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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-16.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 08:25:29 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 1.600
*******************************************************************
*********** 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 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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 -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 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 -0.79321734 -2.01615724 -6.72517667
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
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
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 08:25:29 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.570308993 1.84D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.000760
@ MULPOP H 0.16; Cl -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.782269692 3.44D-01 -2.12D-01 5 2 2 0
Virial theorem: -V/T = 1.995965
@ MULPOP H -0.25; Cl 0.25;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.793211127 9.24D-02 -1.09D-02 5 2 2 0
Virial theorem: -V/T = 1.996763
@ MULPOP H -0.24; Cl 0.24;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.794152618 1.66D-02 -9.41D-04 5 2 2 0
Virial theorem: -V/T = 1.996612
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 5 -459.794191650 1.64D-03 -3.90D-05 5 2 2 0
Virial theorem: -V/T = 1.996600
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 6 -459.794191951 2.18D-04 -3.01D-07 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 7 -459.794191955 2.59D-05 -3.73D-09 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 8 -459.794191955 2.66D-06 -4.94D-11 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 9 -459.794191955 5.22D-07 -8.53D-13 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.794191955124 5.22D-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 -104.82029197 -10.57060741 -8.04566472 -1.24483116 -0.69319634
0.21222929 0.48782825 0.75967123 0.97077075 1.09489482
1.72139322 3.32447353 4.15812113
2 B1 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
3 B2 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
4 A2 0.97077075
E(LUMO) : 0.21222929 au (symmetry 1)
- E(HOMO) : -0.48551003 au (symmetry 2)
------------------------------------------
gap : 0.69773932 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.794191955124
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.419191955124
@ Final gradient norm: 0.000000521668
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0001 0.0035 0.0102 -0.7368 -0.7123 -0.0745 -1.2318
2 H :s 0.0000 0.0008 -0.0059 0.3449 0.3173 2.5216 0.1236
3 H :pz 0.0001 0.0014 0.0027 -0.0902 -0.0501 0.0035 0.1531
4 Cl :s -1.0000 -0.0001 -0.0003 0.0095 0.0034 0.0320 -0.0328
5 Cl :s -0.0002 1.0016 -0.0124 0.0720 0.0288 0.1866 -0.2115
6 Cl :s -0.0008 0.0117 0.0022 -0.7544 0.4617 -0.0033 -0.2535
7 Cl :s -0.0003 -0.0028 -0.0004 0.1189 0.2106 -1.9921 1.1726
8 Cl :pz 0.0001 -0.0109 -0.9990 -0.0541 -0.0397 -0.0064 0.0768
9 Cl :pz 0.0000 -0.0011 0.0013 0.1400 0.7308 0.1683 0.4071
10 Cl :pz 0.0000 0.0023 0.0013 -0.0904 -0.1361 0.7754 -1.5052
11 Cl :dxx 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
12 Cl :dyy 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
13 Cl :dzz 0.0002 -0.0028 -0.0005 -0.0052 -0.0296 0.0297 -0.2308
Orbital 8 9 10 11 12 13
1 H :s -0.0579 -0.0000 -0.1460 1.5617 -0.2748 8.2055
2 H :s -0.2202 0.0000 -2.3081 -0.5912 -1.0471 -4.1711
3 H :pz 0.1260 -0.0000 -0.2805 -0.9268 -0.2721 2.5767
4 Cl :s -0.1228 0.0000 -0.1988 0.1164 -0.0212 -0.3337
5 Cl :s -0.7889 0.0000 -1.3059 0.7704 0.5119 -2.1710
6 Cl :s -1.7783 0.0000 -3.0276 1.4081 3.5102 -4.0579
7 Cl :s 2.7677 -0.0000 6.0585 -2.0960 1.7653 2.1897
8 Cl :pz -0.0992 -0.0000 0.0513 -0.1376 -0.0449 1.1254
9 Cl :pz -1.2159 -0.0000 0.7617 -0.1569 -0.0805 5.1122
10 Cl :pz 1.1876 0.0000 -1.8930 0.8235 -0.5437 -2.2303
11 Cl :dxx -0.0412 -0.5000 -0.3039 0.2888 -1.1551 0.1305
12 Cl :dyy -0.0412 0.5000 -0.3039 0.2888 -1.1551 0.1305
13 Cl :dzz -0.3767 0.0000 0.0198 -0.4630 -1.0492 -1.3184
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0003 -0.0360 0.1518 -0.2414 1.4420
2 Cl :px 1.0000 0.0030 0.1713 0.0678 -0.1481
3 Cl :px -0.0014 -0.9711 1.6628 0.5852 -0.8611
4 Cl :px -0.0002 -0.0136 -1.9950 -0.4974 0.2413
5 Cl :dxz -0.0005 0.0217 -0.1290 0.8180 1.0187
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0003 -0.0360 0.1518 -0.2414 1.4420
2 Cl :py 1.0000 0.0030 0.1713 0.0678 -0.1481
3 Cl :py -0.0014 -0.9711 1.6628 0.5852 -0.8611
4 Cl :py -0.0002 -0.0136 -1.9950 -0.4974 0.2413
5 Cl :dyz -0.0005 0.0217 -0.1290 0.8180 1.0187
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 08:25:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8203
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0457
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0300
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0300
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 : -459.9379470505323297
Iter. 1: Coupled cluster CC2 energy : -459.9379447685636251
Iter. 2: Coupled cluster CC2 energy : -459.9382311200928370
Iter. 3: Coupled cluster CC2 energy : -459.9382471633239788
Iter. 4: Coupled cluster CC2 energy : -459.9382453137913558
Iter. 5: Coupled cluster CC2 energy : -459.9382453515718225
Iter. 6: Coupled cluster CC2 energy : -459.9382453504123873
CC2 energy converged to within 0.10D-07 is -459.938245350412
Final 2-norm of the CC vector function: 1.78559944D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total MP2 energy: -459.9379470505
Total CC2 energy: -459.9382453504
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6057436943 16.4831243971
2 0.8185403424 22.2736157494
3 0.8506036382 23.1461024089
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.332501656158229
@@ 1 2 -459.119705007975824
@@ 1 3 -459.087641712231402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1606 %
Double Excitation Contribution : 2.8394 %
||T1||/||T2|| : 5.8497
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 | | 0.981388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.036372 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.067308 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.037038 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.046088 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.046583 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.037038 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.046088 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.046584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8947 %
Double Excitation Contribution : 2.1053 %
||T1||/||T2|| : 6.8190
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 | | 0.904151 |
| 2 2 | 2 1 | 18 | | -0.199779 |
| 3 3 | 2 1 | 21 | | -0.199769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.029590 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.047676 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.036570 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.036569 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.029413 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7497 %
Double Excitation Contribution : 1.2503 %
||T1||/||T2|| : 8.8870
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 | | -0.700267 |
| 3 3 | 1 1 | 20 | | 0.700263 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.025797 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.025796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022364
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5840414859 15.8925772682
2 0.7209506720 19.6180657316
3 0.7676150362 20.8878676757
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.354203864483338
@@ 1 2 -459.217294678436588
@@ 1 3 -459.170630314199741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1917 %
Double Excitation Contribution (+/-): 0.2082 % / 0.6001 %
||T1||/||T2|| : 11.0776
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 | | 0.973430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.026512 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.019626 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.022102 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.021836 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.019626 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.022102 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.021836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5737 %
Double Excitation Contribution (+/-): 0.0925 % / 0.3338 %
||T1||/||T2|| : 15.2824
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 | | 0.908963 |
| 2 2 | 1 1 | 17 | | -0.203126 |
| 3 3 | 1 1 | 20 | | -0.203129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.014518 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.013693 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016667 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199573
Printed all double excitations greater than 0.013059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7346 %
Double Excitation Contribution (+/-): 0.0839 % / 0.1815 %
||T1||/||T2|| : 19.3857
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 | | 0.272154 |
| 1 1 | 3 2 | 11 | | 0.212850 |
| 2 2 | 1 1 | 17 | | 0.654264 |
| 3 3 | 1 1 | 20 | | 0.654268 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010351 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010352 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010352 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010303
*******************************************************************************
--------------------------
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 0.4174703685 11.3599465928
2 0.6235614353 16.9679697952
3 0.8599369971 23.4000760245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.520774981937961
@@ 2 2 -459.314683915084970
@@ 2 3 -459.078308353312082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9594 %
Double Excitation Contribution : 2.0406 %
||T1||/||T2|| : 6.9285
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 | | 0.986237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.045346 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.029515 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.033827 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039313 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054981 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032295 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5220 %
Double Excitation Contribution : 1.4780 %
||T1||/||T2|| : 8.1646
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 | | 0.977457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.042867 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028866 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028920 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.025637 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution : 2.0163 %
||T1||/||T2|| : 6.9710
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 | | 0.978987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041724 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028569 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037076 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028400
*******************************************************************************
--------------------------
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 0.4022899811 10.9468672395
2 0.5712727711 15.5451228630
3 0.8305539935 22.6005238249
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.535955369314877
@@ 2 2 -459.366972579314279
@@ 2 3 -459.107691356888154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3643 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4573 %
||T1||/||T2|| : 12.5019
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 | | 0.986782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019570 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.022218 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017528 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019167 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6543 %
Double Excitation Contribution (+/-): 0.0744 % / 0.2712 %
||T1||/||T2|| : 16.9797
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 | | 0.973442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.013195 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013921 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.012205 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199654
Printed all double excitations greater than 0.011758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4820 %
Double Excitation Contribution (+/-): 0.1249 % / 0.3931 %
||T1||/||T2|| : 13.8580
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 | | 0.972034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014395
*******************************************************************************
--------------------------
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 0.4174703685 11.3599465928
2 0.6235614353 16.9679697952
3 0.8599369971 23.4000760245
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.520774981937961
@@ 3 2 -459.314683915084970
@@ 3 3 -459.078308353312082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9594 %
Double Excitation Contribution : 2.0406 %
||T1||/||T2|| : 6.9285
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 | | 0.986237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.033827 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.045346 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.029515 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039313 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054981 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032295 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5220 %
Double Excitation Contribution : 1.4780 %
||T1||/||T2|| : 8.1646
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 | | 0.977457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028866 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.025637 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028920 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.042867 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution : 2.0163 %
||T1||/||T2|| : 6.9710
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 | | 0.978987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028569 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.041724 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037076 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028400
*******************************************************************************
--------------------------
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 0.4022899811 10.9468672395
2 0.5712727711 15.5451228630
3 0.8305539935 22.6005238249
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.535955369314877
@@ 3 2 -459.366972579314279
@@ 3 3 -459.107691356888154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3643 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4573 %
||T1||/||T2|| : 12.5019
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 | | 0.986782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022218 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019167 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025724 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017528 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6543 %
Double Excitation Contribution (+/-): 0.0744 % / 0.2712 %
||T1||/||T2|| : 16.9797
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 | | 0.973442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.013195 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.012205 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013921 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199654
Printed all double excitations greater than 0.011758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4820 %
Double Excitation Contribution (+/-): 0.1249 % / 0.3931 %
||T1||/||T2|| : 13.8580
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 | | 0.972034 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014395
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8499339903 23.1278803639
2 0.8506034398 23.1460970094
3 0.9322589269 25.3680558433
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.088311360083537
@@ 4 2 -459.087641910658988
@@ 4 3 -459.005986423504282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6089 %
Double Excitation Contribution : 1.3911 %
||T1||/||T2|| : 8.4192
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 | | -0.697887 |
| 3 2 | 1 1 | 3 | | 0.697914 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025734 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.025734 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.025733 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.025733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5977 %
Double Excitation Contribution : 1.4023 %
||T1||/||T2|| : 8.3853
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 | | 0.699767 |
| 3 2 | 1 1 | 3 | | 0.699683 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025777 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution : 1.3268 %
||T1||/||T2|| : 8.6238
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 | | -0.698357 |
| 3 2 | 2 1 | 4 | | 0.698380 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.026978 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.026978 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.026979 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.026979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8127263537 22.1154090685
2 0.8524698839 23.1968855388
3 0.8910563594 24.2468769478
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.125518996696030
@@ 4 2 -459.085775466492123
@@ 4 3 -459.047188991032158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6362 %
Double Excitation Contribution (+/-): 0.0887 % / 0.2751 %
||T1||/||T2|| : 16.5491
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 | | 0.700948 |
| 3 2 | 1 1 | 3 | | 0.700955 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012206 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5855 %
Double Excitation Contribution (+/-): 0.0869 % / 0.3276 %
||T1||/||T2|| : 15.4997
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 | | -0.701709 |
| 3 2 | 1 1 | 3 | | 0.701711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010178 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003650 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008875 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003651 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003754 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | 0.003131 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005431 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003754 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.006949 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005431 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.008875 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.006949 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004052 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006014 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007939 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.003064 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007397 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004938 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005515 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007397 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004284 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006285 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002859 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006285 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004193 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003265 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004884 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003265 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005515 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007397 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006285 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003265 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.004052 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006014 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.007938 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004284 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.003064 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.004193 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007397 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006285 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003265 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004938 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004884 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002859 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005515 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.002594 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010829 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.008491 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.004784 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.005419 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005515 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004115 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005147 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004781 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009359 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.008493 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005418 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005516 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005516 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007102 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.002896 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004599 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.005058 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004115 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.004054 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004115 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004115 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009359 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004781 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005147 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007208 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007102 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.003057 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.004054 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004781 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.002627 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004781 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.002896 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007431 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005277 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003087 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003681 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003708 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005515 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007431 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005139 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005314 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005277 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007431 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003029 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010574 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002846 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005207 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005459 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003196 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003637 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003697 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003087 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005277 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004190 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003709 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005515 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007431 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005139 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005314 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005277 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.002931 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003741 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005378 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006684 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | -0.003029 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004190 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003741 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.003681 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010574 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005378 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.002931 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005207 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | 0.002846 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.005459 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003196 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006684 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003637 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.003697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.002575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7223 %
Double Excitation Contribution (+/-): 0.0586 % / 0.2191 %
||T1||/||T2|| : 18.9486
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 | | 0.697621 |
| 3 2 | 2 1 | 4 | | 0.697624 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012709 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199722
Printed all double excitations greater than 0.010540
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 : -459.9382453504123873
Iter. 1: Coupled cluster CCSD energy : -459.9506554218510246
Iter. 2: Coupled cluster CCSD energy : -459.9529778092268657
Iter. 3: Coupled cluster CCSD energy : -459.9530713853807242
Iter. 4: Coupled cluster CCSD energy : -459.9530641853452266
Iter. 5: Coupled cluster CCSD energy : -459.9530629835101649
Iter. 6: Coupled cluster CCSD energy : -459.9530636626963087
Iter. 7: Coupled cluster CCSD energy : -459.9530636214852279
Iter. 8: Coupled cluster CCSD energy : -459.9530636202297842
CCSD energy converged to within 0.10D-07 is -459.953063620230
Final 2-norm of the CC vector function: 4.90485810D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9382453504
Total CCSD energy: -459.9530636202
+--------------------------------------------+
! 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 0.5970912785 16.2476801886
2 0.8084964074 22.0003063754
3 0.8455627988 23.0089341920
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.355972341697282
@@ 1 2 -459.144567212785034
@@ 1 3 -459.107500821421354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4290 %
Double Excitation Contribution : 4.5710 %
||T1||/||T2|| : 4.5692
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 | | 0.972943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.083622 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.049117 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060745 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.049117 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8681 %
Double Excitation Contribution : 4.1319 %
||T1||/||T2|| : 4.8169
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 | | 0.895274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.069498 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.042814 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.042814 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044794 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043699 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043699 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044794 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043699 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5115 %
Double Excitation Contribution : 2.4885 %
||T1||/||T2|| : 6.2598
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 | | -0.696489 |
| 3 3 | 1 1 | 20 | | 0.696490 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.035043 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031550
--------------------------
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 0.5767313697 15.6936588877
2 0.7154707603 19.4689497486
3 0.7656774281 20.8351426768
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.376332250497740
@@ 1 2 -459.237592859962376
@@ 1 3 -459.187386192134568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7915 %
Double Excitation Contribution (+/-): 0.2151 % / 0.9934 %
||T1||/||T2|| : 9.0414
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 | | 0.973524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.033299 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024677 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.029130 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024677 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.029130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1047 % / 0.6445 %
||T1||/||T2|| : 11.5101
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 | | 0.918656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.019482 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019544 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021352 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017953 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021352 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5795 %
Double Excitation Contribution (+/-): 0.1092 % / 0.3113 %
||T1||/||T2|| : 15.3881
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 | | 0.242512 |
| 1 1 | 3 2 | 11 | | 0.200366 |
| 2 2 | 1 1 | 17 | | 0.661463 |
| 3 3 | 1 1 | 20 | | 0.661463 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012988 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012988 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012988 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199579
Printed all double excitations greater than 0.012970
*******************************************************************************
--------------------------
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 0.4144298918 11.2772110145
2 0.6198987589 16.8683032998
3 0.8505030669 23.1433657244
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.538633728405387
@@ 2 2 -459.333164861327418
@@ 2 3 -459.102560553357250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1061 %
Double Excitation Contribution : 2.8939 %
||T1||/||T2|| : 5.7927
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 | | 0.981881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.049504 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035230 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.044648 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.040411 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.067153 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037234 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4845 %
Double Excitation Contribution : 2.5155 %
||T1||/||T2|| : 6.2253
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 | | 0.972684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059323 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041169 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034377 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0853 %
Double Excitation Contribution : 3.9147 %
||T1||/||T2|| : 4.9543
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 | | 0.969929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059116 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053345 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039571
*******************************************************************************
--------------------------
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 0.3997978433 10.8790527193
2 0.5690483254 15.4845926162
3 0.8230053900 22.3951158741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.553265776968146
@@ 2 2 -459.384015294839003
@@ 2 3 -459.130058230233033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1744 %
Double Excitation Contribution (+/-): 0.1776 % / 0.6480 %
||T1||/||T2|| : 10.9602
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 | | 0.985947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019332 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.025034 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020247 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4664 %
Double Excitation Contribution (+/-): 0.0762 % / 0.4574 %
||T1||/||T2|| : 13.6526
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 | | 0.973123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017807 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017879 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015399 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0579 %
Double Excitation Contribution (+/-): 0.1413 % / 0.8008 %
||T1||/||T2|| : 10.2540
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 | | 0.971790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019412
*******************************************************************************
--------------------------
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 0.4144298918 11.2772110145
2 0.6198987589 16.8683032998
3 0.8505030669 23.1433657244
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.538633728405387
@@ 3 2 -459.333164861327475
@@ 3 3 -459.102560553357250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1061 %
Double Excitation Contribution : 2.8939 %
||T1||/||T2|| : 5.7927
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 | | 0.981881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044648 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.049504 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035230 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.040411 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.067153 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037234 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4845 %
Double Excitation Contribution : 2.5155 %
||T1||/||T2|| : 6.2253
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 | | 0.972684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041169 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034377 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059323 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0853 %
Double Excitation Contribution : 3.9147 %
||T1||/||T2|| : 4.9543
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 | | 0.969929 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059116 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053345 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039571
*******************************************************************************
--------------------------
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 0.3997978433 10.8790527193
2 0.5690483254 15.4845926162
3 0.8230053900 22.3951158741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.553265776968146
@@ 3 2 -459.384015294839003
@@ 3 3 -459.130058230233033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1744 %
Double Excitation Contribution (+/-): 0.1776 % / 0.6480 %
||T1||/||T2|| : 10.9602
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 | | 0.985947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.025034 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020247 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030981 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4664 %
Double Excitation Contribution (+/-): 0.0762 % / 0.4574 %
||T1||/||T2|| : 13.6526
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 | | 0.973123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017807 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015399 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017879 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0579 %
Double Excitation Contribution (+/-): 0.1413 % / 0.8008 %
||T1||/||T2|| : 10.2540
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 | | 0.971790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019412
*******************************************************************************
--------------------------
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 0.8437567793 22.9597899026
2 0.8455627151 23.0089319155
3 0.9267691681 25.2186719059
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.109306840881175
@@ 4 2 -459.107500905081906
@@ 4 3 -459.026294452174000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2102 %
Double Excitation Contribution : 2.7898 %
||T1||/||T2|| : 5.9030
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 | | -0.693820 |
| 3 2 | 1 1 | 3 | | 0.693818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.021813 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.011569 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.011569 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020761 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008241 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.021813 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020761 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008241 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015513 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.015982 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.031766 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.031766 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010164 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020402 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020402 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010409 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011410 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.031766 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020402 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015513 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.015982 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010164 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010409 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.031766 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020402 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011410 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.031450 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014537 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.031450 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017172 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009680 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026232 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014537 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.031450 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.031450 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017172 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.007892 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017172 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009680 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009680 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017172 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009680 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026232 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.007892 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026232 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026232 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.022805 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018002 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.006946 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.006915 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.022805 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.012869 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018002 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.022805 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.021776 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007276 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.006957 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.006944 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014516 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018002 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.022805 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008460 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012869 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018002 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011493 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.021776 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007191 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.014516 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008460 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.021776 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.006946 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.021776 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011493 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.006957 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007192 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007276 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.006944 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.014516 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.014516 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.006915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2039 %
Double Excitation Contribution : 2.7961 %
||T1||/||T2|| : 5.8961
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 | | 0.695390 |
| 3 2 | 1 1 | 3 | | 0.695390 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.034985 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.034985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4759 %
Double Excitation Contribution : 2.5241 %
||T1||/||T2|| : 6.2143
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 | | -0.695191 |
| 3 2 | 2 1 | 4 | | 0.695189 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033881 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033881 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033881 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031775
*******************************************************************************
--------------------------
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 0.8090595055 22.0156290528
2 0.8450208853 22.9941879763
3 0.8876830691 24.1550850494
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.144004114731729
@@ 4 2 -459.108042734892877
@@ 4 3 -459.065380551150042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5263 %
||T1||/||T2|| : 12.6446
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 | | 0.700479 |
| 3 2 | 1 1 | 3 | | 0.700479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010246 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005656 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004747 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005656 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.009620 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003980 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004747 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010246 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.009620 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003980 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.005254 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003579 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007567 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.010259 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005012 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007862 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006596 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005450 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015471 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003194 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006038 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003168 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007190 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004690 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004321 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010153 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005009 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003983 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005501 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005450 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015471 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003194 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004321 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010153 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.005254 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003579 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007567 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010259 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006038 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005012 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003168 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.005009 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007862 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007190 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003983 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006596 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005501 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004690 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006626 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007468 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011154 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015661 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004346 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004843 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005278 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007468 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015661 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006626 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.008827 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004166 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004364 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004346 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.008827 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.009229 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004364 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012969 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004843 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004166 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009848 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012969 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005278 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004234 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003874 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004417 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011606 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005680 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007169 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009060 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003361 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011608 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004250 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005077 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005944 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003650 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003963 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003515 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004780 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003874 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004417 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011606 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.003933 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005680 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007169 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009060 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003749 |
| 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003389 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005556 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005568 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007152 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003361 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004780 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003933 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005556 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004234 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011608 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005568 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003749 |
| 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003389 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005077 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004250 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005944 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003650 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007152 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003963 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1363 %
Double Excitation Contribution (+/-): 0.1281 % / 0.7356 %
||T1||/||T2|| : 10.7134
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 | | -0.701300 |
| 3 2 | 1 1 | 3 | | 0.701300 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.019960 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.019960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4884 %
Double Excitation Contribution (+/-): 0.0665 % / 0.4451 %
||T1||/||T2|| : 13.9453
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 | | 0.697818 |
| 3 2 | 2 1 | 4 | | 0.697818 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017522 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014305
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 : -459.9530636202297842
Iter. 1: Coupled cluster CC3 energy : -459.9549392950696642
Iter. 2: Coupled cluster CC3 energy : -459.9550678480666193
Iter. 3: Coupled cluster CC3 energy : -459.9550843027212181
Iter. 4: Coupled cluster CC3 energy : -459.9550845221577333
Iter. 5: Coupled cluster CC3 energy : -459.9550845689299763
Iter. 6: Coupled cluster CC3 energy : -459.9550845446780727
Iter. 7: Coupled cluster CC3 energy : -459.9550845321867314
Iter. 8: Coupled cluster CC3 energy : -459.9550845318760821
CC3 energy converged to within 0.10D-07 is -459.955084531876
Final 2-norm of the CC vector function: 4.22791091D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9530636202
Total CC3 energy: -459.9550845319
+--------------------------------------------+
! 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= 0.845563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5957962806 16.2124415032
2 0.8070628470 21.9612972108
3 0.8433625046 22.9490611416
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.359288251241480
@@ 1 2 -459.148021684895525
@@ 1 3 -459.111722027253052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8394 %
Double Excitation Contribution : 5.1606 %
||T1||/||T2|| : 4.2869
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 | | 0.969899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088736 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053533 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064796 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053533 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5405 %
Double Excitation Contribution : 4.4595 %
||T1||/||T2|| : 4.6286
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 | | 0.892715 |
| 2 2 | 1 1 | 17 | | 0.197220 |
| 3 3 | 1 1 | 20 | | 0.197220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072572 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044219 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044219 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046432 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045314 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045314 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046432 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045314 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1667 %
Double Excitation Contribution : 2.8333 %
||T1||/||T2|| : 5.8561
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 | | -0.695144 |
| 3 3 | 1 1 | 20 | | 0.695144 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.046231 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.046231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033665
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= 0.843363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595797 16.212451
2 0.807064 21.961329
3 0.843364 22.949111
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.111720190963126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8394 %
Double Excitation Contribution : 5.1606 %
||T1||/||T2|| : 4.2869
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 | | 0.969899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088736 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053533 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064796 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053533 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5405 %
Double Excitation Contribution : 4.4595 %
||T1||/||T2|| : 4.6286
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 | | 0.892715 |
| 2 2 | 1 1 | 17 | | 0.197220 |
| 3 3 | 1 1 | 20 | | 0.197220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072572 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044219 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044219 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046432 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045314 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045314 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046432 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045314 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1667 %
Double Excitation Contribution : 2.8333 %
||T1||/||T2|| : 5.8561
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 | | -0.695144 |
| 3 3 | 1 1 | 20 | | 0.695144 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.046231 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.046231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033665
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= 0.807064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595820 16.213091
2 0.807088 21.961992
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.147996144626916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8468 %
Double Excitation Contribution : 5.1532 %
||T1||/||T2|| : 4.2901
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 | | 0.969937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088671 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053471 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064753 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053471 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5441 %
Double Excitation Contribution : 4.4559 %
||T1||/||T2|| : 4.6306
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 | | 0.892736 |
| 2 2 | 1 1 | 17 | | 0.197214 |
| 3 3 | 1 1 | 20 | | 0.197214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.072544 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044203 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044203 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046411 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045294 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045294 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046411 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045294 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042218
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595930 16.216085
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595930 16.216084
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.359154387605940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8902 %
Double Excitation Contribution : 5.1098 %
||T1||/||T2|| : 4.3093
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 | | 0.970159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.088356 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.053137 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.064480 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.053137 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.064480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045210
--------------------------
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= 0.765677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5757494122 15.6669384628
2 0.7144401246 19.4409047256
3 0.7642103560 20.7952216133
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.379335119720793
@@ 1 2 -459.240644407272327
@@ 1 3 -459.190874175912938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6486 %
Double Excitation Contribution (+/-): 0.2395 % / 1.1120 %
||T1||/||T2|| : 8.5437
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 | | 0.972709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035385 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026677 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031017 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026677 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.1100 % / 0.6887 %
||T1||/||T2|| : 11.1450
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 | | 0.916907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020108 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020243 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021918 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018627 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021918 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5562 %
Double Excitation Contribution (+/-): 0.1138 % / 0.3300 %
||T1||/||T2|| : 14.9775
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 | | 0.245231 |
| 2 2 | 1 1 | 17 | | 0.661152 |
| 3 3 | 1 1 | 20 | | 0.661152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005161 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007309 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003677 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002711 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.005187 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.003020 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006346 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003286 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002720 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.006072 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003390 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004150 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.003871 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.003210 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003898 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004072 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (-) 140 | -0.002775 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003178 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006180 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006608 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005956 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006157 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008670 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002708 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005623 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005364 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004939 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003423 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003835 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006348 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004802 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.006072 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003390 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004150 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.003871 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.003210 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003898 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004072 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (-) 194 | 0.002775 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003178 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006180 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006608 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005956 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006157 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008670 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002708 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005623 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005364 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004939 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003423 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003835 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006348 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004802 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003831 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012618 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003869 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003869 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.007244 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003831 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003191 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002786 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008784 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005568 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008236 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003396 |
| 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.003337 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.009247 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004362 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013192 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005642 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.004796 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006610 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002840 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009083 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004553 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004721 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.005638 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004976 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002787 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004072 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013192 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003423 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009083 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003835 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002787 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003344 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | (-) 316 | 0.002915 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004070 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003344 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011548 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004070 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003191 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002786 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008784 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005568 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008236 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003396 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004072 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013192 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003423 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009083 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003835 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002787 |
| 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.003337 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.009247 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004362 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013192 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005642 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.004796 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006610 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002840 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009083 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004553 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004721 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.005638 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004976 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002787 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003344 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004070 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003344 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | (-) 448 | 0.002915 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004070 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | (-) 497 | 0.002775 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | (-) 509 | 0.002775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.002665
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= 0.764210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575749 15.666917
2 0.714440 19.440912
3 0.764211 20.795239
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.190873526719940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6486 %
Double Excitation Contribution (+/-): 0.2395 % / 1.1120 %
||T1||/||T2|| : 8.5437
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 | | 0.972709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035386 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026677 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031017 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026677 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.1100 % / 0.6887 %
||T1||/||T2|| : 11.1450
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 | | 0.916908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020108 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020243 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021918 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018627 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021918 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5562 %
Double Excitation Contribution (+/-): 0.1138 % / 0.3300 %
||T1||/||T2|| : 14.9775
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 | | 0.245229 |
| 2 2 | 1 1 | 17 | | 0.661153 |
| 3 3 | 1 1 | 20 | | 0.661152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005161 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007309 |
| 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.003677 |
| 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002711 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.005187 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.003020 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006346 |
| 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003286 |
| 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.002720 |
| 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.006072 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003390 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.004150 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.003871 |
| 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.003210 |
| 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003898 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.004072 |
| 2 1 2 1 | 1 4 1 1 | 17 4 | (-) 140 | -0.002775 |
| 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003178 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.006180 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.006608 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.005956 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006157 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008670 |
| 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002708 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.005623 |
| 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005364 |
| 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004939 |
| 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.003423 |
| 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003835 |
| 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006348 |
| 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004802 |
| 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.006072 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003390 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.004150 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.003871 |
| 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.003210 |
| 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003898 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.004072 |
| 3 1 3 1 | 1 4 1 1 | 20 4 | (-) 194 | 0.002775 |
| 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003178 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.006180 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.006608 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.005956 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006157 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008670 |
| 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002708 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.005623 |
| 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005364 |
| 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004939 |
| 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.003423 |
| 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003835 |
| 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006348 |
| 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004802 |
| 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003831 |
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012618 |
| 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003869 |
| 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003869 |
| 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.007244 |
| 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003831 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003191 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002786 |
| 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.008784 |
| 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005568 |
| 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008236 |
| 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003396 |
| 1 2 2 1 | 1 1 1 1 | 7 1 | (-) 275 | 0.003337 |
| 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.009247 |
| 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004362 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013192 |
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005642 |
| 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.004796 |
| 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.006610 |
| 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002840 |
| 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.009083 |
| 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004553 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004721 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.005638 |
| 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.004976 |
| 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.002787 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.004072 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013192 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.003423 |
| 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.009083 |
| 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003835 |
| 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.002787 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.003344 |
| 1 1 2 2 | 5 2 1 1 | 11 8 | (-) 316 | 0.002915 |
| 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004070 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.003344 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.011548 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004070 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003191 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002786 |
| 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.008784 |
| 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005568 |
| 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008236 |
| 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003396 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.004072 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013192 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.003423 |
| 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.009083 |
| 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003835 |
| 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.002787 |
| 1 3 3 1 | 1 1 1 1 | 8 1 | (-) 402 | 0.003337 |
| 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.009247 |
| 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004362 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013192 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005642 |
| 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.004796 |
| 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.006610 |
| 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002840 |
| 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.009083 |
| 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004553 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004721 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.005638 |
| 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.004976 |
| 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.002787 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.003344 |
| 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004070 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.003344 |
| 1 1 3 3 | 5 2 1 1 | 12 9 | (-) 448 | 0.002915 |
| 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004070 |
| 3 4 2 1 | 1 1 1 1 | 3 1 | (-) 497 | 0.002775 |
| 2 4 3 1 | 1 1 1 1 | 6 1 | (-) 509 | 0.002775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.002665
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= 0.714440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575769 15.667467
2 0.714467 19.441639
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.240617414191718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.2390 % / 1.1102 %
||T1||/||T2|| : 8.5510
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 | | 0.972724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035355 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026644 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.030991 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026644 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.030991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2021 %
Double Excitation Contribution (+/-): 0.1099 % / 0.6880 %
||T1||/||T2|| : 11.1506
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 | | 0.916917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.020098 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.020233 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021908 |
| 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018616 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021908 |
| 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017865
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575828 15.669077
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.379256540450115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6577 %
Double Excitation Contribution (+/-): 0.2379 % / 1.1044 %
||T1||/||T2|| : 8.5731
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 | | 0.972763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.035264 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026542 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.030906 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026542 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.030906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023172
*******************************************************************************
--------------------------
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= 0.850503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4131793311 11.2431815255
2 0.6177479008 16.8097754739
3 0.8491369552 23.1061919335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.541905200801409
@@ 2 2 -459.337336631064318
@@ 2 3 -459.105947576723452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8143 %
Double Excitation Contribution : 3.1857 %
||T1||/||T2|| : 5.5127
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 | | 0.980361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.053259 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035915 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047628 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043314 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070846 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039052 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3406 %
Double Excitation Contribution : 2.6594 %
||T1||/||T2|| : 6.0500
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061875 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042212 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034845 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7366
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 | | 0.967871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062108 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054936 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041313
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= 0.849137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413180 11.243194
2 0.617749 16.809808
3 0.849138 23.106209
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.105946940769513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8143 %
Double Excitation Contribution : 3.1857 %
||T1||/||T2|| : 5.5127
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 | | 0.980361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.053259 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035915 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047628 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043314 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070846 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039052 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3406 %
Double Excitation Contribution : 2.6594 %
||T1||/||T2|| : 6.0500
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061875 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042212 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034845 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7366
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 | | 0.967871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062108 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.054936 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041313
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= 0.617749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413300 11.246463
2 0.617947 16.815199
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= 0.617947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413300 11.246461
2 0.617947 16.815195
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.337137470943503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8376 %
Double Excitation Contribution : 3.1624 %
||T1||/||T2|| : 5.5337
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 | | 0.980481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052936 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035860 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047392 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043109 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070530 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038922 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3509 %
Double Excitation Contribution : 2.6491 %
||T1||/||T2|| : 6.0620
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 | | 0.972116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.061707 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042138 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.034812 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.034812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413396 11.249087
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.541688184861925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8552 %
Double Excitation Contribution : 3.1448 %
||T1||/||T2|| : 5.5496
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 | | 0.980571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052694 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035816 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047212 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042956 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.070292 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038828 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
*******************************************************************************
--------------------------
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= 0.823005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3987073126 10.8493778709
2 0.5673578106 15.4385913680
3 0.8219182832 22.3655341946
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.556377219260582
@@ 2 2 -459.387726721304887
@@ 2 3 -459.133166248628640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7134 %
||T1||/||T2|| : 10.4359
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 | | 0.985459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020941 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026894 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021693 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4375 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4828 %
||T1||/||T2|| : 13.2956
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 | | 0.973215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018411 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018118 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015638 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9630 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8848 %
||T1||/||T2|| : 9.7691
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 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034027 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
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= 0.821918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398707 10.849374
2 0.567358 15.438609
3 0.821918 22.365535
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.133166205596751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7134 %
||T1||/||T2|| : 10.4359
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 | | 0.985459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020941 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026894 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021693 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4375 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4828 %
||T1||/||T2|| : 13.2956
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 | | 0.973215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018411 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018118 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015638 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9630 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8848 %
||T1||/||T2|| : 9.7691
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 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034027 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
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= 0.567358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398825 10.852584
2 0.567547 15.443749
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= 0.567547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398825 10.852584
2 0.567547 15.443746
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.387537284279972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7077 %
||T1||/||T2|| : 10.4779
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 | | 0.985500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020782 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026725 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021580 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4397 %
Double Excitation Contribution (+/-): 0.0794 % / 0.4809 %
||T1||/||T2|| : 13.3221
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 | | 0.973221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018372 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018098 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.015617 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014971
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398897 10.854552
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.556187077266543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1014 %
Double Excitation Contribution (+/-): 0.1940 % / 0.7047 %
||T1||/||T2|| : 10.5014
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 | | 0.985526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020704 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026639 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021517 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018959
*******************************************************************************
--------------------------
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= 0.850503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4131793311 11.2431815255
2 0.6177479008 16.8097754739
3 0.8491369552 23.1061919335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.541905200801409
@@ 3 2 -459.337336631064261
@@ 3 3 -459.105947576723452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8143 %
Double Excitation Contribution : 3.1857 %
||T1||/||T2|| : 5.5127
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 | | 0.980361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047628 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.053259 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035915 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043314 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070846 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039052 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3406 %
Double Excitation Contribution : 2.6594 %
||T1||/||T2|| : 6.0500
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042212 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034845 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061875 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7366
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 | | 0.967871 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062108 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054936 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041313
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= 0.849137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413180 11.243194
2 0.617749 16.809808
3 0.849138 23.106209
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.105946940769513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8143 %
Double Excitation Contribution : 3.1857 %
||T1||/||T2|| : 5.5127
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 | | 0.980361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047628 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.053259 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035915 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043314 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070846 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039052 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3406 %
Double Excitation Contribution : 2.6594 %
||T1||/||T2|| : 6.0500
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 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042212 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034845 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061875 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7366
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 | | 0.967871 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062108 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.054936 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041313
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= 0.617749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413300 11.246463
2 0.617947 16.815199
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= 0.617947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413300 11.246461
2 0.617947 16.815195
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.337137470943503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8376 %
Double Excitation Contribution : 3.1624 %
||T1||/||T2|| : 5.5337
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 | | 0.980481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047392 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052936 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035860 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043109 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070530 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038922 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3509 %
Double Excitation Contribution : 2.6491 %
||T1||/||T2|| : 6.0620
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 | | 0.972116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042138 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.034812 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.061707 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.034812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413396 11.249087
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.541688184861925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8552 %
Double Excitation Contribution : 3.1448 %
||T1||/||T2|| : 5.5496
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 | | 0.980571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047212 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052694 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035816 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042956 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.070292 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038828 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
*******************************************************************************
--------------------------
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= 0.823005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3987073126 10.8493778709
2 0.5673578106 15.4385913680
3 0.8219182832 22.3655341946
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.556377219260582
@@ 3 2 -459.387726721304887
@@ 3 3 -459.133166248628640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7134 %
||T1||/||T2|| : 10.4359
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 | | 0.985459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026894 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021693 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032742 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4375 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4828 %
||T1||/||T2|| : 13.2956
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 | | 0.973215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018411 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015638 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018118 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9630 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8848 %
||T1||/||T2|| : 9.7691
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 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.020545 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
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= 0.821918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398707 10.849374
2 0.567358 15.438609
3 0.821918 22.365535
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.133166205596751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7134 %
||T1||/||T2|| : 10.4359
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 | | 0.985459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026894 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021693 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032742 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4375 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4828 %
||T1||/||T2|| : 13.2956
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 | | 0.973215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018411 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015638 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018118 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.015000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9630 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8848 %
||T1||/||T2|| : 9.7691
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 | | 0.971046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.020545 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
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= 0.567358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398825 10.852584
2 0.567547 15.443749
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= 0.567547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398825 10.852584
2 0.567547 15.443746
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.387537284279972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0974 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7077 %
||T1||/||T2|| : 10.4779
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 | | 0.985500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026725 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021580 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032586 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4397 %
Double Excitation Contribution (+/-): 0.0794 % / 0.4809 %
||T1||/||T2|| : 13.3221
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 | | 0.973221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.018372 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.015617 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018098 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014971
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398897 10.854552
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.556187077266543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1014 %
Double Excitation Contribution (+/-): 0.1940 % / 0.7047 %
||T1||/||T2|| : 10.5014
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 | | 0.985526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026639 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021517 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032503 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018959
*******************************************************************************
--------------------------
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= 0.926769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8416882373 22.9035020090
2 0.8432870110 22.9470068550
3 0.9247875569 25.1647495240
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.113396294619406
@@ 4 2 -459.111797520897881
@@ 4 3 -459.030296974953103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0479 %
Double Excitation Contribution : 2.9521 %
||T1||/||T2|| : 5.7336
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 | | -0.693056 |
| 3 2 | 1 1 | 3 | | 0.693055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022167 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012041 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012041 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021251 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008182 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021251 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008182 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015850 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016411 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032242 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032242 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010579 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020736 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020736 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010656 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011549 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032242 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020736 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015850 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016411 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010579 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010656 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032242 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020736 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011549 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032132 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018497 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032132 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018272 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009611 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026613 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018497 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032132 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032132 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018272 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008432 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018272 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009611 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009611 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018272 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009611 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026613 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008432 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026613 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026613 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023439 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018608 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007325 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007034 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023439 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013306 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018608 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023439 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022368 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007671 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007316 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007252 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015028 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018608 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023439 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008673 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013306 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018608 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011770 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022368 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007454 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015028 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008673 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022368 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007325 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022368 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011770 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007316 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007454 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007671 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007252 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015028 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015028 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.006873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8402 %
Double Excitation Contribution : 3.1598 %
||T1||/||T2|| : 5.5360
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 | | 0.693972 |
| 3 2 | 1 1 | 3 | | 0.693973 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046572 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3739 %
Double Excitation Contribution : 2.6261 %
||T1||/||T2|| : 6.0892
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 | | -0.694520 |
| 3 2 | 2 1 | 4 | | 0.694518 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.034436 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.034436 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.034436 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.034436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032411
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= 0.924788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841690 22.903542
2 0.843289 22.947055
3 0.924789 25.164793
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.030295391220761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0479 %
Double Excitation Contribution : 2.9521 %
||T1||/||T2|| : 5.7336
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 | | -0.693056 |
| 3 2 | 1 1 | 3 | | 0.693056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022167 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012041 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012041 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021251 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008182 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022167 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021251 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008182 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015850 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016411 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032242 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032242 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010579 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020736 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020736 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010656 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011549 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032242 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020736 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015850 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016411 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010579 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010656 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032242 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020736 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011549 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032132 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018497 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032132 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018272 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009611 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026613 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018497 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032132 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032132 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018272 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008432 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018272 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009611 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009611 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018272 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009611 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026613 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008432 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026613 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026613 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023439 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018608 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007325 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007034 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023439 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013306 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018608 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023439 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022368 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007671 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007316 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007252 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015028 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018608 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023439 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008673 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013306 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018608 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011770 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022368 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007454 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015028 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008673 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022368 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007325 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022368 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011770 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007316 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007454 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007671 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007252 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015028 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015028 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.006873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8402 %
Double Excitation Contribution : 3.1598 %
||T1||/||T2|| : 5.5360
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 | | 0.693972 |
| 3 2 | 1 1 | 3 | | 0.693973 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046572 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3739 %
Double Excitation Contribution : 2.6261 %
||T1||/||T2|| : 6.0892
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 | | -0.694520 |
| 3 2 | 2 1 | 4 | | 0.694518 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.034436 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.034436 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.034436 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.034436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032411
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= 0.843289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841752 22.905249
2 0.843365 22.949132
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.111719412716070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0522 %
Double Excitation Contribution : 2.9478 %
||T1||/||T2|| : 5.7380
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 | | -0.693072 |
| 3 2 | 1 1 | 3 | | 0.693072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022155 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012024 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012024 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021239 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008180 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022155 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021239 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008180 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015844 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016399 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032225 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032225 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010568 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020724 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020724 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010647 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011544 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032225 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020724 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015844 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016399 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010568 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010647 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032225 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020724 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011544 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032102 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018433 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032102 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018254 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009609 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026604 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018433 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032102 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032102 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018254 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008424 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018254 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009609 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009609 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018254 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009609 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026604 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008424 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026604 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026604 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023419 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018596 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007316 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007030 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023419 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013295 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018596 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023419 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022355 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007663 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007301 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007248 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015018 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018596 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023419 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008660 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013295 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018596 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011763 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022355 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007449 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015018 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008660 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022355 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007316 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022355 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011763 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007301 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007449 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007663 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007248 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015018 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015018 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.006868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8534 %
Double Excitation Contribution : 3.1466 %
||T1||/||T2|| : 5.5480
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 | | 0.694015 |
| 3 2 | 1 1 | 3 | | 0.694015 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.046156 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.046156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841754 22.905279
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.113331004938857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0522 %
Double Excitation Contribution : 2.9478 %
||T1||/||T2|| : 5.7380
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 | | -0.693072 |
| 3 2 | 1 1 | 3 | | 0.693072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.022155 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.012024 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.012024 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021239 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008180 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.022155 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.021239 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008180 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015844 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.016399 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032225 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032225 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.010568 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020724 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.020724 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.010647 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011544 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032225 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.020724 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015844 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.016399 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.010568 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.010647 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032225 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.020724 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011544 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.032102 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018433 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.032102 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018254 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.009609 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.026604 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018433 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.032102 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.032102 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.018254 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008424 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.018254 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.009609 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.009609 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.018254 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.009609 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.026604 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008424 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.026604 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.026604 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023419 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.018596 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007316 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007030 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023419 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.013295 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.018596 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023419 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.022355 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007663 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007301 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007248 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015018 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.018596 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023419 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.008660 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.013295 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018596 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011763 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.022355 |
| 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007449 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.015018 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.008660 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.022355 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007316 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.022355 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011763 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007301 |
| 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007449 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007663 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007248 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.015018 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.015018 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.006868
*******************************************************************************
--------------------------
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= 0.887683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8069501318 21.9582300736
2 0.8430034996 22.9392921191
3 0.8858754261 24.1058965823
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.148134400115225
@@ 4 2 -459.112081032232538
@@ 4 3 -459.069209105757750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3346 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5675 %
||T1||/||T2|| : 12.2185
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 | | 0.700199 |
| 3 2 | 1 1 | 3 | | 0.700199 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0005 %
Double Excitation Contribution (+/-): 0.1568 % / 0.8427 %
||T1||/||T2|| : 9.9525
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 | | -0.700620 |
| 3 2 | 1 1 | 3 | | 0.700620 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023819 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027157 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4678 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4627 %
||T1||/||T2|| : 13.6705
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 | | 0.697542 |
| 3 2 | 2 1 | 4 | | 0.697542 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017745 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014591
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= 0.885875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.806951 21.958258
2 0.843004 22.939316
3 0.885877 24.105927
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.069207981597117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3346 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5675 %
||T1||/||T2|| : 12.2185
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 | | 0.700200 |
| 3 2 | 1 1 | 3 | | 0.700200 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0005 %
Double Excitation Contribution (+/-): 0.1568 % / 0.8427 %
||T1||/||T2|| : 9.9525
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 | | -0.700620 |
| 3 2 | 1 1 | 3 | | 0.700620 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023819 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027157 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4678 %
Double Excitation Contribution (+/-): 0.0696 % / 0.4627 %
||T1||/||T2|| : 13.6705
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 | | 0.697542 |
| 3 2 | 2 1 | 4 | | 0.697542 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017745 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014591
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= 0.843004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.806975 21.958917
2 0.843045 22.940423
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.112039477822975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3346 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5675 %
||T1||/||T2|| : 12.2185
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 | | 0.700200 |
| 3 2 | 1 1 | 3 | | 0.700200 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016699 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.1560 % / 0.8405 %
||T1||/||T2|| : 9.9673
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 | | -0.700630 |
| 3 2 | 1 1 | 3 | | 0.700630 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.023693 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.027028 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.027028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019965
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.806975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807015 21.960007
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.148069086262865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3357 %
Double Excitation Contribution (+/-): 0.0978 % / 0.5665 %
||T1||/||T2|| : 12.2283
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 | | 0.700204 |
| 3 2 | 1 1 | 3 | | 0.700204 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.016672 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.016672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016301
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7941919551
Total MP2 energy: -459.9379470505
Total CC2 energy: -459.9382453504
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6057437 | 16.48312 | 132945.373 | 97.16 |
| ^1A1 | 2 | 0.8185403 | 22.27362 | 179648.838 | 97.89 |
| ^1A1 | 3 | 0.8506036 | 23.14610 | 186685.918 | 98.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5840415 | 15.89258 | 128182.289 | 99.19 |
| ^3A1 | 2 | 0.7209507 | 19.61807 | 158230.382 | 99.57 |
| ^3A1 | 3 | 0.7676150 | 20.88787 | 168472.026 | 99.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4174704 | 11.35995 | 91624.154 | 97.96 |
| ^1B1 | 2 | 0.6235614 | 16.96797 | 136855.915 | 98.52 |
| ^1B1 | 3 | 0.8599370 | 23.40008 | 188734.354 | 97.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4022900 | 10.94687 | 88292.444 | 99.36 |
| ^3B1 | 2 | 0.5712728 | 15.54512 | 125379.880 | 99.65 |
| ^3B1 | 3 | 0.8305540 | 22.60052 | 182285.530 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4174704 | 11.35995 | 91624.154 | 97.96 |
| ^1B2 | 2 | 0.6235614 | 16.96797 | 136855.915 | 98.52 |
| ^1B2 | 3 | 0.8599370 | 23.40008 | 188734.354 | 97.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4022900 | 10.94687 | 88292.444 | 99.36 |
| ^3B2 | 2 | 0.5712728 | 15.54512 | 125379.880 | 99.65 |
| ^3B2 | 3 | 0.8305540 | 22.60052 | 182285.530 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8499340 | 23.12788 | 186538.947 | 98.61 |
| ^1A2 | 2 | 0.8506034 | 23.14610 | 186685.875 | 98.60 |
| ^1A2 | 3 | 0.9322589 | 25.36806 | 204607.182 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8127264 | 22.11541 | 178372.815 | 99.64 |
| ^3A2 | 2 | 0.8524699 | 23.19689 | 187095.512 | 99.59 |
| ^3A2 | 3 | 0.8910564 | 24.24688 | 195564.264 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3325016562
2 ^1A1 -459.1197050080
3 ^1A1 -459.0876417122
1 ^3A1 -459.3542038645
2 ^3A1 -459.2172946784
3 ^3A1 -459.1706303142
1 ^1B1 -459.5207749819
2 ^1B1 -459.3146839151
3 ^1B1 -459.0783083533
1 ^3B1 -459.5359553693
2 ^3B1 -459.3669725793
3 ^3B1 -459.1076913569
1 ^1B2 -459.5207749819
2 ^1B2 -459.3146839151
3 ^1B2 -459.0783083533
1 ^3B2 -459.5359553693
2 ^3B2 -459.3669725793
3 ^3B2 -459.1076913569
1 ^1A2 -459.0883113601
2 ^1A2 -459.0876419107
3 ^1A2 -459.0059864235
1 ^3A2 -459.1255189967
2 ^3A2 -459.0857754665
3 ^3A2 -459.0471889910
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9382453504
Total CCSD energy: -459.9530636202
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5970913 | 16.24768 | 131046.387 | 95.43 |
| ^1A1 | 2 | 0.8084964 | 22.00031 | 177444.449 | 95.87 |
| ^1A1 | 3 | 0.8455628 | 23.00893 | 185579.582 | 97.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5767314 | 15.69366 | 126577.904 | 98.79 |
| ^3A1 | 2 | 0.7154708 | 19.46895 | 157027.680 | 99.25 |
| ^3A1 | 3 | 0.7656774 | 20.83514 | 168046.770 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4144299 | 11.27721 | 90956.847 | 97.11 |
| ^1B1 | 2 | 0.6198988 | 16.86830 | 136052.050 | 97.48 |
| ^1B1 | 3 | 0.8505031 | 23.14337 | 186663.845 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3997978 | 10.87905 | 87745.483 | 99.17 |
| ^3B1 | 2 | 0.5690483 | 15.48459 | 124891.670 | 99.47 |
| ^3B1 | 3 | 0.8230054 | 22.39512 | 180628.803 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4144299 | 11.27721 | 90956.847 | 97.11 |
| ^1B2 | 2 | 0.6198988 | 16.86830 | 136052.050 | 97.48 |
| ^1B2 | 3 | 0.8505031 | 23.14337 | 186663.845 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3997978 | 10.87905 | 87745.483 | 99.17 |
| ^3B2 | 2 | 0.5690483 | 15.48459 | 124891.670 | 99.47 |
| ^3B2 | 3 | 0.8230054 | 22.39512 | 180628.803 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8437568 | 22.95979 | 185183.206 | 97.21 |
| ^1A2 | 2 | 0.8455627 | 23.00893 | 185579.563 | 97.20 |
| ^1A2 | 3 | 0.9267692 | 25.21867 | 203402.320 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8090595 | 22.01563 | 177568.035 | 99.38 |
| ^3A2 | 2 | 0.8450209 | 22.99419 | 185460.646 | 99.14 |
| ^3A2 | 3 | 0.8876831 | 24.15509 | 194823.913 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3559723417
2 ^1A1 -459.1445672128
3 ^1A1 -459.1075008214
1 ^3A1 -459.3763322505
2 ^3A1 -459.2375928600
3 ^3A1 -459.1873861921
1 ^1B1 -459.5386337284
2 ^1B1 -459.3331648613
3 ^1B1 -459.1025605534
1 ^3B1 -459.5532657770
2 ^3B1 -459.3840152948
3 ^3B1 -459.1300582302
1 ^1B2 -459.5386337284
2 ^1B2 -459.3331648613
3 ^1B2 -459.1025605534
1 ^3B2 -459.5532657770
2 ^3B2 -459.3840152948
3 ^3B2 -459.1300582302
1 ^1A2 -459.1093068409
2 ^1A2 -459.1075009051
3 ^1A2 -459.0262944522
1 ^3A2 -459.1440041147
2 ^3A2 -459.1080427349
3 ^3A2 -459.0653805512
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9530636202
Total CC3 energy: -459.9550845319
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5959301 | 16.21608 | 130791.548 | 94.89 |
| ^1A1 | 2 | 0.8070884 | 21.96199 | 177135.425 | 95.54 |
| ^1A1 | 3 | 0.8433643 | 22.94911 | 185097.076 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5758280 | 15.66908 | 126379.635 | 98.66 |
| ^3A1 | 2 | 0.7144671 | 19.44164 | 156807.406 | 99.20 |
| ^3A1 | 3 | 0.7642110 | 20.79524 | 167724.927 | 99.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4133963 | 11.24909 | 90730.010 | 96.86 |
| ^1B1 | 2 | 0.6179471 | 16.81519 | 135623.702 | 97.35 |
| ^1B1 | 3 | 0.8491376 | 23.10621 | 186364.158 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3988975 | 10.85455 | 87547.871 | 99.10 |
| ^3B1 | 2 | 0.5675472 | 15.44375 | 124562.222 | 99.44 |
| ^3B1 | 3 | 0.8219183 | 22.36554 | 180390.220 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4133963 | 11.24909 | 90730.010 | 96.86 |
| ^1B2 | 2 | 0.6179471 | 16.81519 | 135623.702 | 97.35 |
| ^1B2 | 3 | 0.8491376 | 23.10621 | 186364.158 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3988975 | 10.85455 | 87547.871 | 99.10 |
| ^3B2 | 2 | 0.5675472 | 15.44375 | 124562.222 | 99.44 |
| ^3B2 | 3 | 0.8219183 | 22.36554 | 180390.220 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8417535 | 22.90528 | 184743.543 | 97.05 |
| ^1A2 | 2 | 0.8433651 | 22.94913 | 185097.247 | 96.85 |
| ^1A2 | 3 | 0.9247891 | 25.16479 | 202967.754 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8070154 | 21.96001 | 177119.416 | 99.34 |
| ^3A2 | 2 | 0.8430451 | 22.94042 | 185027.001 | 99.00 |
| ^3A2 | 3 | 0.8858766 | 24.10593 | 194427.428 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3591543876
2 ^1A1 -459.1479961446
3 ^1A1 -459.1117201910
1 ^3A1 -459.3792565405
2 ^3A1 -459.2406174142
3 ^3A1 -459.1908735267
1 ^1B1 -459.5416881849
2 ^1B1 -459.3371374709
3 ^1B1 -459.1059469408
1 ^3B1 -459.5561870773
2 ^3B1 -459.3875372843
3 ^3B1 -459.1331662056
1 ^1B2 -459.5416881849
2 ^1B2 -459.3371374709
3 ^1B2 -459.1059469408
1 ^3B2 -459.5561870773
2 ^3B2 -459.3875372843
3 ^3B2 -459.1331662056
1 ^1A2 -459.1133310049
2 ^1A2 -459.1117194127
3 ^1A2 -459.0302953912
1 ^3A2 -459.1480690863
2 ^3A2 -459.1120394778
3 ^3A2 -459.0692079816
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114.497 48.339
Date and time (Linux) : Thu Jan 16 08:26:17 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 55 seconds
Total wall time used in DALTON: 48.40 seconds
Date and time (Linux) : Thu Jan 16 08:26:17 2020
Host name : nazare094.cluster
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