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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-32.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 08:21:58 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.808974 0.000000 1.000000 0.000000
IC 2.808974 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179915.89 MHz ( 6.001348 cm-1)
@ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333
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: 0.08 seconds
Total wall time used in HERMIT: 0.05 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
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
-0.326678 -0.222224 -0.184797 -0.021341
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 08:21:58 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003950
@ MULPOP H 0.04; Cl -0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0
Virial theorem: -V/T = 2.000251
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0
Virial theorem: -V/T = 2.001094
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0
Virial theorem: -V/T = 2.000862
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0
Virial theorem: -V/T = 2.000881
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0
Virial theorem: -V/T = 2.000888
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0
Virial theorem: -V/T = 2.000889
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0
Virial theorem: -V/T = 2.000889
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.030956968629 8.45D-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 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097
0.03522221 0.54280980 0.72355131 0.81972929 0.98759889
1.06827382 1.97392606 3.14896654
2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
4 A2 0.98759889
E(LUMO) : 0.03522221 au (symmetry 1)
- E(HOMO) : -0.46394418 au (symmetry 2)
------------------------------------------
gap : 0.49916639 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.018 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.030956968629
@ Nuclear repulsion: 5.312500000000
@ Electronic energy: -465.343456968629
@ Final gradient norm: 0.000000844610
Date and time (Linux) : Thu Jan 16 08:21:58 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 0.0000 -0.0002 -0.0002 0.1429 0.5683 0.5467 1.9944
2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405
3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479
4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004
5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020
6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064
7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404
8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082
9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746
Orbital 8 9 10 11 12 13
1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330
2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482
3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748
4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074
5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669
6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475
7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486
8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145
9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076
10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997
11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366
12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366
13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804
2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311
3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079
4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499
5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804
2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311
3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079
4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499
5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:21:58 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.1923272081822915
Iter. 1: Coupled cluster CC2 energy : -460.1923127493876677
Iter. 2: Coupled cluster CC2 energy : -460.1931984186837781
Iter. 3: Coupled cluster CC2 energy : -460.1933199900013847
Iter. 4: Coupled cluster CC2 energy : -460.1933111651525792
Iter. 5: Coupled cluster CC2 energy : -460.1933113322444910
Iter. 6: Coupled cluster CC2 energy : -460.1933116583810488
Iter. 7: Coupled cluster CC2 energy : -460.1933116457489064
Iter. 8: Coupled cluster CC2 energy : -460.1933116294289903
Iter. 9: Coupled cluster CC2 energy : -460.1933116288556107
CC2 energy converged to within 0.10D-07 is -460.193311628856
Final 2-norm of the CC vector function: 1.16759599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total MP2 energy: -460.1923272082
Total CC2 energy: -460.1933116289
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3690316500 10.0418620136
2 0.6958102793 18.9339608473
3 0.7994909120 21.7552543797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.824279978863103
@@ 1 2 -459.497501349554511
@@ 1 3 -459.393820716821551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6446 %
Double Excitation Contribution : 2.3554 %
||T1||/||T2|| : 6.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.977066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039264 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.067580 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.032030 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.041964 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034622 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4300 %
Double Excitation Contribution : 10.5700 %
||T1||/||T2|| : 2.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.922109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.164376 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.113083 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.068600 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066912 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066912 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066912 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.189135
Printed all double excitations greater than 0.065023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1801 %
Double Excitation Contribution : 4.8199 %
||T1||/||T2|| : 4.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | -0.952690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.160498 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.058608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1833494697 4.9891928658
2 0.6405450422 17.4301172477
3 0.7095035480 19.3065736431
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.009962159115616
@@ 1 2 -459.552766586635016
@@ 1 3 -459.483808080850110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6464 %
Double Excitation Contribution (+/-): 0.0897 % / 0.2640 %
||T1||/||T2|| : 16.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.979279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016009 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.014050 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015692 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015042 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6603 %
Double Excitation Contribution (+/-): 0.1017 % / 1.2380 %
||T1||/||T2|| : 8.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.926370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.043913 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024198 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024198 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029000 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029000 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029000 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4440 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4233 %
||T1||/||T2|| : 13.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.978126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016552 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019464 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.029451 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015087 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015339 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.015281 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015339 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.015281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747234411 4.7544666858
2 0.6704290843 18.2433033995
3 0.8217402812 22.3606905115
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.018588187773503
@@ 2 2 -459.522882544514687
@@ 2 3 -459.371571347694214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution : 4.2126 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.972269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.143052 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8177 %
Double Excitation Contribution : 6.1823 %
||T1||/||T2|| : 3.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.960224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059711 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.178031 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6753 %
Double Excitation Contribution : 2.3247 %
||T1||/||T2|| : 6.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | -0.980531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.051555 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035701 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034788 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035700 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534963581 4.1768483738
2 0.6609112350 17.9843095448
3 0.7846113307 21.3503603760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.039815270802762
@@ 2 2 -459.532400393835076
@@ 2 3 -459.408700298125780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.1629 % / 0.8208 %
||T1||/||T2|| : 10.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.059436 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021771 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0120 %
Double Excitation Contribution (+/-): 0.6041 % / 1.3839 %
||T1||/||T2|| : 7.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.970442 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.065018 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.085776 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.1609 % / 0.5233 %
||T1||/||T2|| : 12.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.974749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.032732 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018537 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016542
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747234411 4.7544666858
2 0.6704290843 18.2433033995
3 0.8217402812 22.3606905115
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.018588187773503
@@ 3 2 -459.522882544514744
@@ 3 3 -459.371571347694214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7874 %
Double Excitation Contribution : 4.2126 %
||T1||/||T2|| : 4.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.972269 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.143052 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8177 %
Double Excitation Contribution : 6.1823 %
||T1||/||T2|| : 3.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.960224 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059711 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.178031 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6753 %
Double Excitation Contribution : 2.3247 %
||T1||/||T2|| : 6.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | -0.980531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034788 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.051555 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035701 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035700 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534963581 4.1768483738
2 0.6609112350 17.9843095448
3 0.7846113307 21.3503603760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.039815270802762
@@ 3 2 -459.532400393835076
@@ 3 3 -459.408700298125780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.1629 % / 0.8208 %
||T1||/||T2|| : 10.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985965 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.059436 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021771 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0120 %
Double Excitation Contribution (+/-): 0.6041 % / 1.3839 %
||T1||/||T2|| : 7.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.970442 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.065018 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.085776 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3159 %
Double Excitation Contribution (+/-): 0.1609 % / 0.5233 %
||T1||/||T2|| : 12.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.974749 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.032732 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016746 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8494894344 23.1157833810
2 0.8503886068 23.1402511079
3 0.9664029565 26.2971621499
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.343822194485369
@@ 4 2 -459.342923022037041
@@ 4 3 -459.226908672393961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution : 1.5447 %
||T1||/||T2|| : 7.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701464 |
| 3 2 | 1 2 | 9 | | -0.701464 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031373 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031373 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031373 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2581 %
Double Excitation Contribution : 1.7419 %
||T1||/||T2|| : 7.5105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700811 |
| 3 2 | 1 2 | 9 | | 0.700811 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031346 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031346 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.047560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1110 %
Double Excitation Contribution : 1.8890 %
||T1||/||T2|| : 7.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.699570 |
| 3 2 | 2 2 | 10 | | -0.699570 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.033212 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033212 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033212 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.033212 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035478 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.035478 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035478 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.035478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027488
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8114729595 22.0813024766
2 0.8524786379 23.1971237468
3 0.9260250732 25.1984240557
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.381838669367596
@@ 4 2 -459.340832990950901
@@ 4 3 -459.267286555625617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6058 %
Double Excitation Contribution (+/-): 0.0967 % / 0.2974 %
||T1||/||T2|| : 15.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704248 |
| 3 2 | 1 2 | 9 | | 0.704248 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014597 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4932 %
Double Excitation Contribution (+/-): 0.0907 % / 0.4161 %
||T1||/||T2|| : 14.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.705177 |
| 3 2 | 1 2 | 9 | | 0.705177 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.024175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5580 %
Double Excitation Contribution (+/-): 0.0893 % / 0.3527 %
||T1||/||T2|| : 15.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.699759 |
| 3 2 | 2 2 | 10 | | 0.699759 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015684 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.014565 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015684 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.014565 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.017151 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.015369 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.017151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013297
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.1933116288556107
Iter. 1: Coupled cluster CCSD energy : -460.2058884858129773
Iter. 2: Coupled cluster CCSD energy : -460.2106480187281363
Iter. 3: Coupled cluster CCSD energy : -460.2109704486974806
Iter. 4: Coupled cluster CCSD energy : -460.2109740274407841
Iter. 5: Coupled cluster CCSD energy : -460.2109545715244963
Iter. 6: Coupled cluster CCSD energy : -460.2109576492986776
Iter. 7: Coupled cluster CCSD energy : -460.2109573393051392
Iter. 8: Coupled cluster CCSD energy : -460.2109573458033083
CCSD energy converged to within 0.10D-07 is -460.210957345803
Final 2-norm of the CC vector function: 7.51364284D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.1933116289
Total CCSD energy: -460.2109573458
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674520776 9.9988796613
2 0.5902319614 16.0610286740
3 0.6831372443 18.5891100238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.843505268241699
@@ 1 2 -459.620725384427942
@@ 1 3 -459.527820101467171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8529 %
Double Excitation Contribution : 5.1471 %
||T1||/||T2|| : 4.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.960842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050561 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.149040 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.052822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8829 %
Double Excitation Contribution : 45.1171 %
||T1||/||T2|| : 1.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.699197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.159073 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.397835 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.164011 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.264245 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.264245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.148166
Printed all double excitations greater than 0.134339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0408 %
Double Excitation Contribution : 89.9592 %
||T1||/||T2|| : 0.3341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.169150 |
| 1 1 | 2 5 | 34 | | -0.201511 |
| 1 1 | 3 5 | 35 | | -0.067375 |
| 1 1 | 6 5 | 38 | | -0.150461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.578982 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.448042 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.448042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.063374
Printed all double excitations greater than 0.189694
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1861940917 5.0665989678
2 0.6061456461 16.4940620623
3 0.7091048395 19.2957242326
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.024763254067921
@@ 1 2 -459.604811699736047
@@ 1 3 -459.501852506309888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5152 %
Double Excitation Contribution (+/-): 0.0917 % / 0.3932 %
||T1||/||T2|| : 14.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018857 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.018133 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015854 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018478 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9244 %
Double Excitation Contribution (+/-): 0.1028 % / 3.9727 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.932312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.097878 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049713 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051387 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051387 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049713 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051387 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9592 %
Double Excitation Contribution (+/-): 0.1233 % / 0.9175 %
||T1||/||T2|| : 9.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.974937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.022418 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.057384 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020404
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647891572 4.4841410705
2 0.6092610434 16.5788363370
3 0.6720115319 18.2863639888
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.046168188592048
@@ 2 2 -459.601696302371181
@@ 2 3 -459.538945813875443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0158 %
Double Excitation Contribution : 9.9842 %
||T1||/||T2|| : 3.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.941585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.257596 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.067730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.189753
Printed all double excitations greater than 0.063196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1231 %
Double Excitation Contribution : 85.8769 %
||T1||/||T2|| : 0.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.265717 |
| 1 2 | 2 2 | 25 | | -0.233667 |
| 1 2 | 6 2 | 29 | | -0.114475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.874701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.075162
Printed all double excitations greater than 0.185340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0050 %
Double Excitation Contribution : 19.9950 %
||T1||/||T2|| : 2.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.886608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357412 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.148181 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.098611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.178891
Printed all double excitations greater than 0.089432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485241320 4.0415472211
2 0.5598498954 15.2342906025
3 0.6610567192 17.9882683718
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.062433213773261
@@ 2 2 -459.651107450445011
@@ 2 3 -459.549900626565488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8803 %
Double Excitation Contribution (+/-): 0.1145 % / 2.0052 %
||T1||/||T2|| : 6.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.979658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.112543 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.034333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9518 %
Double Excitation Contribution (+/-): 1.6564 % / 73.3918 %
||T1||/||T2|| : 0.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.377196 |
| 1 2 | 2 2 | 25 | | -0.214433 |
| 1 2 | 6 2 | 29 | | -0.224708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.815028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.099904
Printed all double excitations greater than 0.173261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5591 %
Double Excitation Contribution (+/-): 0.2242 % / 3.2167 %
||T1||/||T2|| : 5.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.961415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.114875 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094638 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647891572 4.4841410705
2 0.6092610434 16.5788363370
3 0.6720115319 18.2863639888
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.046168188592048
@@ 3 2 -459.601696302371181
@@ 3 3 -459.538945813875443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0158 %
Double Excitation Contribution : 9.9842 %
||T1||/||T2|| : 3.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.941585 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.257596 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.067730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.189753
Printed all double excitations greater than 0.063196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1231 %
Double Excitation Contribution : 85.8769 %
||T1||/||T2|| : 0.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.265717 |
| 1 3 | 2 2 | 27 | | -0.233667 |
| 1 3 | 6 2 | 31 | | -0.114475 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.874701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.075162
Printed all double excitations greater than 0.185340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0050 %
Double Excitation Contribution : 19.9950 %
||T1||/||T2|| : 2.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.886608 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357412 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.148181 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.098611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.178891
Printed all double excitations greater than 0.089432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1485241320 4.0415472211
2 0.5598498954 15.2342906025
3 0.6610567192 17.9882683718
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.062433213773261
@@ 3 2 -459.651107450445011
@@ 3 3 -459.549900626565488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8803 %
Double Excitation Contribution (+/-): 0.1145 % / 2.0052 %
||T1||/||T2|| : 6.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.979658 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.112543 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.034333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9518 %
Double Excitation Contribution (+/-): 1.6564 % / 73.3918 %
||T1||/||T2|| : 0.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.377196 |
| 1 3 | 2 2 | 27 | | -0.214433 |
| 1 3 | 6 2 | 31 | | -0.224708 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.815028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.099904
Printed all double excitations greater than 0.173261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5591 %
Double Excitation Contribution (+/-): 0.2242 % / 3.2167 %
||T1||/||T2|| : 5.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.961415 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.114875 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094638 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037099
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6374350840 17.3454909792
2 0.8412166364 22.8906690956
3 0.8444796678 22.9794606979
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.573522261820074
@@ 4 2 -459.369740709451037
@@ 4 3 -459.366477678006845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3835 %
Double Excitation Contribution : 99.6165 %
||T1||/||T2|| : 0.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.034656 |
| 2 3 | 2 2 | 16 | | -0.026705 |
| 3 2 | 1 2 | 9 | | -0.034656 |
| 3 2 | 2 2 | 10 | | -0.026705 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.955117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.012386
Printed all double excitations greater than 0.199616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution : 3.2888 %
||T1||/||T2|| : 5.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695369 |
| 3 2 | 1 2 | 9 | | -0.695369 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039564 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039564 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039564 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7543 %
Double Excitation Contribution : 3.2457 %
||T1||/||T2|| : 5.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695375 |
| 3 2 | 1 2 | 9 | | 0.695375 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037880 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037880 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.040132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036032
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5818713215 15.8335240909
2 0.8060201943 21.9329251873
3 0.8439385448 22.9647359916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.629086024273818
@@ 4 2 -459.404937151531271
@@ 4 3 -459.367018801023164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0820 %
Double Excitation Contribution (+/-): 0.2501 % / 98.6679 %
||T1||/||T2|| : 0.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.058134 |
| 2 3 | 2 2 | 16 | | 0.045044 |
| 3 2 | 1 2 | 9 | | -0.058134 |
| 3 2 | 2 2 | 10 | | -0.045044 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.950204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.020804
Printed all double excitations greater than 0.198915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2561 %
Double Excitation Contribution (+/-): 0.1001 % / 0.6439 %
||T1||/||T2|| : 11.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703273 |
| 3 2 | 1 2 | 9 | | 0.703273 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019006 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0164 %
Double Excitation Contribution (+/-): 0.1250 % / 0.8586 %
||T1||/||T2|| : 10.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703504 |
| 3 2 | 1 2 | 9 | | 0.703504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014016 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005261 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012978 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007293 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005261 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007293 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003986 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012978 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003986 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009178 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006808 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005354 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011780 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009184 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006058 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011780 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004640 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004080 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.014927 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004304 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.004983 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006789 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009610 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006167 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006058 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011780 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009178 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004640 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.014927 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006789 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006808 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004304 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005354 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004080 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004983 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009610 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006167 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011780 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009184 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004792 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009348 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006417 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006445 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016909 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017795 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009598 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005840 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004792 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005850 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004792 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008692 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004430 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008344 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004508 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009598 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004080 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004430 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010198 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009348 |
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004234 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009348 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015901 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005840 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008344 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005936 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010198 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008534 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006417 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006417 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004792 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009348 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006417 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016909 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006445 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005850 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004895 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004508 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006046 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004234 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006993 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006664 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015428 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004401 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005770 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006058 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015428 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016450 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.016514 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004141 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004732 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004401 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005956 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007868 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007406 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003968 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015428 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004401 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007296 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005363 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004789 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007296 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005770 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006058 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015428 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.016514 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004141 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004732 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004401 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016450 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004789 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005363 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007868 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005956 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007406 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.003967
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2109573458033083
Iter. 1: Coupled cluster CC3 energy : -460.2140517514978342
Iter. 2: Coupled cluster CC3 energy : -460.2143682234813582
Iter. 3: Coupled cluster CC3 energy : -460.2145627332924391
Iter. 4: Coupled cluster CC3 energy : -460.2145774942612775
Iter. 5: Coupled cluster CC3 energy : -460.2145750309016989
Iter. 6: Coupled cluster CC3 energy : -460.2145740075305866
Iter. 7: Coupled cluster CC3 energy : -460.2145737726426660
Iter. 8: Coupled cluster CC3 energy : -460.2145737593054946
Iter. 9: Coupled cluster CC3 energy : -460.2145737676619319
CC3 energy converged to within 0.10D-07 is -460.214573767662
Final 2-norm of the CC vector function: 2.84958884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.2109573458
Total CC3 energy: -460.2145737677
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.683137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3626051020 9.8669867460
2 0.5433118065 14.7842663116
3 0.6328649788 17.2211320907
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.851968665699928
@@ 1 2 -459.671261961192954
@@ 1 3 -459.581708788878302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9401 %
Double Excitation Contribution : 6.0599 %
||T1||/||T2|| : 3.9373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.956553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058185 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170612 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5629 %
Double Excitation Contribution : 68.4371 %
||T1||/||T2|| : 0.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.514331 |
| 1 1 | 1 5 | 33 | | 0.153635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.417179 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430953 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.112362
Printed all double excitations greater than 0.165453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5355 %
Double Excitation Contribution : 79.4645 %
||T1||/||T2|| : 0.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.328079 |
| 1 1 | 1 5 | 33 | | 0.233797 |
| 1 1 | 2 5 | 34 | | -0.123341 |
| 1 1 | 6 5 | 38 | | -0.143604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.566859 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.200052 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.412319 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.412319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.090632
Printed all double excitations greater than 0.178286
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= 0.632865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362764 9.871298
2 0.544676 14.821389
3 0.633963 17.251013
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= 0.633963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362760 9.871213
2 0.544653 14.820766
3 0.633942 17.250449
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.580631404246219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9589 %
Double Excitation Contribution : 6.0411 %
||T1||/||T2|| : 3.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.956644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058002 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.170191 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0908 %
Double Excitation Contribution : 67.9092 %
||T1||/||T2|| : 0.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.518954 |
| 1 1 | 1 5 | 33 | | 0.154082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.418177 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.426972 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.426972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.113298
Printed all double excitations greater than 0.164814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1867 %
Double Excitation Contribution : 79.8133 %
||T1||/||T2|| : 0.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.323762 |
| 1 1 | 1 5 | 33 | | 0.232276 |
| 1 1 | 2 5 | 34 | | -0.124107 |
| 1 1 | 6 5 | 38 | | -0.143427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.565251 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199557 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.415300 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.415300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.089859
Printed all double excitations greater than 0.178677
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= 0.544653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363021 9.878293
2 0.546886 14.881537
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= 0.546886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363015 9.878139
2 0.546847 14.880473
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.667726427823368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9878 %
Double Excitation Contribution : 6.0122 %
||T1||/||T2|| : 3.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.956778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057645 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.169593 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193895
Printed all double excitations greater than 0.049040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9732 %
Double Excitation Contribution : 67.0268 %
||T1||/||T2|| : 0.7014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.526597 |
| 1 1 | 1 5 | 33 | | 0.154796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.419845 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.420268 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.420268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.114845
Printed all double excitations greater than 0.163740
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363508 9.891559
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363507 9.891530
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.851066707119628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0485 %
Double Excitation Contribution : 5.9515 %
||T1||/||T2|| : 3.9752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057131 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.168182 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.051649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048791
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.709105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1868728238 5.0850682072
2 0.6006469575 16.3444351347
3 0.7078487499 19.2615442958
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.027700943848686
@@ 1 2 -459.613926810176281
@@ 1 3 -459.506725017773249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4803 %
Double Excitation Contribution (+/-): 0.0951 % / 0.4246 %
||T1||/||T2|| : 13.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0166 %
Double Excitation Contribution (+/-): 0.1226 % / 4.8607 %
||T1||/||T2|| : 4.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.928543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8025 %
Double Excitation Contribution (+/-): 0.1378 % / 1.0597 %
||T1||/||T2|| : 9.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.973893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021886
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= 0.707849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186873 5.085076
2 0.600647 16.344427
3 0.707849 19.261563
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 -459.506724315306087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4803 %
Double Excitation Contribution (+/-): 0.0951 % / 0.4246 %
||T1||/||T2|| : 13.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020943 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019236 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016264 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019057 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0166 %
Double Excitation Contribution (+/-): 0.1226 % / 4.8607 %
||T1||/||T2|| : 4.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.928543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.115057 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051352 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056863 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056863 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051352 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056863 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8025 %
Double Excitation Contribution (+/-): 0.1378 % / 1.0597 %
||T1||/||T2|| : 9.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.973894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025202 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.064380 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021886
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= 0.600647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186927 5.086551
2 0.600998 16.353984
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= 0.600998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186927 5.086548
2 0.600998 16.353986
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.613575830819002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4817 %
Double Excitation Contribution (+/-): 0.0949 % / 0.4233 %
||T1||/||T2|| : 13.8544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020843 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019195 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016249 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019037 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0631 %
Double Excitation Contribution (+/-): 0.1217 % / 4.8153 %
||T1||/||T2|| : 4.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.928722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.114110 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.051312 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056632 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056632 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.051312 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056632 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044438
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187114 5.091636
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187114 5.091635
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.027459609802065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4864 %
Double Excitation Contribution (+/-): 0.0944 % / 0.4191 %
||T1||/||T2|| : 13.9183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.978646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020527 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019056 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016192 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018972 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581679351 4.3039684511
2 0.5570833336 15.1590086280
3 0.6626474403 18.0315540949
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.056405832583550
@@ 2 2 -459.657490434045542
@@ 2 3 -459.551926327318370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4506 %
Double Excitation Contribution : 12.5494 %
||T1||/||T2|| : 2.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.927581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298763 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187030
Printed all double excitations greater than 0.070850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1164 %
Double Excitation Contribution : 88.8836 %
||T1||/||T2|| : 0.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.291323 |
| 1 2 | 2 2 | 25 | | -0.113932 |
| 1 2 | 6 2 | 29 | | -0.105859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.066683
Printed all double excitations greater than 0.188556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7631 %
Double Excitation Contribution : 14.2369 %
||T1||/||T2|| : 2.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.919505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.192850 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097815 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228626 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185217
Printed all double excitations greater than 0.075464
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= 0.662647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158199 4.304807
2 0.557298 15.164837
3 0.662674 18.032270
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.551900032366405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4626 %
Double Excitation Contribution : 12.5374 %
||T1||/||T2|| : 2.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.927647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.298577 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1190 %
Double Excitation Contribution : 88.8810 %
||T1||/||T2|| : 0.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.291228 |
| 1 2 | 2 2 | 25 | | -0.114247 |
| 1 2 | 6 2 | 29 | | -0.105897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.066690
Printed all double excitations greater than 0.188553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7586 %
Double Excitation Contribution : 14.2414 %
||T1||/||T2|| : 2.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.919490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.193355 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.097792 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.228337 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.102365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.185212
Printed all double excitations greater than 0.075476
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= 0.557298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158534 4.313923
2 0.559587 15.227142
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= 0.559587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158527 4.313741
2 0.559539 15.225838
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.655034487051239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5871 %
Double Excitation Contribution : 12.4129 %
||T1||/||T2|| : 2.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.928335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.296650 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187176
Printed all double excitations greater than 0.070464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1501 %
Double Excitation Contribution : 88.8499 %
||T1||/||T2|| : 0.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.290245 |
| 1 2 | 2 2 | 25 | | -0.117585 |
| 1 2 | 6 2 | 29 | | -0.106374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.900740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.066784
Printed all double excitations greater than 0.188520
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159623 4.343565
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159620 4.343495
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.054953274495858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9697 %
Double Excitation Contribution : 12.0303 %
||T1||/||T2|| : 2.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.930441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.290687 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187584
Printed all double excitations greater than 0.069370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1438928845 3.9155245651
2 0.5051128635 13.7448201981
3 0.6545209901 17.8104221342
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.070680883166517
@@ 2 2 -459.709460904161801
@@ 2 3 -459.560052777595217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3151 %
Double Excitation Contribution (+/-): 0.1225 % / 2.5624 %
||T1||/||T2|| : 6.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132596 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6081 %
Double Excitation Contribution (+/-): 1.4916 % / 73.9003 %
||T1||/||T2|| : 0.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.423489 |
| 1 2 | 2 2 | 25 | | -0.125937 |
| 1 2 | 6 2 | 29 | | -0.204782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.099213
Printed all double excitations greater than 0.173657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2653 %
Double Excitation Contribution (+/-): 0.5025 % / 3.2322 %
||T1||/||T2|| : 5.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.961962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075279 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059795 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126556 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038651
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= 0.654521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143905 3.915852
2 0.505269 13.749064
3 0.654536 17.810835
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.560037597776329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3169 %
Double Excitation Contribution (+/-): 0.1225 % / 2.5606 %
||T1||/||T2|| : 6.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.132529 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6053 %
Double Excitation Contribution (+/-): 1.4923 % / 73.9023 %
||T1||/||T2|| : 0.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.423372 |
| 1 2 | 2 2 | 25 | | -0.126121 |
| 1 2 | 6 2 | 29 | | -0.204832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.099208
Printed all double excitations greater than 0.173660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2678 %
Double Excitation Contribution (+/-): 0.5013 % / 3.2309 %
||T1||/||T2|| : 5.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.961982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.075365 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059712 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.126471 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038638
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= 0.505269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144255 3.925389
2 0.508587 13.839362
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= 0.508587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144251 3.925260
2 0.508522 13.837594
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.706051541899967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3575 %
Double Excitation Contribution (+/-): 0.1218 % / 2.5207 %
||T1||/||T2|| : 6.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.976610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.131154 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5670 %
Double Excitation Contribution (+/-): 1.5054 % / 73.9276 %
||T1||/||T2|| : 0.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.421070 |
| 1 2 | 2 2 | 25 | | -0.130173 |
| 1 2 | 6 2 | 29 | | -0.206122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.099130
Printed all double excitations greater than 0.173704
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144984 3.945225
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144984 3.945215
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.069589786176493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4357 %
Double Excitation Contribution (+/-): 0.1206 % / 2.4437 %
||T1||/||T2|| : 6.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.128467 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581679351 4.3039684511
2 0.5570833336 15.1590086280
3 0.6626474403 18.0315540949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.056405832583550
@@ 3 2 -459.657490434045542
@@ 3 3 -459.551926327318370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4506 %
Double Excitation Contribution : 12.5494 %
||T1||/||T2|| : 2.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.927581 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298763 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187030
Printed all double excitations greater than 0.070850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1164 %
Double Excitation Contribution : 88.8836 %
||T1||/||T2|| : 0.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.291323 |
| 1 3 | 2 2 | 27 | | -0.113932 |
| 1 3 | 6 2 | 31 | | -0.105859 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.066683
Printed all double excitations greater than 0.188556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7631 %
Double Excitation Contribution : 14.2369 %
||T1||/||T2|| : 2.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.919505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.192850 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097815 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228626 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185217
Printed all double excitations greater than 0.075464
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= 0.662647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158199 4.304807
2 0.557298 15.164837
3 0.662674 18.032270
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.551900032366405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4626 %
Double Excitation Contribution : 12.5374 %
||T1||/||T2|| : 2.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.927647 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.298577 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1190 %
Double Excitation Contribution : 88.8810 %
||T1||/||T2|| : 0.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.291228 |
| 1 3 | 2 2 | 27 | | -0.114247 |
| 1 3 | 6 2 | 31 | | -0.105897 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.066690
Printed all double excitations greater than 0.188553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7586 %
Double Excitation Contribution : 14.2414 %
||T1||/||T2|| : 2.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.919490 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.193355 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.097792 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.228337 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.102365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.185212
Printed all double excitations greater than 0.075476
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= 0.557298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158534 4.313923
2 0.559587 15.227142
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= 0.559587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158527 4.313741
2 0.559539 15.225838
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.655034487051239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5871 %
Double Excitation Contribution : 12.4129 %
||T1||/||T2|| : 2.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.928335 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.296650 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187176
Printed all double excitations greater than 0.070464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1501 %
Double Excitation Contribution : 88.8499 %
||T1||/||T2|| : 0.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.290245 |
| 1 3 | 2 2 | 27 | | -0.117585 |
| 1 3 | 6 2 | 31 | | -0.106374 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.900740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.066784
Printed all double excitations greater than 0.188520
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159623 4.343565
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159620 4.343495
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.054953274495858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9697 %
Double Excitation Contribution : 12.0303 %
||T1||/||T2|| : 2.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.930441 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.290687 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187584
Printed all double excitations greater than 0.069370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1438928845 3.9155245651
2 0.5051128635 13.7448201981
3 0.6545209901 17.8104221342
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.070680883166517
@@ 3 2 -459.709460904161801
@@ 3 3 -459.560052777595217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3151 %
Double Excitation Contribution (+/-): 0.1225 % / 2.5624 %
||T1||/||T2|| : 6.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976359 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132596 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6081 %
Double Excitation Contribution (+/-): 1.4916 % / 73.9003 %
||T1||/||T2|| : 0.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.423489 |
| 1 3 | 2 2 | 27 | | -0.125937 |
| 1 3 | 6 2 | 31 | | -0.204782 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.099213
Printed all double excitations greater than 0.173657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2653 %
Double Excitation Contribution (+/-): 0.5025 % / 3.2322 %
||T1||/||T2|| : 5.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.961962 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075279 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059795 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126556 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038651
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= 0.654521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143905 3.915852
2 0.505269 13.749064
3 0.654536 17.810835
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.560037597776329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3169 %
Double Excitation Contribution (+/-): 0.1225 % / 2.5606 %
||T1||/||T2|| : 6.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976370 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.132529 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6053 %
Double Excitation Contribution (+/-): 1.4923 % / 73.9023 %
||T1||/||T2|| : 0.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.423372 |
| 1 3 | 2 2 | 27 | | -0.126121 |
| 1 3 | 6 2 | 31 | | -0.204832 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.099208
Printed all double excitations greater than 0.173660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2678 %
Double Excitation Contribution (+/-): 0.5013 % / 3.2309 %
||T1||/||T2|| : 5.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.961982 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.075365 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059712 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.126471 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038638
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= 0.505269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144255 3.925389
2 0.508587 13.839362
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= 0.508587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144251 3.925260
2 0.508522 13.837594
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.706051541899967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3575 %
Double Excitation Contribution (+/-): 0.1218 % / 2.5207 %
||T1||/||T2|| : 6.0699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.976610 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.131154 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5670 %
Double Excitation Contribution (+/-): 1.5054 % / 73.9276 %
||T1||/||T2|| : 0.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.421070 |
| 1 3 | 2 2 | 27 | | -0.130173 |
| 1 3 | 6 2 | 31 | | -0.206122 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.099130
Printed all double excitations greater than 0.173704
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144984 3.945225
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144984 3.945215
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.069589786176493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4357 %
Double Excitation Contribution (+/-): 0.1206 % / 2.4437 %
||T1||/||T2|| : 6.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977071 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.128467 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032027
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.844480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324208067 14.4879071321
2 0.8386875287 22.8218485750
3 0.8417202006 22.9043717757
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.682152960975884
@@ 4 2 -459.375886238982048
@@ 4 3 -459.372853567065761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1432 %
Double Excitation Contribution : 99.8568 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.017516 |
| 2 3 | 2 2 | 16 | | -0.020188 |
| 3 2 | 1 2 | 9 | | -0.017516 |
| 3 2 | 2 2 | 10 | | -0.020188 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.007569
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution : 3.5986 %
||T1||/||T2|| : 5.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694259 |
| 3 2 | 1 2 | 9 | | -0.694259 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4332 %
Double Excitation Contribution : 3.5668 %
||T1||/||T2|| : 5.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694274 |
| 3 2 | 1 2 | 9 | | 0.694274 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037772
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= 0.841720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532582 14.492283
2 0.838690 22.821913
3 0.841723 22.904454
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.372850528654567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1434 %
Double Excitation Contribution : 99.8566 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.017537 |
| 2 3 | 2 2 | 16 | | -0.020189 |
| 3 2 | 1 2 | 9 | | -0.017537 |
| 3 2 | 2 2 | 10 | | -0.020189 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.007573
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution : 3.5986 %
||T1||/||T2|| : 5.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694259 |
| 3 2 | 1 2 | 9 | | -0.694259 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4332 %
Double Excitation Contribution : 3.5668 %
||T1||/||T2|| : 5.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694274 |
| 3 2 | 1 2 | 9 | | 0.694274 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038535 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038535 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.038865 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.038865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037772
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= 0.838690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532757 14.497069
2 0.838693 22.821984
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.375881257698040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1435 %
Double Excitation Contribution : 99.8565 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.017547 |
| 2 3 | 2 2 | 16 | | -0.020194 |
| 3 2 | 1 2 | 9 | | -0.017547 |
| 3 2 | 2 2 | 10 | | -0.020194 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.969140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.007576
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution : 3.5986 %
||T1||/||T2|| : 5.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694259 |
| 3 2 | 1 2 | 9 | | -0.694259 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040168 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040168 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040168 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040168 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.037977 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.037977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547712 14.904006
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547089 14.887046
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547115 14.887760
Converged root to diff. -0.000026 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.667458652848438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1632 %
Double Excitation Contribution : 99.8368 %
||T1||/||T2|| : 0.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.019470 |
| 2 3 | 2 2 | 16 | | -0.020861 |
| 3 2 | 1 2 | 9 | | -0.019470 |
| 3 2 | 2 2 | 10 | | -0.020861 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.967024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.008080
Printed all double excitations greater than 0.199837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.843939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4758423652 12.9483294230
2 0.8033359498 21.8598831809
3 0.8411927745 22.8900197829
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.738731402457120
@@ 4 2 -459.411237817818687
@@ 4 3 -459.373380993112903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3932 %
Double Excitation Contribution (+/-): 0.1846 % / 99.4222 %
||T1||/||T2|| : 0.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.029247 |
| 2 3 | 2 2 | 16 | | 0.033308 |
| 3 2 | 1 2 | 9 | | -0.029247 |
| 3 2 | 2 2 | 10 | | -0.033308 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.012541
Printed all double excitations greater than 0.199606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.1049 % / 0.7373 %
||T1||/||T2|| : 10.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702935 |
| 3 2 | 1 2 | 9 | | 0.702935 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8513 %
Double Excitation Contribution (+/-): 0.1723 % / 0.9764 %
||T1||/||T2|| : 9.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702971 |
| 3 2 | 1 2 | 9 | | 0.702971 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
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= 0.841193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476008 12.952834
2 0.803338 21.859932
3 0.841195 22.890076
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.373378924919052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3937 %
Double Excitation Contribution (+/-): 0.1847 % / 99.4216 %
||T1||/||T2|| : 0.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.029283 |
| 2 3 | 2 2 | 16 | | 0.033319 |
| 3 2 | 1 2 | 9 | | -0.029283 |
| 3 2 | 2 2 | 10 | | -0.033319 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.012550
Printed all double excitations greater than 0.199606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.1049 % / 0.7373 %
||T1||/||T2|| : 10.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702935 |
| 3 2 | 1 2 | 9 | | 0.702935 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019321 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019237 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019321 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019237 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018769 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8513 %
Double Excitation Contribution (+/-): 0.1723 % / 0.9764 %
||T1||/||T2|| : 9.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702971 |
| 3 2 | 1 2 | 9 | | 0.702971 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
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= 0.803338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478235 13.013429
2 0.803376 21.860964
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.411198115684044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4014 %
Double Excitation Contribution (+/-): 0.1860 % / 99.4125 %
||T1||/||T2|| : 0.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.029732 |
| 2 3 | 2 2 | 16 | | 0.033499 |
| 3 2 | 1 2 | 9 | | -0.029732 |
| 3 2 | 2 2 | 10 | | -0.033499 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.967185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.012672
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.1048 % / 0.7366 %
||T1||/||T2|| : 10.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.702938 |
| 3 2 | 1 2 | 9 | | 0.702938 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019314 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.019217 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019314 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.019217 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.018760 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.018760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018345
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493863 13.438708
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493229 13.421444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493255 13.422147
Converged root to diff. -0.000026 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.721318937861895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4612 %
Double Excitation Contribution (+/-): 0.1947 % / 99.3441 %
||T1||/||T2|| : 0.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.033206 |
| 2 3 | 2 2 | 16 | | 0.034678 |
| 3 2 | 1 2 | 9 | | -0.033206 |
| 3 2 | 2 2 | 10 | | -0.034678 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.013583
Printed all double excitations greater than 0.199538
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0309569686
Total MP2 energy: -460.1923272082
Total CC2 energy: -460.1933116289
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3690316 | 10.04186 | 80993.085 | 97.64 |
| ^1A1 | 2 | 0.6958103 | 18.93396 | 152712.703 | 89.43 |
| ^1A1 | 3 | 0.7994909 | 21.75525 | 175467.972 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1833495 | 4.98919 | 40240.557 | 99.65 |
| ^3A1 | 2 | 0.6405450 | 17.43012 | 140583.386 | 98.66 |
| ^3A1 | 3 | 0.7095035 | 19.30657 | 155718.028 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 |
| ^1B1 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 |
| ^1B1 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 |
| ^3B1 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 |
| ^3B1 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1747234 | 4.75447 | 38347.362 | 95.79 |
| ^1B2 | 2 | 0.6704291 | 18.24330 | 147142.175 | 93.82 |
| ^1B2 | 3 | 0.8217403 | 22.36069 | 180351.144 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1534964 | 4.17685 | 33688.556 | 99.02 |
| ^3B2 | 2 | 0.6609112 | 17.98431 | 145053.248 | 98.01 |
| ^3B2 | 3 | 0.7846113 | 21.35036 | 172202.281 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8494894 | 23.11578 | 186441.379 | 98.46 |
| ^1A2 | 2 | 0.8503886 | 23.14025 | 186638.724 | 98.26 |
| ^1A2 | 3 | 0.9664030 | 26.29716 | 212100.931 | 98.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8114730 | 22.08130 | 178097.727 | 99.61 |
| ^3A2 | 2 | 0.8524786 | 23.19712 | 187097.433 | 99.49 |
| ^3A2 | 3 | 0.9260251 | 25.19842 | 203239.010 | 99.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8242799789
2 ^1A1 -459.4975013496
3 ^1A1 -459.3938207168
1 ^3A1 -460.0099621591
2 ^3A1 -459.5527665866
3 ^3A1 -459.4838080809
1 ^1B1 -460.0185881878
2 ^1B1 -459.5228825445
3 ^1B1 -459.3715713477
1 ^3B1 -460.0398152708
2 ^3B1 -459.5324003938
3 ^3B1 -459.4087002981
1 ^1B2 -460.0185881878
2 ^1B2 -459.5228825445
3 ^1B2 -459.3715713477
1 ^3B2 -460.0398152708
2 ^3B2 -459.5324003938
3 ^3B2 -459.4087002981
1 ^1A2 -459.3438221945
2 ^1A2 -459.3429230220
3 ^1A2 -459.2269086724
1 ^3A2 -459.3818386694
2 ^3A2 -459.3408329910
3 ^3A2 -459.2672865556
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.1933116289
Total CCSD energy: -460.2109573458
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3674521 | 9.99888 | 80646.409 | 94.85 |
| ^1A1 | 2 | 0.5902320 | 16.06103 | 129540.941 | 54.88 |
| ^1A1 | 3 | 0.6831372 | 18.58911 | 149931.293 | 10.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1861941 | 5.06660 | 40864.879 | 99.52 |
| ^3A1 | 2 | 0.6061456 | 16.49406 | 133033.591 | 95.92 |
| ^3A1 | 3 | 0.7091048 | 19.29572 | 155630.522 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 |
| ^1B1 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 |
| ^1B1 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 |
| ^3B1 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 |
| ^3B1 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1647892 | 4.48414 | 36167.039 | 90.02 |
| ^1B2 | 2 | 0.6092610 | 16.57884 | 133717.342 | 14.12 |
| ^1B2 | 3 | 0.6720115 | 18.28636 | 147489.482 | 80.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1485241 | 4.04155 | 32597.279 | 97.88 |
| ^3B2 | 2 | 0.5598499 | 15.23429 | 122872.848 | 24.95 |
| ^3B2 | 3 | 0.6610567 | 17.98827 | 145085.178 | 96.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6374351 | 17.34549 | 139900.829 | 0.38 |
| ^1A2 | 2 | 0.8412166 | 22.89067 | 184625.709 | 96.71 |
| ^1A2 | 3 | 0.8444797 | 22.97946 | 185341.862 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5818713 | 15.83352 | 127705.993 | 1.08 |
| ^3A2 | 2 | 0.8060202 | 21.93293 | 176900.983 | 99.26 |
| ^3A2 | 3 | 0.8439385 | 22.96474 | 185223.099 | 99.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8435052682
2 ^1A1 -459.6207253844
3 ^1A1 -459.5278201015
1 ^3A1 -460.0247632541
2 ^3A1 -459.6048116997
3 ^3A1 -459.5018525063
1 ^1B1 -460.0461681886
2 ^1B1 -459.6016963024
3 ^1B1 -459.5389458139
1 ^3B1 -460.0624332138
2 ^3B1 -459.6511074504
3 ^3B1 -459.5499006266
1 ^1B2 -460.0461681886
2 ^1B2 -459.6016963024
3 ^1B2 -459.5389458139
1 ^3B2 -460.0624332138
2 ^3B2 -459.6511074504
3 ^3B2 -459.5499006266
1 ^1A2 -459.5735222618
2 ^1A2 -459.3697407095
3 ^1A2 -459.3664776780
1 ^3A2 -459.6290860243
2 ^3A2 -459.4049371515
3 ^3A2 -459.3670188010
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.2109573458
Total CC3 energy: -460.2145737677
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3635071 | 9.89153 | 79780.577 | 94.05 |
| ^1A1 | 2 | 0.5468473 | 14.88047 | 120019.117 | 32.97 |
| ^1A1 | 3 | 0.6339424 | 17.25045 | 139134.265 | 20.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1871142 | 5.09164 | 41066.810 | 99.49 |
| ^3A1 | 2 | 0.6009979 | 16.35399 | 131903.799 | 95.06 |
| ^3A1 | 3 | 0.7078495 | 19.26156 | 155354.996 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 |
| ^1B1 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 |
| ^1B1 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 |
| ^3B1 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 |
| ^3B1 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1596205 | 4.34349 | 35032.649 | 87.97 |
| ^1B2 | 2 | 0.5595393 | 15.22584 | 122804.676 | 11.15 |
| ^1B2 | 3 | 0.6626737 | 18.03227 | 145440.072 | 85.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1449840 | 3.94521 | 31820.306 | 97.44 |
| ^3B2 | 2 | 0.5085222 | 13.83759 | 111607.727 | 24.57 |
| ^3B2 | 3 | 0.6545362 | 17.81084 | 143654.083 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5471151 | 14.88776 | 120077.887 | 0.16 |
| ^1A2 | 2 | 0.8386925 | 22.82198 | 184071.728 | 96.40 |
| ^1A2 | 3 | 0.8417232 | 22.90445 | 184736.896 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4932548 | 13.42215 | 108256.921 | 0.46 |
| ^3A2 | 2 | 0.8033757 | 21.86096 | 176320.573 | 99.16 |
| ^3A2 | 3 | 0.8411948 | 22.89008 | 184620.926 | 98.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8510667071
2 ^1A1 -459.6677264278
3 ^1A1 -459.5806314042
1 ^3A1 -460.0274596098
2 ^3A1 -459.6135758308
3 ^3A1 -459.5067243153
1 ^1B1 -460.0549532745
2 ^1B1 -459.6550344871
3 ^1B1 -459.5519000324
1 ^3B1 -460.0695897862
2 ^3B1 -459.7060515419
3 ^3B1 -459.5600375978
1 ^1B2 -460.0549532745
2 ^1B2 -459.6550344871
3 ^1B2 -459.5519000324
1 ^3B2 -460.0695897862
2 ^3B2 -459.7060515419
3 ^3B2 -459.5600375978
1 ^1A2 -459.6674586528
2 ^1A2 -459.3758812577
3 ^1A2 -459.3728505287
1 ^3A2 -459.7213189379
2 ^3A2 -459.4111981157
3 ^3A2 -459.3733789249
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 412.034 133.237
Date and time (Linux) : Thu Jan 16 08:24:11 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 52 seconds
Total wall time used in DALTON: 2 minutes 13 seconds
Date and time (Linux) : Thu Jan 16 08:24:11 2020
Host name : nazare094.cluster
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