689 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.024689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6037604301 16.4291570330
2 0.7338784256 19.9698478036
3 0.7804525818 21.2371950615
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.504465376821827
@@ 1 2 -458.374347381230564
@@ 1 3 -458.327773225059445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1287 %
Double Excitation Contribution (+/-): 0.2114 % / 0.6599 %
||T1||/||T2|| : 10.6664
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 | | 0.982132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030364 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.019990 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.024089 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.025923 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.019990 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.024089 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.025923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6741 %
Double Excitation Contribution (+/-): 0.0821 % / 0.2438 %
||T1||/||T2|| : 17.4877
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 | | 0.787269 |
| 2 2 | 1 1 | 17 | | 0.405201 |
| 3 3 | 1 1 | 20 | | 0.405197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011603 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.013219 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.013218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6096 %
Double Excitation Contribution (+/-): 0.0989 % / 0.2915 %
||T1||/||T2|| : 15.9725
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 | | 0.560295 |
| 1 1 | 3 2 | 11 | | -0.202095 |
| 2 2 | 1 1 | 17 | | -0.559112 |
| 3 3 | 1 1 | 20 | | -0.559123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004874 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003552 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008047 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006648 |
| 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003715 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003151 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003034 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.002993 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.008261 |
| 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003471 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003655 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.004536 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.002825 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007214 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.007557 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003575 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.003945 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.004125 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.004921 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.002987 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.006581 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.008888 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.004642 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.009600 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | -0.003029 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003069 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005556 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004375 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005263 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.002761 |
| 2 1 2 1 | 3 4 1 2 | 19 12 | (+) 183 | -0.002500 |
| 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002614 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005651 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004198 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004030 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.004537 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.002825 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007214 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.007557 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003575 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.003945 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.004125 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.004922 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.002988 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.006581 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.008889 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.004643 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.009600 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | -0.003029 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003069 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005556 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004374 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005263 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.002761 |
| 3 1 3 1 | 3 4 1 2 | 22 12 | (+) 243 | 0.002500 |
| 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002615 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005650 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004199 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004030 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008193 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002924 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002924 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004877 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002998 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005751 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002882 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007888 |
| 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002606 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.005756 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003384 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.008886 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003515 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.003794 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.005277 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003850 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.008492 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.004812 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.008705 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003890 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004165 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003575 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.008887 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005263 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.008492 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.002761 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (+) 364 | -0.002500 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004165 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003531 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004263 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.007119 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003192 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004263 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.007118 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007742 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003192 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002999 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005753 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002882 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007888 |
| 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002607 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003575 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.008887 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005263 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.008492 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.002761 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (+) 400 | -0.002500 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004165 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.005756 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003384 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.008888 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003516 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.003793 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.005279 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003850 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.008492 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.004813 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.008706 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003890 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004166 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004263 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.007119 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003191 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003511 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004263 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.007118 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003191 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.002499
*******************************************************************************
--------------------------
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 0.4300961440 11.7035114218
2 0.6456192966 17.5681947330
3 0.8895505831 24.2059026922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.678129662867775
@@ 2 2 -458.462606510280978
@@ 2 3 -458.218675223731225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0353 %
Double Excitation Contribution : 1.9647 %
||T1||/||T2|| : 7.0639
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 | | 0.987775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.048231 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028040 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.032338 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.062001 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.030772 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5702 %
Double Excitation Contribution : 1.4298 %
||T1||/||T2|| : 8.3029
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 | | 0.978577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.035586 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.029707 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.027588 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034379 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.024162 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.027588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0781 %
Double Excitation Contribution : 1.9219 %
||T1||/||T2|| : 7.1437
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 | | 0.972895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032825 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | -0.028144 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.041944 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.030913 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
*******************************************************************************
--------------------------
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 0.4153970208 11.3035279325
2 0.5929777916 16.1357465163
3 0.8557363890 23.2857716622
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.692828786083055
@@ 2 2 -458.515248015235443
@@ 2 3 -458.252489417923812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3999 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4341 %
||T1||/||T2|| : 12.8706
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 | | 0.992053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019102 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.023843 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.017674 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.015936 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6745 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2566 %
||T1||/||T2|| : 17.4991
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 | | 0.971144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.015787 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013230 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5065 %
Double Excitation Contribution (+/-): 0.1144 % / 0.3791 %
||T1||/||T2|| : 14.1997
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 | | 0.958613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.017611 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | (-) 197 | 0.014061 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.014475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014050
*******************************************************************************
--------------------------
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 0.4300961440 11.7035114218
2 0.6456192966 17.5681947330
3 0.8895505831 24.2059026922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.678129662867775
@@ 3 2 -458.462606510280978
@@ 3 3 -458.218675223731225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0353 %
Double Excitation Contribution : 1.9647 %
||T1||/||T2|| : 7.0639
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 | | 0.987775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048231 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028040 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.032338 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.062001 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.030772 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5702 %
Double Excitation Contribution : 1.4298 %
||T1||/||T2|| : 8.3029
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 | | 0.978577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034379 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.029707 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.027588 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.035586 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.024162 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.027588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0781 %
Double Excitation Contribution : 1.9219 %
||T1||/||T2|| : 7.1437
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 | | 0.972895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | -0.028144 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.032825 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.041944 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.030913 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027726
*******************************************************************************
--------------------------
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 0.4153970208 11.3035279325
2 0.5929777916 16.1357465163
3 0.8557363890 23.2857716622
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.692828786083055
@@ 3 2 -458.515248015235443
@@ 3 3 -458.252489417923812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3999 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4341 %
||T1||/||T2|| : 12.8706
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 | | 0.992053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.023843 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.015936 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025545 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.017674 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6745 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2566 %
||T1||/||T2|| : 17.4991
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 | | 0.971144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.015787 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013230 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5065 %
Double Excitation Contribution (+/-): 0.1144 % / 0.3791 %
||T1||/||T2|| : 14.1997
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 | | 0.958613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | (-) 216 | 0.014061 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.017611 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.014475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8458731768 23.0173800058
2 0.8463711961 23.0309318014
3 0.9535291342 25.9468476257
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.262352630113810
@@ 4 2 -458.261854610775117
@@ 4 3 -458.154696672691784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution : 1.3521 %
||T1||/||T2|| : 8.5415
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 | | 0.697961 |
| 3 2 | 1 1 | 3 | | -0.697953 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024638 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.024638 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.024638 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6112 %
Double Excitation Contribution : 1.3888 %
||T1||/||T2|| : 8.4264
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 | | 0.699623 |
| 3 2 | 1 1 | 3 | | 0.699644 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024669 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6623 %
Double Excitation Contribution : 1.3377 %
||T1||/||T2|| : 8.5880
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 | | 0.698302 |
| 3 2 | 2 1 | 4 | | -0.698306 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.025540 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.025540 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.025540 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023132
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8086145843 22.0035221310
2 0.8480606181 23.0769033128
3 0.9104502279 24.7746109555
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.299611222582200
@@ 4 2 -458.260165188762187
@@ 4 3 -458.197775578974756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6474 %
Double Excitation Contribution (+/-): 0.0853 % / 0.2673 %
||T1||/||T2|| : 16.8109
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 | | 0.700108 |
| 3 2 | 1 1 | 3 | | 0.700108 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199647
Printed all double excitations greater than 0.011876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5914 %
Double Excitation Contribution (+/-): 0.0845 % / 0.3241 %
||T1||/||T2|| : 15.6124
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 | | 0.701502 |
| 3 2 | 1 1 | 3 | | -0.701501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010412 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004099 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008059 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.004100 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003116 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | 0.003765 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005326 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003116 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.008065 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005326 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.008059 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.008065 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.002652 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005692 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006982 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004453 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006956 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004966 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005381 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.006956 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004342 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003493 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006947 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006947 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002661 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003056 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003076 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004462 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003076 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005380 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.006956 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006947 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003076 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002652 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005692 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006982 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004342 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002661 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.004453 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003493 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003055 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.006956 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006947 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003076 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004966 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004461 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.006155 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.008855 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010875 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.006878 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.006194 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006508 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.006155 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003187 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004911 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004314 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.008953 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.006877 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006508 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.006155 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006155 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.005755 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004100 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.003755 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003187 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.004501 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003187 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003187 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.008953 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004314 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004911 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.005942 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.005756 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.004114 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.004501 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004314 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.003067 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004314 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007009 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005662 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002739 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004226 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003791 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005380 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007009 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005723 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004831 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005662 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007009 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003979 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011079 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002783 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004481 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005848 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003185 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.002883 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.002621 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002739 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005662 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003448 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003791 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005381 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007009 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.003661 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005722 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004831 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005662 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.002805 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004036 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005044 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003057 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006103 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003979 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003448 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003661 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.004036 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.004226 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.011079 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005044 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.002805 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004482 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.003057 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002783 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005848 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006103 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003185 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.002883 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.002621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.002557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7267 %
Double Excitation Contribution (+/-): 0.0556 % / 0.2177 %
||T1||/||T2|| : 19.1026
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 | | 0.695654 |
| 3 2 | 2 1 | 4 | | 0.695656 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.011984 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.011984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199727
Printed all double excitations greater than 0.010455
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.1082258068763053
Iter. 1: Coupled cluster CCSD energy : -459.1205966166589860
Iter. 2: Coupled cluster CCSD energy : -459.1228396661897477
Iter. 3: Coupled cluster CCSD energy : -459.1229229199699375
Iter. 4: Coupled cluster CCSD energy : -459.1229137396242663
Iter. 5: Coupled cluster CCSD energy : -459.1229137146208927
Iter. 6: Coupled cluster CCSD energy : -459.1229141903810387
Iter. 7: Coupled cluster CCSD energy : -459.1229141409663725
Iter. 8: Coupled cluster CCSD energy : -459.1229141412417789
CCSD energy converged to within 0.10D-07 is -459.122914141242
Final 2-norm of the CC vector function: 3.92583319D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1082258069
Total CCSD energy: -459.1229141412
+--------------------------------------------+
! 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 0.6076163786 16.5340827308
2 0.8153674220 22.1872761922
3 0.8415210318 22.8989521166
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.515297762626119
@@ 1 2 -458.307546719247568
@@ 1 3 -458.281393109458577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0466 %
Double Excitation Contribution : 4.9534 %
||T1||/||T2|| : 4.3804
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 | | 0.972142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086629 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052991 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.069831 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052991 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.069831 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.045730 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.045730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7536 %
Double Excitation Contribution : 4.2464 %
||T1||/||T2|| : 4.7486
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 | | 0.888092 |
| 2 2 | 1 1 | 17 | | -0.247638 |
| 3 3 | 1 1 | 20 | | -0.247638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.080325 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.041966 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.041966 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.047705 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045657 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045657 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.047705 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045657 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5969 %
Double Excitation Contribution : 2.4031 %
||T1||/||T2|| : 6.3728
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 | | 0.696653 |
| 3 3 | 1 1 | 20 | | -0.696652 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007608 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.006689 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.006243 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.011883 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | 0.011989 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007608 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.006689 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.006243 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.011883 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | -0.011989 |
| 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.026840 |
| 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.016905 |
| 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.016093 |
| 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.006774 |
| 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.026840 |
| 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.016905 |
| 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.016093 |
| 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.006774 |
| 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011904 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010486 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018422 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009275 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.021813 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006779 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014061 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | 0.007214 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | -0.016528 |
| 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007565 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.012356 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | 0.017607 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012093 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.007955 |
| 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | -0.007451 |
| 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | -0.007842 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | -0.009498 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.028938 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | -0.020703 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.017987 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.026324 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.028814 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028143 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019236 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.016611 |
| 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014140 |
| 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013165 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.023450 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.013403 |
| 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | 0.007099 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008974 |
| 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012963 |
| 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011904 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010486 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018422 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009275 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.021813 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006779 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.028938 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | 0.020703 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014061 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | -0.007214 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | -0.016528 |
| 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007565 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.012356 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | 0.017607 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012093 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.007955 |
| 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | 0.007451 |
| 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | -0.007842 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | 0.009498 |
| 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012963 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.013403 |
| 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | -0.007099 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008974 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.017987 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.026324 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.028814 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028143 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019236 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.016611 |
| 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014140 |
| 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013165 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.023450 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | -0.020839 |
| 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | 0.018390 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | 0.020839 |
| 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | -0.018390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.006201
--------------------------
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 0.5944564308 16.1759823335
2 0.7298474726 19.8601599922
3 0.7762229687 21.1221014340
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.528457710479813
@@ 1 2 -458.393066668619156
@@ 1 3 -458.346691172536566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.2192 % / 1.1214 %
||T1||/||T2|| : 8.5789
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 | | 0.981731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038648 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.027488 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.034667 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.027488 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.034667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.1070 % / 0.4950 %
||T1||/||T2|| : 12.8503
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 | | 0.816578 |
| 2 2 | 1 1 | 17 | | 0.374294 |
| 3 3 | 1 1 | 20 | | 0.374293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018095 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017303 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016316 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017303 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016316 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015653 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015653 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015653 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3638 %
Double Excitation Contribution (+/-): 0.1141 % / 0.5221 %
||T1||/||T2|| : 12.4976
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 | | 0.515688 |
| 2 2 | 1 1 | 17 | | -0.582082 |
| 3 3 | 1 1 | 20 | | -0.582087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005848 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005003 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010204 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008723 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003568 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004130 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.012977 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003396 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005280 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003280 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.006826 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008017 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003750 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004027 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.004690 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005306 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004592 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.004795 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011198 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006164 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013187 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003435 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007674 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006497 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005151 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003552 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006128 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004104 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004025 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005280 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003280 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.006826 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008017 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003750 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004027 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.004690 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005306 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004592 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.004795 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011198 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006164 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013187 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003435 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007674 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006497 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005151 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003552 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006128 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004104 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004025 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003259 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011346 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003803 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003803 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005490 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003259 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006749 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004505 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010245 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007584 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005290 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011410 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.004954 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.005873 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008057 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006670 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011294 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003392 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003836 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007058 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.013468 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005449 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004722 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003750 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011410 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005151 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011294 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003552 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004722 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005262 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003325 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.005641 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010559 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003956 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.005641 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010559 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010045 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003956 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006750 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004505 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010245 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003750 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011410 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005151 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011294 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003552 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004722 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007584 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005290 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011410 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.004954 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.005873 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008057 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006670 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011294 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003392 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003836 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007059 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.013468 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005449 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004722 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.005641 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010559 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003956 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005262 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003326 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.005641 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010559 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003956 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
*******************************************************************************
--------------------------
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 0.4267859489 11.6134364320
2 0.6420739642 17.4717213313
3 0.8805326086 23.9605111207
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.696128192302695
@@ 2 2 -458.480840177034167
@@ 2 3 -458.242381532690843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1506 %
Double Excitation Contribution : 2.8494 %
||T1||/||T2|| : 5.8391
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 | | 0.983233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.053876 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.034472 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.077287 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.036224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5233 %
Double Excitation Contribution : 2.4767 %
||T1||/||T2|| : 6.2750
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 | | 0.974085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.049446 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042763 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032545 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.032373 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.049179 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
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 | | 0.964561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049041 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.063156 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.043861 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
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 0.4127707355 11.2320630742
2 0.5909211064 16.0797812627
3 0.8481287522 23.0787573347
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.710143405747431
@@ 2 2 -458.531993034891627
@@ 2 3 -458.274785389075532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2074 %
Double Excitation Contribution (+/-): 0.1671 % / 0.6256 %
||T1||/||T2|| : 11.1875
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 | | 0.991066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.018929 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.027784 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4873 %
Double Excitation Contribution (+/-): 0.0719 % / 0.4408 %
||T1||/||T2|| : 13.9304
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 | | 0.971100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021175 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016767 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015399 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0910 %
Double Excitation Contribution (+/-): 0.1314 % / 0.7776 %
||T1||/||T2|| : 10.4410
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 | | 0.958754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027988 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019554 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.025232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019068
*******************************************************************************
--------------------------
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 0.4267859489 11.6134364320
2 0.6420739642 17.4717213313
3 0.8805326086 23.9605111207
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.696128192302695
@@ 3 2 -458.480840177034167
@@ 3 3 -458.242381532690843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1506 %
Double Excitation Contribution : 2.8494 %
||T1||/||T2|| : 5.8391
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 | | 0.983233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.034472 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053876 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.077287 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.036224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5233 %
Double Excitation Contribution : 2.4767 %
||T1||/||T2|| : 6.2750
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 | | 0.974085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049179 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042763 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.032373 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032545 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.049446 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
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 | | 0.964561 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049041 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.063156 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.043861 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
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 0.4127707355 11.2320630742
2 0.5909211064 16.0797812627
3 0.8481287522 23.0787573347
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.710143405747431
@@ 3 2 -458.531993034891627
@@ 3 3 -458.274785389075532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2074 %
Double Excitation Contribution (+/-): 0.1671 % / 0.6256 %
||T1||/||T2|| : 11.1875
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 | | 0.991066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.027784 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031059 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.018929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4873 %
Double Excitation Contribution (+/-): 0.0719 % / 0.4408 %
||T1||/||T2|| : 13.9304
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 | | 0.971100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021175 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015399 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016767 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0910 %
Double Excitation Contribution (+/-): 0.1314 % / 0.7776 %
||T1||/||T2|| : 10.4410
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 | | 0.958754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019554 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027988 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.025232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019068
*******************************************************************************
--------------------------
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 0.8401578343 22.8618576268
2 0.8415210120 22.8989515790
3 0.9476558014 25.7870261106
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.282756306916554
@@ 4 2 -458.281393129215530
@@ 4 3 -458.175258339846494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0343
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 | | 0.694163 |
| 3 2 | 1 1 | 3 | | -0.694162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007576 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019611 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007576 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009585 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009585 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.023880 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007092 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019611 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.023880 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007092 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006628 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014108 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014791 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008297 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030042 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030042 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012777 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.021792 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.021792 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008521 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007092 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010578 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030042 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.021792 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006628 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014108 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014791 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012777 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008521 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008297 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007092 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030042 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.021792 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010578 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029182 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014548 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007630 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029182 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019055 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024244 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014547 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007630 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029182 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029182 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019055 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019055 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019055 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024244 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024244 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024244 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021248 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019245 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007770 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021248 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011028 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019245 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021248 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023134 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007025 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006939 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013237 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019245 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021248 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012503 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011028 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019245 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011532 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023134 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008143 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013237 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012503 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023134 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007770 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023134 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011532 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006939 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008143 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007025 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013237 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.006540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2300 %
Double Excitation Contribution : 2.7700 %
||T1||/||T2|| : 5.9246
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 | | 0.695345 |
| 3 2 | 1 1 | 3 | | 0.695339 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.035911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3899 %
Double Excitation Contribution : 2.6101 %
||T1||/||T2|| : 6.1084
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 | | 0.694915 |
| 3 2 | 2 1 | 4 | | -0.694915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012879 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012879 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.009036 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.009036 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015636 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.014825 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.031915 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009092 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.031915 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011806 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025281 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030472 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030472 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.031915 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030472 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015636 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011806 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.014825 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025281 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.031915 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030472 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009092 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.011741 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.011741 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.016836 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007438 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013659 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.011741 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.011741 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.016836 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.016836 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.016836 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007438 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013659 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007438 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007438 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013659 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013659 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.022737 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009266 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012330 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011851 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.007977 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.022737 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023775 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.010558 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012901 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011787 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009049 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021227 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007156 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008819 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.014890 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013204 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007511 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020228 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023775 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009315 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.007977 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.022701 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.010558 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.022737 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006814 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023775 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008819 |
| 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | 0.006512 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009315 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.010558 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009266 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.010558 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006814 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.022701 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012901 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011787 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.022737 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009049 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021227 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023775 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008819 |
| 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | -0.006512 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007156 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008819 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.014890 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012330 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013204 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020228 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007511 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.006462
*******************************************************************************
--------------------------
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 0.8052876755 21.9129923377
2 0.8409756677 22.8841120048
3 0.9069707821 24.6799304201
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.317626465736851
@@ 4 2 -458.281938473550554
@@ 4 3 -458.215943359099299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4035 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5041 %
||T1||/||T2|| : 12.9094
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 | | 0.699819 |
| 3 2 | 1 1 | 3 | | 0.699819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003545 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009310 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003545 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004640 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004550 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004640 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011109 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003425 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004550 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009310 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011109 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003425 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003215 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006583 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008557 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006498 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007477 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006331 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005034 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014685 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003450 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006158 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005593 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007967 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003728 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004741 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010889 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003539 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003673 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003828 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004936 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005034 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014685 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003450 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004741 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010889 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003215 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006583 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008557 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006158 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003539 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006498 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005593 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003673 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007477 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007967 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003828 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006331 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004936 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003728 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007371 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007426 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004155 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013049 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014224 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003261 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004628 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004746 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.007427 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004155 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014224 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007371 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009608 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003413 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003261 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009608 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007215 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.011923 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004628 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003413 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.008828 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.011923 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004746 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004777 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003940 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010797 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006246 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006383 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009628 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004089 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003161 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012210 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004190 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004372 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006624 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003179 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003487 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003951 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003136 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003940 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010797 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006084 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006246 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006383 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009628 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003484 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003727 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006026 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005226 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003954 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006482 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004089 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003161 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003951 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003136 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006084 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006026 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.004777 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012210 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005226 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003484 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003727 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004372 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.003954 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004190 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006624 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003179 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006482 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.1219 % / 0.7411 %
||T1||/||T2|| : 10.7179
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 | | 0.701026 |
| 3 2 | 1 1 | 3 | | -0.701026 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.023467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.0633 % / 0.4526 %
||T1||/||T2|| : 13.8855
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 | | 0.696161 |
| 3 2 | 2 1 | 4 | | 0.696161 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016410 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014366
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -459.1229141412417789
Iter. 1: Coupled cluster CC3 energy : -459.1247568106511494
Iter. 2: Coupled cluster CC3 energy : -459.1248832845564607
Iter. 3: Coupled cluster CC3 energy : -459.1248975648076112
Iter. 4: Coupled cluster CC3 energy : -459.1248976737867906
Iter. 5: Coupled cluster CC3 energy : -459.1248977950195922
Iter. 6: Coupled cluster CC3 energy : -459.1248977723323037
Iter. 7: Coupled cluster CC3 energy : -459.1248977689684239
CC3 energy converged to within 0.10D-07 is -459.124897768968
Final 2-norm of the CC vector function: 1.85189551D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1229141412
Total CC3 energy: -459.1248977690
+--------------------------------------------+
! 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= 0.841521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6065757076 16.5057646331
2 0.8141840453 22.1550748750
3 0.8393090139 22.8387600488
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.518322061324341
@@ 1 2 -458.310713723643630
@@ 1 3 -458.285588755045069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1238
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 | | 0.969056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.092021 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057758 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074076 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057758 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074076 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048352 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4275 %
Double Excitation Contribution : 4.5725 %
||T1||/||T2|| : 4.5684
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 | | 0.884557 |
| 2 2 | 1 1 | 17 | | -0.251119 |
| 3 3 | 1 1 | 20 | | -0.251119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083572 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043452 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043452 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049425 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047235 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047235 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049425 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047235 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2765 %
Double Excitation Contribution : 2.7235 %
||T1||/||T2|| : 5.9764
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 | | 0.695439 |
| 3 3 | 1 1 | 20 | | -0.695439 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.034321 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.034321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033006
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= 0.839309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606576 16.505772
2 0.814185 22.155101
3 0.839311 22.838810
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.285586915395641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1238
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 | | 0.969056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.092021 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057758 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074076 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057758 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074076 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048352 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4275 %
Double Excitation Contribution : 4.5725 %
||T1||/||T2|| : 4.5684
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 | | 0.884557 |
| 2 2 | 1 1 | 17 | | -0.251119 |
| 3 3 | 1 1 | 20 | | -0.251119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083572 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043452 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043452 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049425 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047235 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047235 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049425 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047235 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2765 %
Double Excitation Contribution : 2.7235 %
||T1||/||T2|| : 5.9764
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 | | 0.695439 |
| 3 3 | 1 1 | 20 | | -0.695439 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.034321 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.034321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033006
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= 0.814185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606590 16.506153
2 0.814200 22.155504
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.310697954926070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4514 %
Double Excitation Contribution : 5.5486 %
||T1||/||T2|| : 4.1259
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 | | 0.969084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091974 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057711 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074043 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057711 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074043 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048333 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4301 %
Double Excitation Contribution : 4.5699 %
||T1||/||T2|| : 4.5697
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 | | 0.884580 |
| 2 2 | 1 1 | 17 | | -0.251107 |
| 3 3 | 1 1 | 20 | | -0.251107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083550 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043438 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043438 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047222 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047222 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049411 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047222 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042755
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606679 16.508587
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.518218347922243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4927 %
Double Excitation Contribution : 5.5073 %
||T1||/||T2|| : 4.1422
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 | | 0.969296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091636 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057348 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.073769 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057348 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.073769 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048155 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046935
--------------------------
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= 0.776223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5936702157 16.1545883325
2 0.7287161139 19.8293741566
3 0.7749988728 21.0887920894
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.531227553302244
@@ 1 2 -458.396181655023099
@@ 1 3 -458.349898896191974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4981 %
Double Excitation Contribution (+/-): 0.2461 % / 1.2558 %
||T1||/||T2|| : 8.0983
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 | | 0.980853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041118 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029833 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036753 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029833 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3674 %
Double Excitation Contribution (+/-): 0.1118 % / 0.5208 %
||T1||/||T2|| : 12.5335
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 | | 0.811534 |
| 2 2 | 1 1 | 17 | | 0.379789 |
| 3 3 | 1 1 | 20 | | 0.379789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015996 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3199 %
Double Excitation Contribution (+/-): 0.1196 % / 0.5604 %
||T1||/||T2|| : 12.0849
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 | | 0.520047 |
| 2 2 | 1 1 | 17 | | -0.580197 |
| 3 3 | 1 1 | 20 | | -0.580200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006097 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005261 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010546 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008998 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003591 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004220 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013511 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003470 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005421 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003423 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007030 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008276 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003663 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004519 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.005277 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005505 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004813 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.005289 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011661 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006463 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013848 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003459 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007995 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006749 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005101 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003605 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006276 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004115 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004139 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005421 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003423 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007030 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008276 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003663 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004519 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.005277 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005505 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004813 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.005289 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011662 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006463 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013848 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003459 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007995 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006749 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005101 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003606 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006276 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004115 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004139 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011536 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003870 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003870 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005708 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006874 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004642 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010498 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007727 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005370 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011583 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005081 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.006123 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008569 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006826 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011504 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003480 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003809 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007715 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.014022 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005686 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004751 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011583 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005101 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011504 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003606 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004751 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005854 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003564 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006137 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011007 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004176 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006137 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011007 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010193 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004176 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006874 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004642 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010499 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003663 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011583 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005101 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011504 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003605 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004751 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007727 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005370 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011583 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005082 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.006123 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008569 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006826 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011504 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003480 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003809 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007715 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.014022 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005686 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004751 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006137 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011007 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004176 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005854 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003564 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006137 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011007 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004176 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
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= 0.774999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593669 16.154566
2 0.728716 19.829384
3 0.774999 21.088802
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.349898537078161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4981 %
Double Excitation Contribution (+/-): 0.2461 % / 1.2558 %
||T1||/||T2|| : 8.0983
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 | | 0.980853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041118 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029833 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036753 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029833 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3674 %
Double Excitation Contribution (+/-): 0.1118 % / 0.5208 %
||T1||/||T2|| : 12.5334
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 | | 0.811537 |
| 2 2 | 1 1 | 17 | | 0.379786 |
| 3 3 | 1 1 | 20 | | 0.379786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015997 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3199 %
Double Excitation Contribution (+/-): 0.1196 % / 0.5604 %
||T1||/||T2|| : 12.0849
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 | | 0.520044 |
| 2 2 | 1 1 | 17 | | -0.580198 |
| 3 3 | 1 1 | 20 | | -0.580201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006097 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005261 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010546 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008998 |
| 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003591 |
| 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004220 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013511 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003470 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005421 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003423 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007030 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008276 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003663 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004519 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.005277 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005505 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004813 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.005288 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011661 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006463 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013848 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003459 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007995 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006749 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005101 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003605 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006276 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004115 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004139 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005421 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003423 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007030 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008276 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003663 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004519 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.005277 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005505 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004813 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.005288 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011661 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006463 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013848 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003459 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007995 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006749 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005101 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003606 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006276 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004115 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004139 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011536 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003870 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003870 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005708 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006874 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004642 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010498 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007727 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005370 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011583 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005081 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.006123 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008569 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006826 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011504 |
| 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003480 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003809 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007715 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.014022 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005686 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004751 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011583 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005101 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011504 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003606 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004751 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005854 |
| 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003564 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006137 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011007 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004176 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006137 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011006 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010193 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004176 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006874 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004642 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010499 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003663 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011583 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005101 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011504 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003605 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004751 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007727 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005370 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011583 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005082 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.006123 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008569 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006826 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011504 |
| 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003480 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003809 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007715 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.014022 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005686 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004751 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006137 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011007 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004176 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005854 |
| 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003564 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006137 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011007 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004176 |
| 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
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= 0.728716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593686 16.155014
2 0.728731 19.829779
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.396166780389990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5005 %
Double Excitation Contribution (+/-): 0.2456 % / 1.2539 %
||T1||/||T2|| : 8.1050
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 | | 0.980868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041084 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029796 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036725 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029796 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3675 %
Double Excitation Contribution (+/-): 0.1118 % / 0.5208 %
||T1||/||T2|| : 12.5337
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 | | 0.811536 |
| 2 2 | 1 1 | 17 | | 0.379788 |
| 3 3 | 1 1 | 20 | | 0.379788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015997 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015906
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593732 16.156273
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.531165645018689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5073 %
Double Excitation Contribution (+/-): 0.2443 % / 1.2484 %
||T1||/||T2|| : 8.1236
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 | | 0.980911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040988 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029691 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036644 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029691 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
*******************************************************************************
--------------------------
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= 0.880533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256523459 11.5825895253
2 0.6400592794 17.4168989695
3 0.8792596342 23.9258717266
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.699245423024593
@@ 2 2 -458.484838489546974
@@ 2 3 -458.245638134764988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8807 %
Double Excitation Contribution : 3.1193 %
||T1||/||T2|| : 5.5730
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.058039 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036713 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081649 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3801 %
Double Excitation Contribution : 2.6199 %
||T1||/||T2|| : 6.0966
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 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051362 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043642 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032982 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033205 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051447 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9592 %
Double Excitation Contribution : 4.0408 %
||T1||/||T2|| : 4.8731
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 | | 0.962589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051444 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041919 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.065439 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.045390 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.043793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040203
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= 0.879260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425653 11.582601
2 0.640060 17.416927
3 0.879260 23.925887
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.245637581851611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8807 %
Double Excitation Contribution : 3.1193 %
||T1||/||T2|| : 5.5730
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.058039 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036713 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081649 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3801 %
Double Excitation Contribution : 2.6199 %
||T1||/||T2|| : 6.0966
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 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051362 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043642 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032982 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033205 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051447 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9592 %
Double Excitation Contribution : 4.0408 %
||T1||/||T2|| : 4.8731
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 | | 0.962589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051444 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041919 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.065439 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.045390 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.043793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040203
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= 0.640060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425770 11.585801
2 0.640248 17.422034
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= 0.640248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425770 11.585800
2 0.640248 17.422030
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 -458.484649912102896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9030 %
Double Excitation Contribution : 3.0970 %
||T1||/||T2|| : 5.5937
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 | | 0.981964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.057667 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036530 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081274 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3907 %
Double Excitation Contribution : 2.6093 %
||T1||/||T2|| : 6.1094
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 | | 0.973461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051236 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043574 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032949 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033150 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051251 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032307
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425866 11.588395
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.699032085561953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9201 %
Double Excitation Contribution : 3.0799 %
||T1||/||T2|| : 5.6097
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 | | 0.982051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.057386 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036387 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.080981 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035099
*******************************************************************************
--------------------------
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= 0.848129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4117664538 11.2047351789
2 0.5893489328 16.0370002451
3 0.8472045075 23.0536073585
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.713131315177577
@@ 2 2 -458.535548836132136
@@ 2 3 -458.277693261448974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.1837 % / 0.6850 %
||T1||/||T2|| : 10.6825
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 | | 0.990661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020544 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029864 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018704 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4625 %
Double Excitation Contribution (+/-): 0.0741 % / 0.4633 %
||T1||/||T2|| : 13.6037
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 | | 0.971023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021911 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016989 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015783 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1420 % / 0.8430 %
||T1||/||T2|| : 10.0258
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029240 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021235 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019850
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= 0.847205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411766 11.204733
2 0.589349 16.037014
3 0.847205 23.053608
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.277693243126180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.1837 % / 0.6850 %
||T1||/||T2|| : 10.6825
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 | | 0.990661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020544 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029864 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018704 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4625 %
Double Excitation Contribution (+/-): 0.0741 % / 0.4633 %
||T1||/||T2|| : 13.6037
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 | | 0.971023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021911 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016989 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015783 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1420 % / 0.8430 %
||T1||/||T2|| : 10.0258
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029240 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021235 |
| 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019850
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= 0.589349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411883 11.207909
2 0.589525 16.041788
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= 0.589525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411883 11.207909
2 0.589525 16.041786
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 -458.535372978980263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1378 %
Double Excitation Contribution (+/-): 0.1822 % / 0.6800 %
||T1||/||T2|| : 10.7230
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 | | 0.990701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020395 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029690 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018606 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0739 % / 0.4616 %
||T1||/||T2|| : 13.6284
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 | | 0.971045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021855 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016970 |
| 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015756 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411957 11.209928
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.712940497941815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6767 %
||T1||/||T2|| : 10.7491
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 | | 0.990721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020293 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029566 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018546 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018526
*******************************************************************************
--------------------------
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= 0.880533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4256523459 11.5825895253
2 0.6400592794 17.4168989695
3 0.8792596342 23.9258717266
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.699245423024593
@@ 3 2 -458.484838489546974
@@ 3 3 -458.245638134764988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8807 %
Double Excitation Contribution : 3.1193 %
||T1||/||T2|| : 5.5730
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036713 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058039 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081649 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3801 %
Double Excitation Contribution : 2.6199 %
||T1||/||T2|| : 6.0966
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 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051447 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043642 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033205 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032982 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051362 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9592 %
Double Excitation Contribution : 4.0408 %
||T1||/||T2|| : 4.8731
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 | | 0.962589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041919 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051444 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.065439 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.045390 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.043793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040203
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= 0.879260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425653 11.582601
2 0.640060 17.416927
3 0.879260 23.925887
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.245637581851611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8807 %
Double Excitation Contribution : 3.1193 %
||T1||/||T2|| : 5.5730
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 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036713 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058039 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081649 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3801 %
Double Excitation Contribution : 2.6199 %
||T1||/||T2|| : 6.0966
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 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051447 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043642 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033205 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032982 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051362 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9592 %
Double Excitation Contribution : 4.0408 %
||T1||/||T2|| : 4.8731
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 | | 0.962589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041919 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051444 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.065439 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.045390 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.043793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040203
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= 0.640060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425770 11.585801
2 0.640248 17.422034
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= 0.640248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425770 11.585800
2 0.640248 17.422030
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 -458.484649912102896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9030 %
Double Excitation Contribution : 3.0970 %
||T1||/||T2|| : 5.5937
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 | | 0.981964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036530 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057667 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081274 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3907 %
Double Excitation Contribution : 2.6093 %
||T1||/||T2|| : 6.1094
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 | | 0.973461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051251 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043574 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033150 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032949 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051236 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032307
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425866 11.588395
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.699032085561953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9201 %
Double Excitation Contribution : 3.0799 %
||T1||/||T2|| : 5.6097
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 | | 0.982051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036387 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057386 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.080981 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035099
*******************************************************************************
--------------------------
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= 0.848129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4117664538 11.2047351789
2 0.5893489328 16.0370002451
3 0.8472045075 23.0536073585
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.713131315177577
@@ 3 2 -458.535548836132136
@@ 3 3 -458.277693261448974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.1837 % / 0.6850 %
||T1||/||T2|| : 10.6825
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 | | 0.990661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029864 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032809 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018704 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4625 %
Double Excitation Contribution (+/-): 0.0741 % / 0.4633 %
||T1||/||T2|| : 13.6037
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 | | 0.971023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021911 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015783 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016989 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1420 % / 0.8430 %
||T1||/||T2|| : 10.0258
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021235 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029240 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019850
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= 0.847205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411766 11.204733
2 0.589349 16.037014
3 0.847205 23.053608
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.277693243126180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1313 %
Double Excitation Contribution (+/-): 0.1837 % / 0.6850 %
||T1||/||T2|| : 10.6825
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 | | 0.990661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029864 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032809 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018704 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4625 %
Double Excitation Contribution (+/-): 0.0741 % / 0.4633 %
||T1||/||T2|| : 13.6037
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 | | 0.971023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021911 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015783 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016989 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1420 % / 0.8430 %
||T1||/||T2|| : 10.0258
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 | | 0.957803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021235 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029240 |
| 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019850
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= 0.589349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411883 11.207909
2 0.589525 16.041788
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= 0.589525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411883 11.207909
2 0.589525 16.041786
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 -458.535372978980263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1378 %
Double Excitation Contribution (+/-): 0.1822 % / 0.6800 %
||T1||/||T2|| : 10.7230
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 | | 0.990701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029690 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032662 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018606 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0739 % / 0.4616 %
||T1||/||T2|| : 13.6284
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 | | 0.971045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021855 |
| 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015756 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016970 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411957 11.209928
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.712940497941815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1420 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6767 %
||T1||/||T2|| : 10.7491
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 | | 0.990721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029566 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032558 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018546 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018526
*******************************************************************************
--------------------------
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= 0.947656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8381452182 22.8070915555
2 0.8392026788 22.8358665215
3 0.9458180971 25.7370196339
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.286752550794574
@@ 4 2 -458.285695090217018
@@ 4 3 -458.179079671832312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1743 %
Double Excitation Contribution : 2.8257 %
||T1||/||T2|| : 5.8642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693459 |
| 3 2 | 1 1 | 3 | | -0.693459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007835 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019887 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007835 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009979 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009979 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024463 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007024 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019887 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024463 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007024 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007131 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014443 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015173 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008547 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030509 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030509 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013300 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022160 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022160 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008771 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007272 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010708 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030509 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022160 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007131 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014443 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015173 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013300 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008771 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008547 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007272 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030509 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022160 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010708 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029616 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018104 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008402 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029616 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020016 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024567 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018104 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008402 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029616 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029616 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020016 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006925 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020016 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020016 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024567 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006925 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024567 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024567 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021853 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019913 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008207 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021853 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011382 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019913 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021853 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023727 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007391 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007347 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013682 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019913 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006766 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021853 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012911 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011382 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019913 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011820 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023727 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008490 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013682 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006766 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012911 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023727 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008207 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023727 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011820 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007347 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008490 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007391 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013682 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8144 %
Double Excitation Contribution : 3.1856 %
||T1||/||T2|| : 5.5128
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 | | 0.693786 |
| 3 2 | 1 1 | 3 | | 0.693786 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.053240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2816 %
Double Excitation Contribution : 2.7184 %
||T1||/||T2|| : 5.9822
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 | | 0.694253 |
| 3 2 | 2 1 | 4 | | -0.694254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012982 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012982 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.008976 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.008976 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016123 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015106 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032434 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009335 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032434 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012165 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025939 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031105 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031105 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032434 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031105 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016123 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012165 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015106 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025939 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032434 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031105 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009335 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.012347 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.012347 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.017070 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007582 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013621 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012347 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.012347 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.017070 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.017070 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.017070 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007582 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013621 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007582 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007582 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013621 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013621 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023324 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009416 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012551 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011922 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008192 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023324 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024522 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.011066 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.013331 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011912 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009058 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021542 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007099 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008831 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.015017 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013318 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007662 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020411 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024522 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010096 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008192 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.023094 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.011066 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023324 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007054 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024522 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008831 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010096 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.011066 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009416 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.011066 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007054 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.023094 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.013331 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011912 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023324 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009058 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021542 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024522 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008831 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007099 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008831 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.015017 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012550 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013318 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020411 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007662 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.006595
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= 0.945818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838147 22.807128
2 0.839204 22.835916
3 0.945819 25.737057
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.179078289817255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1743 %
Double Excitation Contribution : 2.8257 %
||T1||/||T2|| : 5.8642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693459 |
| 3 2 | 1 1 | 3 | | -0.693459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007835 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019887 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007835 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009979 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009979 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024463 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007024 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019887 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024463 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007024 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007131 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014443 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015173 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008547 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030509 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030509 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013300 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022160 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022160 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008771 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007272 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010708 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030509 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022160 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007131 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014443 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015173 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013300 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008771 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008547 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007272 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030509 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022160 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010708 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029616 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018104 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008402 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029616 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020016 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024567 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018104 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008402 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029616 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029616 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020016 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006925 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020016 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020016 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024567 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006925 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024567 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024567 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021853 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019913 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008207 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021853 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011382 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019913 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021853 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023727 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007391 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007347 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013682 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019913 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006766 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021853 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012911 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011382 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019913 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011820 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023727 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008490 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013682 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006766 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012911 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023727 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008207 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023727 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011820 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007347 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008490 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007391 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013682 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8144 %
Double Excitation Contribution : 3.1856 %
||T1||/||T2|| : 5.5128
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 | | 0.693786 |
| 3 2 | 1 1 | 3 | | 0.693786 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.053240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2816 %
Double Excitation Contribution : 2.7184 %
||T1||/||T2|| : 5.9822
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 | | 0.694253 |
| 3 2 | 2 1 | 4 | | -0.694254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012982 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012982 |
| 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.008976 |
| 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.008976 |
| 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016123 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015106 |
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032434 |
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009335 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032434 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012165 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025939 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031105 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031105 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032434 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031105 |
| 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016123 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012165 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015106 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025939 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032434 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031105 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009335 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.012347 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.012347 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.017070 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007582 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013621 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012347 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.012347 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.017070 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.017070 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.017070 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007582 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013621 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007582 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007582 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013621 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013621 |
| 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023324 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009416 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012551 |
| 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011922 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008192 |
| 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023324 |
| 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024522 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.011066 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.013331 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011912 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009058 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021542 |
| 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007099 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008831 |
| 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.015017 |
| 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013318 |
| 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007662 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020411 |
| 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024522 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010096 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008192 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.023094 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.011066 |
| 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023324 |
| 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007054 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024522 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008831 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010096 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.011066 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009416 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.011066 |
| 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007054 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.023094 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.013331 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011912 |
| 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023324 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009058 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021542 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024522 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008831 |
| 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007099 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008831 |
| 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.015017 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012551 |
| 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013318 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020411 |
| 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007662 |
| 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.006595
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= 0.839204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838228 22.809337
2 0.839310 22.838789
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= 0.839310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838228 22.809335
2 0.839310 22.838787
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 -458.285587782525113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1796 %
Double Excitation Contribution : 2.8204 %
||T1||/||T2|| : 5.8699
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 | | 0.693480 |
| 3 2 | 1 1 | 3 | | -0.693480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007827 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007827 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009963 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009963 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024445 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007025 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019874 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024445 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007025 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007120 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014431 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015162 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008537 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030486 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030486 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013284 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022143 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022143 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008759 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007266 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010702 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030486 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022143 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007120 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014431 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015162 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013284 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008759 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008537 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007266 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030486 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022143 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010702 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029584 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018027 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008387 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029584 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019994 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024558 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018027 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008387 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029584 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029584 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019994 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006917 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019994 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019994 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024558 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006917 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024558 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024558 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021830 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019896 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008195 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021830 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011373 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019896 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021830 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023706 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007381 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007331 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013672 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019896 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006750 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021830 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012885 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011373 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019896 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011813 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023706 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008482 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013672 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006750 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012885 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023706 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008195 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023706 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011813 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007331 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008482 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007381 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013672 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.006718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8370 %
Double Excitation Contribution : 3.1630 %
||T1||/||T2|| : 5.5331
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 | | 0.693871 |
| 3 2 | 1 1 | 3 | | 0.693871 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035570
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838228 22.809355
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.286669364678801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1796 %
Double Excitation Contribution : 2.8204 %
||T1||/||T2|| : 5.8699
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 | | 0.693480 |
| 3 2 | 1 1 | 3 | | -0.693480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007827 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019874 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007827 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009963 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009963 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024445 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007025 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019874 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024445 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007025 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007120 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014431 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015162 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008537 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030486 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030486 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013284 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022143 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022143 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008759 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007266 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010702 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030486 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022143 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007120 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014431 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015162 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013284 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008759 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008537 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007266 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030486 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022143 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010702 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029584 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018027 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008387 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029584 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019994 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024558 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018027 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008387 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029584 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029584 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019994 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006917 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019994 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019994 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024558 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006917 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024558 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024558 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021830 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019896 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008195 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021830 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011373 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019896 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021830 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023706 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007381 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007331 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013672 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019896 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006750 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021830 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012885 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011373 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019896 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011813 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023706 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008482 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013672 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006750 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012885 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023706 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008195 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023706 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011813 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007331 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008482 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007381 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013672 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.006718
*******************************************************************************
--------------------------
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= 0.906971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8032723028 21.8581512565
2 0.8387341057 22.8231159992
3 0.9053112835 24.6347731662
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.321625466176613
@@ 4 2 -458.286163663305445
@@ 4 3 -458.219586485421587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5419 %
||T1||/||T2|| : 12.4899
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 | | 0.699591 |
| 3 2 | 1 1 | 3 | | 0.699591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006651 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006651 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.1465 % / 0.9134 %
||T1||/||T2|| : 9.6616
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 | | 0.700231 |
| 3 2 | 1 1 | 3 | | -0.700231 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.039296 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4714 %
||T1||/||T2|| : 13.6064
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 | | 0.695901 |
| 3 2 | 2 1 | 4 | | 0.695901 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016611 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014659
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= 0.905311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803273 21.858177
2 0.838735 22.823142
3 0.905312 24.634799
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.219585537160299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5419 %
||T1||/||T2|| : 12.4899
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 | | 0.699591 |
| 3 2 | 1 1 | 3 | | 0.699591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006652 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006652 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.1465 % / 0.9134 %
||T1||/||T2|| : 9.6616
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 | | 0.700231 |
| 3 2 | 1 1 | 3 | | -0.700231 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.039296 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4714 %
||T1||/||T2|| : 13.6064
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 | | 0.695901 |
| 3 2 | 2 1 | 4 | | 0.695901 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016611 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014659
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= 0.838735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803310 21.859180
2 0.838807 22.825087
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.286091242548366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.0951 % / 0.5419 %
||T1||/||T2|| : 12.4899
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 | | 0.699591 |
| 3 2 | 1 1 | 3 | | 0.699591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006652 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006652 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9487 %
Double Excitation Contribution (+/-): 0.1459 % / 0.9054 %
||T1||/||T2|| : 9.7016
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 | | 0.700275 |
| 3 2 | 1 1 | 3 | | -0.700275 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.038576 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020506
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803354 21.860366
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.321544069343190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3643 %
Double Excitation Contribution (+/-): 0.0949 % / 0.5408 %
||T1||/||T2|| : 12.5023
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 | | 0.699597 |
| 3 2 | 1 1 | 3 | | 0.699597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003650 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009479 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003650 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004813 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004556 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004813 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011396 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004556 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009479 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011396 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003323 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007108 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008833 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006664 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007588 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006483 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004942 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014901 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003513 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006494 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005709 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008162 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003703 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004657 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011042 |
| 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003641 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003825 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003875 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005137 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004942 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014901 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003513 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004657 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011042 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003323 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007108 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008833 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006494 |
| 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003641 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006664 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005709 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003825 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007588 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008162 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003875 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006483 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005137 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003703 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007536 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009241 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004747 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013250 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015080 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003281 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004631 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004818 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009241 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004747 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015080 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007536 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010084 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003723 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003281 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010084 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007367 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012223 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004631 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003723 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009010 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012223 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004818 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005001 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003981 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011039 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006399 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006583 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009893 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004117 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003247 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003307 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012612 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004338 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004430 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003204 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006927 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003301 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003630 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003950 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003298 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003981 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011039 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006220 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006399 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006583 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009893 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003554 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003717 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006072 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005326 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004005 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006648 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004117 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003247 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003950 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003298 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003307 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006220 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006072 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005001 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012612 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005326 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003554 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003717 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004430 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003204 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004005 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004338 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006927 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003301 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006648 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.9642442840
Total MP2 energy: -459.1079312739
Total CC2 energy: -459.1082258069
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6183203 | 16.82535 | 135705.615 | 97.01 |
| ^1A1 | 2 | 0.8261559 | 22.48084 | 181320.249 | 97.86 |
| ^1A1 | 3 | 0.8463714 | 23.03094 | 185757.040 | 98.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6037604 | 16.42916 | 132510.097 | 99.13 |
| ^3A1 | 2 | 0.7338784 | 19.96985 | 161067.695 | 99.67 |
| ^3A1 | 3 | 0.7804526 | 21.23720 | 171289.541 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4300961 | 11.70351 | 94395.192 | 98.04 |
| ^1B1 | 2 | 0.6456193 | 17.56819 | 141697.056 | 98.57 |
| ^1B1 | 3 | 0.8895506 | 24.20590 | 195233.785 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4153970 | 11.30353 | 91169.107 | 99.40 |
| ^3B1 | 2 | 0.5929778 | 16.13575 | 130143.581 | 99.67 |
| ^3B1 | 3 | 0.8557364 | 23.28577 | 187812.427 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4300961 | 11.70351 | 94395.192 | 98.04 |
| ^1B2 | 2 | 0.6456193 | 17.56819 | 141697.056 | 98.57 |
| ^1B2 | 3 | 0.8895506 | 24.20590 | 195233.785 | 98.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4153970 | 11.30353 | 91169.107 | 99.40 |
| ^3B2 | 2 | 0.5929778 | 16.13575 | 130143.581 | 99.67 |
| ^3B2 | 3 | 0.8557364 | 23.28577 | 187812.427 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8458732 | 23.01738 | 185647.702 | 98.65 |
| ^1A2 | 2 | 0.8463712 | 23.03093 | 185757.005 | 98.61 |
| ^1A2 | 3 | 0.9535291 | 25.94685 | 209275.453 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8086146 | 22.00352 | 177470.386 | 99.65 |
| ^3A2 | 2 | 0.8480606 | 23.07690 | 186127.790 | 99.59 |
| ^3A2 | 3 | 0.9104502 | 24.77461 | 199820.726 | 99.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.4899055237
2 ^1A1 -458.2820699564
3 ^1A1 -458.2618544500
1 ^3A1 -458.5044653768
2 ^3A1 -458.3743473812
3 ^3A1 -458.3277732251
1 ^1B1 -458.6781296629
2 ^1B1 -458.4626065103
3 ^1B1 -458.2186752237
1 ^3B1 -458.6928287861
2 ^3B1 -458.5152480152
3 ^3B1 -458.2524894179
1 ^1B2 -458.6781296629
2 ^1B2 -458.4626065103
3 ^1B2 -458.2186752237
1 ^3B2 -458.6928287861
2 ^3B2 -458.5152480152
3 ^3B2 -458.2524894179
1 ^1A2 -458.2623526301
2 ^1A2 -458.2618546108
3 ^1A2 -458.1546966727
1 ^3A2 -458.2996112226
2 ^3A2 -458.2601651888
3 ^3A2 -458.1977755790
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1082258069
Total CCSD energy: -459.1229141412
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6076164 | 16.53408 | 133356.379 | 95.05 |
| ^1A1 | 2 | 0.8153674 | 22.18728 | 178952.463 | 95.75 |
| ^1A1 | 3 | 0.8415210 | 22.89895 | 184692.517 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5944564 | 16.17598 | 130468.105 | 98.66 |
| ^3A1 | 2 | 0.7298475 | 19.86016 | 160183.004 | 99.40 |
| ^3A1 | 3 | 0.7762230 | 21.12210 | 170361.248 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4267859 | 11.61344 | 93668.688 | 97.15 |
| ^1B1 | 2 | 0.6420740 | 17.47172 | 140918.945 | 97.52 |
| ^1B1 | 3 | 0.8805326 | 23.96051 | 193254.568 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4127707 | 11.23206 | 90592.704 | 99.21 |
| ^3B1 | 2 | 0.5909211 | 16.07978 | 129692.191 | 99.49 |
| ^3B1 | 3 | 0.8481288 | 23.07876 | 186142.744 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4267859 | 11.61344 | 93668.688 | 97.15 |
| ^1B2 | 2 | 0.6420740 | 17.47172 | 140918.945 | 97.52 |
| ^1B2 | 3 | 0.8805326 | 23.96051 | 193254.568 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4127707 | 11.23206 | 90592.704 | 99.21 |
| ^3B2 | 2 | 0.5909211 | 16.07978 | 129692.191 | 99.49 |
| ^3B2 | 3 | 0.8481288 | 23.07876 | 186142.744 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8401578 | 22.86186 | 184393.329 | 97.33 |
| ^1A2 | 2 | 0.8415210 | 22.89895 | 184692.512 | 97.23 |
| ^1A2 | 3 | 0.9476558 | 25.78703 | 207986.406 | 97.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8052877 | 21.91299 | 176740.214 | 99.40 |
| ^3A2 | 2 | 0.8409757 | 22.88411 | 184572.823 | 99.14 |
| ^3A2 | 3 | 0.9069708 | 24.67993 | 199057.076 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.5152977626
2 ^1A1 -458.3075467192
3 ^1A1 -458.2813931095
1 ^3A1 -458.5284577105
2 ^3A1 -458.3930666686
3 ^3A1 -458.3466911725
1 ^1B1 -458.6961281923
2 ^1B1 -458.4808401770
3 ^1B1 -458.2423815327
1 ^3B1 -458.7101434057
2 ^3B1 -458.5319930349
3 ^3B1 -458.2747853891
1 ^1B2 -458.6961281923
2 ^1B2 -458.4808401770
3 ^1B2 -458.2423815327
1 ^3B2 -458.7101434057
2 ^3B2 -458.5319930349
3 ^3B2 -458.2747853891
1 ^1A2 -458.2827563069
2 ^1A2 -458.2813931292
3 ^1A2 -458.1752583398
1 ^3A2 -458.3176264657
2 ^3A2 -458.2819384736
3 ^3A2 -458.2159433591
Total SCF energy: -458.9642442840
Total RSTAR energy: -459.1229141412
Total CC3 energy: -459.1248977690
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6066794 | 16.50859 | 133150.741 | 94.49 |
| ^1A1 | 2 | 0.8141998 | 22.15550 | 178696.202 | 95.43 |
| ^1A1 | 3 | 0.8393109 | 22.83881 | 184207.438 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5937321 | 16.15627 | 130309.138 | 98.51 |
| ^3A1 | 2 | 0.7287310 | 19.82978 | 159937.964 | 99.37 |
| ^3A1 | 3 | 0.7749992 | 21.08880 | 170092.669 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4258657 | 11.58839 | 93466.713 | 96.92 |
| ^1B1 | 2 | 0.6402479 | 17.42203 | 140518.161 | 97.39 |
| ^1B1 | 3 | 0.8792602 | 23.92589 | 192975.304 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4119573 | 11.20993 | 90414.169 | 99.14 |
| ^3B1 | 2 | 0.5895248 | 16.04179 | 129385.735 | 99.46 |
| ^3B1 | 3 | 0.8472045 | 23.05361 | 185939.899 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4258657 | 11.58839 | 93466.713 | 96.92 |
| ^1B2 | 2 | 0.6402479 | 17.42203 | 140518.161 | 97.39 |
| ^1B2 | 3 | 0.8792602 | 23.92589 | 192975.304 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4119573 | 11.20993 | 90414.169 | 99.14 |
| ^3B2 | 2 | 0.5895248 | 16.04179 | 129385.735 | 99.46 |
| ^3B2 | 3 | 0.8472045 | 23.05361 | 185939.899 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8382284 | 22.80936 | 183969.868 | 97.18 |
| ^1A2 | 2 | 0.8393100 | 22.83879 | 184207.248 | 96.84 |
| ^1A2 | 3 | 0.9458195 | 25.73706 | 207583.380 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8033537 | 21.86037 | 176315.755 | 99.36 |
| ^3A2 | 2 | 0.8388065 | 22.82509 | 184096.751 | 98.95 |
| ^3A2 | 3 | 0.9053122 | 24.63480 | 198693.067 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.5182183479
2 ^1A1 -458.3106979549
3 ^1A1 -458.2855869154
1 ^3A1 -458.5311656450
2 ^3A1 -458.3961667804
3 ^3A1 -458.3498985371
1 ^1B1 -458.6990320856
2 ^1B1 -458.4846499121
3 ^1B1 -458.2456375819
1 ^3B1 -458.7129404979
2 ^3B1 -458.5353729790
3 ^3B1 -458.2776932431
1 ^1B2 -458.6990320856
2 ^1B2 -458.4846499121
3 ^1B2 -458.2456375819
1 ^3B2 -458.7129404979
2 ^3B2 -458.5353729790
3 ^3B2 -458.2776932431
1 ^1A2 -458.2866693647
2 ^1A2 -458.2855877825
3 ^1A2 -458.1790782898
1 ^3A2 -458.3215440693
2 ^3A2 -458.2860912425
3 ^3A2 -458.2195855372
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 112.888 47.408
Date and time (Linux) : Thu Jan 16 08:25:16 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 53 seconds
Total wall time used in DALTON: 47.48 seconds
Date and time (Linux) : Thu Jan 16 08:25:16 2020
Host name : nazare094.cluster
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