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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.89236951 -2.26817690 -7.56582375
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.785691578 1.58D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001739
@ MULPOP H 0.14; Cl -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.947450311 3.09D-01 -1.62D-01 5 2 2 0
Virial theorem: -V/T = 1.997471
@ MULPOP H -0.09; Cl 0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.956639373 8.35D-02 -9.19D-03 5 2 2 0
Virial theorem: -V/T = 1.998188
@ MULPOP H -0.08; Cl 0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.957428530 1.59D-02 -7.89D-04 5 2 2 0
Virial theorem: -V/T = 1.998032
@ MULPOP H -0.06; Cl 0.06;
-----------------------------------------------------------------------------
@ 5 -459.957466450 1.61D-03 -3.79D-05 5 2 2 0
Virial theorem: -V/T = 1.998027
@ MULPOP H -0.06; Cl 0.06;
-----------------------------------------------------------------------------
@ 6 -459.957466757 1.59D-04 -3.07D-07 5 2 2 0
Virial theorem: -V/T = 1.998032
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 7 -459.957466760 4.14D-05 -3.22D-09 5 2 2 0
Virial theorem: -V/T = 1.998031
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 8 -459.957466760 1.10D-05 -2.04D-10 5 2 2 0
Virial theorem: -V/T = 1.998031
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 9 -459.957466760 7.53D-07 -1.63D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.957466760297 7.53D-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 -104.82677783 -10.56594207 -8.03795499 -1.20368803 -0.67993910
0.20565928 0.48415979 0.74271680 0.97363547 1.04354547
1.60978827 3.25667768 3.47060964
2 B1 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
3 B2 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
4 A2 0.97363547
E(LUMO) : 0.20565928 au (symmetry 1)
- E(HOMO) : -0.48141065 au (symmetry 3)
------------------------------------------
gap : 0.68706993 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.957466760297
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.401911204742
@ Final gradient norm: 0.000000752589
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0001 -0.0045 0.5844 -0.6677 0.0252 -1.3298
2 H :s -0.0001 -0.0021 0.0030 -0.2748 0.2832 2.2520 0.5727
3 H :pz -0.0000 -0.0001 -0.0011 0.0654 -0.0369 0.0107 0.1481
4 Cl :s 1.0000 -0.0001 0.0001 -0.0037 -0.0006 0.0273 -0.0290
5 Cl :s 0.0001 -1.0022 0.0080 -0.0318 0.0028 0.1588 -0.1849
6 Cl :s 0.0007 -0.0120 -0.0036 0.8327 0.3951 -0.0462 -0.2243
7 Cl :s 0.0003 0.0022 0.0010 -0.1033 0.2098 -1.7116 0.8614
8 Cl :pz -0.0001 0.0084 0.9997 0.0334 -0.0270 -0.0038 0.0702
9 Cl :pz 0.0000 0.0024 0.0002 -0.1501 0.7560 0.2377 0.3047
10 Cl :pz -0.0001 -0.0025 -0.0015 0.0815 -0.1347 0.7846 -1.2373
11 Cl :dxx -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
12 Cl :dyy -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
13 Cl :dzz -0.0003 0.0024 0.0002 0.0074 -0.0340 0.0302 -0.2594
Orbital 8 9 10 11 12 13
1 H :s 0.0108 0.0000 0.0614 1.7508 -2.0465 5.4099
2 H :s 0.0704 0.0000 -2.1509 -0.7910 0.0604 -2.9217
3 H :pz -0.1663 -0.0000 -0.2735 -0.6694 -0.9976 2.0862
4 Cl :s 0.1190 0.0000 -0.1954 0.0829 0.0403 -0.1737
5 Cl :s 0.7622 0.0000 -1.2831 0.5407 0.8409 -0.8510
6 Cl :s 1.7436 -0.0000 -2.9749 0.9788 3.8990 -0.5728
7 Cl :s -2.5879 -0.0000 5.5990 -1.7473 1.0249 1.3376
8 Cl :pz 0.0982 -0.0000 0.0745 -0.0950 -0.2930 0.7406
9 Cl :pz 1.2178 0.0000 0.8916 -0.1552 -1.3669 3.6887
10 Cl :pz -1.3174 0.0000 -1.9214 0.7976 0.0883 -1.6766
11 Cl :dxx 0.0681 -0.5000 -0.2673 0.3261 -1.0717 -0.3424
12 Cl :dyy 0.0681 0.5000 -0.2673 0.3261 -1.0717 -0.3424
13 Cl :dzz 0.3474 0.0000 -0.0193 -0.4403 -0.5325 -1.5416
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0002 -0.0331 -0.1283 -0.2702 1.2738
2 Cl :px 1.0000 0.0022 -0.1799 0.0547 -0.0817
3 Cl :px -0.0017 -0.9694 -1.7143 0.5037 -0.5563
4 Cl :px 0.0000 -0.0196 2.0250 -0.4119 0.0693
5 Cl :dxz -0.0004 0.0207 0.1204 0.8153 0.8858
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0002 -0.0331 -0.1283 -0.2702 1.2738
2 Cl :py 1.0000 0.0022 -0.1799 0.0547 -0.0817
3 Cl :py -0.0017 -0.9694 -1.7143 0.5037 -0.5563
4 Cl :py 0.0000 -0.0196 2.0250 -0.4119 0.0693
5 Cl :dyz -0.0004 0.0207 0.1204 0.8153 0.8858
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8268
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5659
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0380
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0283
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0283
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1020321691282788
Iter. 1: Coupled cluster CC2 energy : -460.1020296095148865
Iter. 2: Coupled cluster CC2 energy : -460.1023234153144585
Iter. 3: Coupled cluster CC2 energy : -460.1023391120015162
Iter. 4: Coupled cluster CC2 energy : -460.1023372716030053
Iter. 5: Coupled cluster CC2 energy : -460.1023372694939439
CC2 energy converged to within 0.10D-07 is -460.102337269494
Final 2-norm of the CC vector function: 1.19054296D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total MP2 energy: -460.1020321691
Total CC2 energy: -460.1023372695
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5870294003 15.9738825553
2 0.8128524403 22.1188400583
3 0.8538110904 23.2333816235
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.515307869150490
@@ 1 2 -459.289484829219305
@@ 1 3 -459.248526179097098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2901 %
Double Excitation Contribution : 2.7099 %
||T1||/||T2|| : 5.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.041910 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.037135 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.063889 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.038978 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.044180 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.039532 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.038978 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.044180 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.039532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution : 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.909388 |
| 2 2 | 2 1 | 18 | | -0.221044 |
| 3 3 | 2 1 | 21 | | -0.221044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.035901 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.041090 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.039092 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution : 1.2733 %
||T1||/||T2|| : 8.8054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.700979 |
| 3 3 | 1 1 | 20 | | -0.700980 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.026709 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.026709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5515389948 15.0081394947
2 0.7108514828 19.3432528139
3 0.7637598568 20.7829629086
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.550798274679664
@@ 1 2 -459.391485786723479
@@ 1 3 -459.338577412653081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2765 %
Double Excitation Contribution (+/-): 0.1916 % / 0.5319 %
||T1||/||T2|| : 11.7140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960338 |
| 1 1 | 2 2 | 10 | | -0.217854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.019207 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.022139 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018473 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.018445 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.020098 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.017563 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018473 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.018445 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.020098 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.017563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5269 %
Double Excitation Contribution (+/-): 0.1057 % / 0.3673 %
||T1||/||T2|| : 14.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.224909 |
| 1 1 | 2 2 | 10 | | 0.928016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.016382 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014236 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017693 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7687 %
Double Excitation Contribution (+/-): 0.0784 % / 0.1529 %
||T1||/||T2|| : 20.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.211117 |
| 2 2 | 1 1 | 17 | | 0.669076 |
| 3 3 | 1 1 | 20 | | 0.669099 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.010611 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010611 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | 0.010267 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010614 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.010614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199769
Printed all double excitations greater than 0.009619
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018377267 10.9345607723
2 0.6148126207 16.7299024385
3 0.8456326500 23.0108349393
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.700499542756461
@@ 2 2 -459.487524648811188
@@ 2 3 -459.256704619505228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8903 %
Double Excitation Contribution : 2.1097 %
||T1||/||T2|| : 6.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.029848 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.043250 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.030593 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.037514 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040379 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050846 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.030792 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.030593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3765 %
Double Excitation Contribution : 1.6235 %
||T1||/||T2|| : 7.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.976019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.046436 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.030791 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.029974 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.026982 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.029974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9416 %
Double Excitation Contribution : 2.0584 %
||T1||/||T2|| : 6.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.043010 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028838 |
| 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | -0.029213 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.038335 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.030724 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.029213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837698394 10.4429085479
2 0.5670513549 15.4302522852
3 0.8174712212 22.2445234808
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.718567430102723
@@ 2 2 -459.535285914585245
@@ 2 3 -459.284866048288109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3559 %
Double Excitation Contribution (+/-): 0.1796 % / 0.4645 %
||T1||/||T2|| : 12.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019276 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020865 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019429 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5949 %
Double Excitation Contribution (+/-): 0.0928 % / 0.3123 %
||T1||/||T2|| : 15.6797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.012752 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.014456 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.012825 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.014456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4010 %
||T1||/||T2|| : 13.6980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018377267 10.9345607723
2 0.6148126207 16.7299024385
3 0.8456326500 23.0108349393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.700499542756461
@@ 3 2 -459.487524648811188
@@ 3 3 -459.256704619505228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8903 %
Double Excitation Contribution : 2.1097 %
||T1||/||T2|| : 6.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.037514 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043250 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.030593 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.029848 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040379 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050846 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.030792 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.030593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3765 %
Double Excitation Contribution : 1.6235 %
||T1||/||T2|| : 7.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.976019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.030791 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.026982 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.029974 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.046436 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.029974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9416 %
Double Excitation Contribution : 2.0584 %
||T1||/||T2|| : 6.8979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028838 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.029213 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.043010 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.038335 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.030724 |
| 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | 0.029213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3837698394 10.4429085479
2 0.5670513549 15.4302522852
3 0.8174712212 22.2445234808
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.718567430102723
@@ 3 2 -459.535285914585245
@@ 3 3 -459.284866048288109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3559 %
Double Excitation Contribution (+/-): 0.1796 % / 0.4645 %
||T1||/||T2|| : 12.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020865 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019429 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025368 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5949 %
Double Excitation Contribution (+/-): 0.0928 % / 0.3123 %
||T1||/||T2|| : 15.6797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.012752 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.012825 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.014456 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.014456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4010 %
||T1||/||T2|| : 13.6980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8531050346 23.2141688687
2 0.8538110749 23.2333812027
3 0.9243840993 25.1537708838
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.249232234865815
@@ 4 2 -459.248526194562601
@@ 4 3 -459.177953170188630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5772 %
Double Excitation Contribution : 1.4228 %
||T1||/||T2|| : 8.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.699018 |
| 3 2 | 1 1 | 3 | | 0.699021 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.026650 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.026650 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.026650 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.026650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5744 %
Double Excitation Contribution : 1.4256 %
||T1||/||T2|| : 8.3154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700410 |
| 3 2 | 1 1 | 3 | | 0.700467 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.026690 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.026688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6633 %
Double Excitation Contribution : 1.3367 %
||T1||/||T2|| : 8.5912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699448 |
| 3 2 | 2 1 | 4 | | -0.699451 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.028142 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.028143 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.028143 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.028143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023123
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8156559284 22.1951268504
2 0.8558051087 23.2876416205
3 0.8843277618 24.0637824947
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.286681341107794
@@ 4 2 -459.246532160836693
@@ 4 3 -459.218009507663169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6282 %
Double Excitation Contribution (+/-): 0.0910 % / 0.2808 %
||T1||/||T2|| : 16.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702490 |
| 3 2 | 1 1 | 3 | | 0.702489 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.012608 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.012608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5774 %
Double Excitation Contribution (+/-): 0.0884 % / 0.3343 %
||T1||/||T2|| : 15.3500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702938 |
| 3 2 | 1 1 | 3 | | -0.702937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010036 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003184 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009393 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003185 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004106 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005493 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004105 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.006106 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002671 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005493 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009393 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.006106 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002671 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004941 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006247 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008394 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007784 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004635 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005627 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007784 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.003802 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.005672 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003063 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.005672 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004759 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003316 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005223 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003316 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005627 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007785 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.005672 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003316 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.004941 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006247 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008394 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.003802 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004759 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007785 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.005672 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003316 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004635 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005223 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003063 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005205 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010781 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.008907 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.004280 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004527 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005205 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.003108 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.004516 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005410 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005082 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009846 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.008905 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004526 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005205 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005205 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.002830 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007691 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.003506 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004715 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.002830 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.004959 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004516 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.003819 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004516 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.004516 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009846 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005082 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005410 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007623 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007691 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.003819 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005082 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.005082 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.003506 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.002730 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007784 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004970 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003378 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.002780 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003601 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005627 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007784 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004729 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005226 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004970 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007784 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010586 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005741 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.004841 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003503 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003645 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003861 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003378 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004970 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004623 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003601 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005627 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007784 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004729 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005226 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.004970 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003685 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005432 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006734 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004623 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003685 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.002780 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010586 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005431 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005742 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.004841 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003503 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006734 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003645 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.002600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7143 %
Double Excitation Contribution (+/-): 0.0617 % / 0.2239 %
||T1||/||T2|| : 18.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699548 |
| 3 2 | 2 1 | 4 | | 0.699560 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.013285 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.013285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199714
Printed all double excitations greater than 0.010690
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1023372694939439
Iter. 1: Coupled cluster CCSD energy : -460.1148495984400029
Iter. 2: Coupled cluster CCSD energy : -460.1172620546806229
Iter. 3: Coupled cluster CCSD energy : -460.1173646852020056
Iter. 4: Coupled cluster CCSD energy : -460.1173595154344866
Iter. 5: Coupled cluster CCSD energy : -460.1173574904112229
Iter. 6: Coupled cluster CCSD energy : -460.1173582635830144
Iter. 7: Coupled cluster CCSD energy : -460.1173582207299546
Iter. 8: Coupled cluster CCSD energy : -460.1173582177232788
CCSD energy converged to within 0.10D-07 is -460.117358217723
Final 2-norm of the CC vector function: 5.83752237D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1023372695
Total CCSD energy: -460.1173582177
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5797635359 15.7761683262
2 0.8035019009 21.8643989389
3 0.8483613677 23.0850871255
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.537594681826590
@@ 1 2 -459.313856316819113
@@ 1 3 -459.268996850020415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7123 %
Double Excitation Contribution : 4.2877 %
||T1||/||T2|| : 4.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048895 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.042579 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.079322 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.043652 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.046426 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.051981 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.043652 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.046426 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.051981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9273 %
Double Excitation Contribution : 4.0727 %
||T1||/||T2|| : 4.8532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.899030 |
| 2 2 | 2 1 | 18 | | -0.216680 |
| 3 3 | 2 1 | 21 | | -0.216680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.045032 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.060048 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045664 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045664 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.041360 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.041530 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.041530 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.041360 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.041530 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.041530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3576 %
Double Excitation Contribution : 2.6424 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.696527 |
| 3 3 | 1 1 | 20 | | -0.696527 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.040395 |
| 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | -0.033056 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.040395 |
| 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | -0.033056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032511
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5458314258 14.8528286407
2 0.7054601507 19.1965472047
3 0.7622825447 20.7427631993
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.571526791944905
@@ 1 2 -459.411898067053471
@@ 1 3 -459.355075673064732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.1976 % / 0.8682 %
||T1||/||T2|| : 9.6343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960247 |
| 1 1 | 2 2 | 10 | | -0.213462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022439 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.027637 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021169 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.022182 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.023809 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021169 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.022182 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.023809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2100 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6757 %
||T1||/||T2|| : 11.2060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.218786 |
| 1 1 | 2 2 | 10 | | 0.931512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021990 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019311 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022385 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6293 %
Double Excitation Contribution (+/-): 0.1068 % / 0.2639 %
||T1||/||T2|| : 16.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.202145 |
| 2 2 | 1 1 | 17 | | 0.671021 |
| 3 3 | 1 1 | 20 | | 0.671025 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012401 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013243 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013243 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013243 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012177
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3988918655 10.8543998109
2 0.6107270852 16.6187293616
3 0.8360630796 22.7504336838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.718466352202256
@@ 2 2 -459.506631132567577
@@ 2 3 -459.281295138085682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0093 %
Double Excitation Contribution : 2.9907 %
||T1||/||T2|| : 5.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.046304 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.036635 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.050637 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042410 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.061164 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.034820 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.036635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2942 %
Double Excitation Contribution : 2.7058 %
||T1||/||T2|| : 5.9965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064566 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042885 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.035771 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.035771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9743 %
Double Excitation Contribution : 4.0257 %
||T1||/||T2|| : 4.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.971362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059329 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.055017 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3814442899 10.3796271269
2 0.5644556113 15.3596185098
3 0.8098890176 22.0382012264
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.735913927831291
@@ 2 2 -459.552902606375994
@@ 2 3 -459.307469200084199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1767 % / 0.6593 %
||T1||/||T2|| : 10.8909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.018842 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.022958 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020926 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.030348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3945 %
Double Excitation Contribution (+/-): 0.0921 % / 0.5134 %
||T1||/||T2|| : 12.8119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.016939 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018623 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016326 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0285 %
Double Excitation Contribution (+/-): 0.1440 % / 0.8275 %
||T1||/||T2|| : 10.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032006 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.019890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019713
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3988918655 10.8543998109
2 0.6107270852 16.6187293616
3 0.8360630796 22.7504336838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.718466352202256
@@ 3 2 -459.506631132567577
@@ 3 3 -459.281295138085682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0093 %
Double Excitation Contribution : 2.9907 %
||T1||/||T2|| : 5.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.050637 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.046304 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.036635 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042410 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.061164 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.034820 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.036635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2942 %
Double Excitation Contribution : 2.7058 %
||T1||/||T2|| : 5.9965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042885 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.035771 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064566 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.035771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9743 %
Double Excitation Contribution : 4.0257 %
||T1||/||T2|| : 4.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.971362 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059329 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.055017 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3814442899 10.3796271269
2 0.5644556113 15.3596185098
3 0.8098890176 22.0382012264
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.735913927831291
@@ 3 2 -459.552902606375994
@@ 3 3 -459.307469200084199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1767 % / 0.6593 %
||T1||/||T2|| : 10.8909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.022958 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020926 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.030348 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.018842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3945 %
Double Excitation Contribution (+/-): 0.0921 % / 0.5134 %
||T1||/||T2|| : 12.8119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.016939 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016326 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018623 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0285 %
Double Excitation Contribution (+/-): 0.1440 % / 0.8275 %
||T1||/||T2|| : 10.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.019890 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019713
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8464773419 23.0338201746
2 0.8483609947 23.0850769757
3 0.9189196197 25.0050748308
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.270880875856164
@@ 4 2 -459.268997223018459
@@ 4 3 -459.198438597984364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1082 %
Double Excitation Contribution : 2.8918 %
||T1||/||T2|| : 5.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694359 |
| 3 2 | 1 1 | 3 | | 0.694360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023147 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012763 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012763 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018449 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008643 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023147 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018448 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008643 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016422 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015949 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033124 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033124 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008153 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019327 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019327 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011985 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012237 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033124 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019327 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016422 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015949 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008153 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011985 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033124 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019327 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012237 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033386 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014556 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033386 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015641 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013100 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027106 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008728 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014556 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033386 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033386 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015641 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008395 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015641 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013100 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013100 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015641 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013100 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027106 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008728 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008395 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027106 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027106 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008728 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008728 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024046 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016996 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007026 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024046 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012965 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016996 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024046 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021631 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006819 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007242 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007245 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014687 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016996 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024046 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.006865 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012965 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016996 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009647 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021631 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014687 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.006865 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021631 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021631 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009647 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006819 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007242 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007245 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014687 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014687 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.006802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0366 %
Double Excitation Contribution : 2.9634 %
||T1||/||T2|| : 5.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695377 |
| 3 2 | 1 1 | 3 | | 0.695377 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.040328 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.040328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4641 %
Double Excitation Contribution : 2.5359 %
||T1||/||T2|| : 6.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695865 |
| 3 2 | 2 1 | 4 | | -0.695865 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.035425 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.035425 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.035425 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.035425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8116877922 22.0871483734
2 0.8476999759 23.0670897387
3 0.8808457478 23.9690320727
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.305670425475341
@@ 4 2 -459.269658241832929
@@ 4 3 -459.236512469936770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3577 %
Double Excitation Contribution (+/-): 0.0977 % / 0.5446 %
||T1||/||T2|| : 12.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701743 |
| 3 2 | 1 1 | 3 | | 0.701743 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016064 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016064 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.016768 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.016768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0663 %
Double Excitation Contribution (+/-): 0.1310 % / 0.8027 %
||T1||/||T2|| : 10.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701957 |
| 3 2 | 1 1 | 3 | | -0.701957 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.024189 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.024189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4766 %
Double Excitation Contribution (+/-): 0.0688 % / 0.4546 %
||T1||/||T2|| : 13.7864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699378 |
| 3 2 | 2 1 | 4 | | 0.699378 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018387 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014469
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1173582177232788
Iter. 1: Coupled cluster CC3 energy : -460.1192860465624221
Iter. 2: Coupled cluster CC3 energy : -460.1194193374057591
Iter. 3: Coupled cluster CC3 energy : -460.1194389332496826
Iter. 4: Coupled cluster CC3 energy : -460.1194391405100532
Iter. 5: Coupled cluster CC3 energy : -460.1194390338786775
Iter. 6: Coupled cluster CC3 energy : -460.1194389769191844
Iter. 7: Coupled cluster CC3 energy : -460.1194389523946029
Iter. 8: Coupled cluster CC3 energy : -460.1194389533233675
CC3 energy converged to within 0.10D-07 is -460.119438953323
Final 2-norm of the CC vector function: 8.00220063D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1173582177
Total CC3 energy: -460.1194389533
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.848361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782870216 15.7359903291
2 0.8018305412 21.8189189268
3 0.8459925419 23.0206280973
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.541151931697641
@@ 1 2 -459.317608412161519
@@ 1 3 -459.273446411390751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1450 %
Double Excitation Contribution : 4.8550 %
||T1||/||T2|| : 4.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051805 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049141 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084075 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045644 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050610 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055598 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045644 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050610 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5680 %
Double Excitation Contribution : 4.4320 %
||T1||/||T2|| : 4.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.896726 |
| 2 2 | 2 1 | 18 | | -0.215607 |
| 3 3 | 2 1 | 21 | | -0.215607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046596 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062804 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047264 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047264 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042900 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043234 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043234 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042900 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043234 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7954 %
Double Excitation Contribution : 3.2046 %
||T1||/||T2|| : 5.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.694366 |
| 3 3 | 1 1 | 20 | | -0.694366 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.057844 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035803
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= 0.845993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578287 15.736003
2 0.801832 21.818959
3 0.845995 23.020686
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.273444270177720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1450 %
Double Excitation Contribution : 4.8550 %
||T1||/||T2|| : 4.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051805 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049141 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084075 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045644 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050610 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055598 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045644 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050610 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5680 %
Double Excitation Contribution : 4.4320 %
||T1||/||T2|| : 4.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.896726 |
| 2 2 | 2 1 | 18 | | -0.215607 |
| 3 3 | 2 1 | 21 | | -0.215607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046596 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062804 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047264 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047264 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042900 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043234 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043234 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042900 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043234 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7954 %
Double Excitation Contribution : 3.2046 %
||T1||/||T2|| : 5.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.694366 |
| 3 3 | 1 1 | 20 | | -0.694366 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.057844 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035803
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= 0.801832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578318 15.736824
2 0.801866 21.819890
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.317572727895879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1539 %
Double Excitation Contribution : 4.8461 %
||T1||/||T2|| : 4.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051758 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049032 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.083997 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045606 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050539 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055543 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045606 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050539 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5724 %
Double Excitation Contribution : 4.4276 %
||T1||/||T2|| : 4.6460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.896747 |
| 2 2 | 2 1 | 18 | | -0.215613 |
| 3 3 | 2 1 | 21 | | -0.215613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046566 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062774 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047241 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047241 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042876 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043214 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043214 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042876 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043214 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042084
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578450 15.740438
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578450 15.740437
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.540988519240614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1992 %
Double Excitation Contribution : 4.8008 %
||T1||/||T2|| : 4.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051539 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.048416 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.083693 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045475 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050204 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055275 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045475 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050204 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043821
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.762283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5448384011 14.8258070656
2 0.7043944424 19.1675478084
3 0.7607189770 20.7002163588
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.574600552187974
@@ 1 2 -459.415044510889857
@@ 1 3 -459.358719976330406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8149 %
Double Excitation Contribution (+/-): 0.2180 % / 0.9671 %
||T1||/||T2|| : 9.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.959676 |
| 1 1 | 2 2 | 10 | | -0.212965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023803 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029298 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022038 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023905 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025402 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022038 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023905 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1484 %
Double Excitation Contribution (+/-): 0.1219 % / 0.7297 %
||T1||/||T2|| : 10.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.216927 |
| 1 1 | 2 2 | 10 | | 0.930987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022775 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020061 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023044 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6093 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2792 %
||T1||/||T2|| : 15.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.200915 |
| 2 2 | 1 1 | 17 | | 0.671175 |
| 3 3 | 1 1 | 20 | | 0.671177 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012638 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013447 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013447 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013447 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012501
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= 0.760719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544838 14.825791
2 0.704395 19.167553
3 0.760720 20.700237
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 -459.358719222243394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8149 %
Double Excitation Contribution (+/-): 0.2180 % / 0.9671 %
||T1||/||T2|| : 9.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.959676 |
| 1 1 | 2 2 | 10 | | -0.212963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023803 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029298 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022038 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023905 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025403 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022038 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023905 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1484 %
Double Excitation Contribution (+/-): 0.1219 % / 0.7297 %
||T1||/||T2|| : 10.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.216924 |
| 1 1 | 2 2 | 10 | | 0.930988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022775 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020061 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023044 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6093 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2792 %
||T1||/||T2|| : 15.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.200914 |
| 2 2 | 1 1 | 17 | | 0.671175 |
| 3 3 | 1 1 | 20 | | 0.671177 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012638 |
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013447 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013447 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013447 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012501
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= 0.704395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544862 14.826444
2 0.704426 19.168410
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.415012811510167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8170 %
Double Excitation Contribution (+/-): 0.2175 % / 0.9654 %
||T1||/||T2|| : 9.1397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.959690 |
| 1 1 | 2 2 | 10 | | -0.212964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023777 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029271 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022020 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023874 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025378 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022020 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023874 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7288 %
||T1||/||T2|| : 10.7971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.216944 |
| 1 1 | 2 2 | 10 | | 0.930994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022762 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020048 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023031 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018445
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544934 14.828413
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.574504778919220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8236 %
Double Excitation Contribution (+/-): 0.2165 % / 0.9600 %
||T1||/||T2|| : 9.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.959730 |
| 1 1 | 2 2 | 10 | | -0.212940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023704 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029188 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021979 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023774 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025294 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021979 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023774 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.836063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3975113086 10.8168329473
2 0.6085801197 16.5603074594
3 0.8345251831 22.7085853915
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.721927644679113
@@ 2 2 -459.510858833634813
@@ 2 3 -459.284913770176956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution : 3.3139 %
||T1||/||T2|| : 5.4015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038759 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049779 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037396 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.054064 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045471 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064448 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036748 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067477 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044253 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036296 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5519 %
Double Excitation Contribution : 4.4481 %
||T1||/||T2|| : 4.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.044984 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062377 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.042612 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056540 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042181
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= 0.834525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397512 10.816848
2 0.608581 16.560342
3 0.834526 22.708608
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.284912936504725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution : 3.3139 %
||T1||/||T2|| : 5.4015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038759 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049779 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037396 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.054064 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045471 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064448 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036748 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067477 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044253 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036296 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5519 %
Double Excitation Contribution : 4.4481 %
||T1||/||T2|| : 4.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.044984 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062377 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.042612 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056540 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042181
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= 0.608581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397636 10.820232
2 0.608775 16.565601
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= 0.608775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397636 10.820230
2 0.608774 16.565597
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.510664456258610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7118 %
Double Excitation Contribution : 3.2882 %
||T1||/||T2|| : 5.4232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038214 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049482 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037336 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.053801 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045261 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064169 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036609 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1251 %
Double Excitation Contribution : 2.8749 %
||T1||/||T2|| : 5.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067291 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044152 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036260 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033911
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397742 10.823117
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397742 10.823116
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.721696755115886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7321 %
Double Excitation Contribution : 3.2679 %
||T1||/||T2|| : 5.4407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.037789 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049250 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037286 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.053588 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045092 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.063950 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036502 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036154
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.809889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3802770214 10.3478641351
2 0.5627585304 15.3134385870
3 0.8085661693 22.0022046909
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.739161931937758
@@ 2 2 -459.556680422965144
@@ 2 3 -459.310872784062724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7293 %
||T1||/||T2|| : 10.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021045 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020390 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024645 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022449 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3495 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5510 %
||T1||/||T2|| : 12.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017547 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018888 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016592 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9060 %
Double Excitation Contribution (+/-): 0.1543 % / 0.9397 %
||T1||/||T2|| : 9.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.974171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026770 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033519 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020919
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= 0.808566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380277 10.347859
2 0.562759 15.313456
3 0.808566 22.002208
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.310872662666554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7293 %
||T1||/||T2|| : 10.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021045 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020390 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024645 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022449 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3495 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5510 %
||T1||/||T2|| : 12.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017548 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018888 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016592 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9060 %
Double Excitation Contribution (+/-): 0.1543 % / 0.9397 %
||T1||/||T2|| : 9.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.974171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026770 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033518 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020919
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= 0.562759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380396 10.351106
2 0.562939 15.318359
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= 0.562939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380396 10.351106
2 0.562939 15.318357
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.556499675798307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1944 % / 0.7234 %
||T1||/||T2|| : 10.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020750 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020240 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024495 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022337 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5479 %
||T1||/||T2|| : 12.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017501 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018869 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016572 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016085
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380478 10.353336
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.738960828222503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0868 %
Double Excitation Contribution (+/-): 0.1934 % / 0.7198 %
||T1||/||T2|| : 10.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020596 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020158 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024409 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022264 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.836063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3975113086 10.8168329473
2 0.6085801197 16.5603074594
3 0.8345251831 22.7085853915
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.721927644679113
@@ 3 2 -459.510858833634813
@@ 3 3 -459.284913770176956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution : 3.3139 %
||T1||/||T2|| : 5.4015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.054064 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049779 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037396 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038759 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045471 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064448 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036748 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044253 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036296 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067477 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5519 %
Double Excitation Contribution : 4.4481 %
||T1||/||T2|| : 4.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.044984 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.042612 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062377 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056540 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042181
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= 0.834525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397512 10.816848
2 0.608581 16.560342
3 0.834526 22.708608
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.284912936504725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution : 3.3139 %
||T1||/||T2|| : 5.4015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.054064 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049779 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037396 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038759 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045471 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064448 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036748 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044253 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036296 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067477 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5519 %
Double Excitation Contribution : 4.4481 %
||T1||/||T2|| : 4.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.044984 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.042612 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062377 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056540 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042181
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= 0.608581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397636 10.820232
2 0.608775 16.565601
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= 0.608775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397636 10.820230
2 0.608774 16.565597
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.510664456258610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7118 %
Double Excitation Contribution : 3.2882 %
||T1||/||T2|| : 5.4232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.053801 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049482 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037336 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038214 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045261 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064169 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036609 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1251 %
Double Excitation Contribution : 2.8749 %
||T1||/||T2|| : 5.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044152 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036260 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067291 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033911
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397742 10.823117
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397742 10.823116
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.721696755115886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7321 %
Double Excitation Contribution : 3.2679 %
||T1||/||T2|| : 5.4407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.053588 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049250 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037286 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.037789 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045092 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.063950 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036502 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036154
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.809889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3802770214 10.3478641351
2 0.5627585304 15.3134385870
3 0.8085661693 22.0022046909
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.739161931937758
@@ 3 2 -459.556680422965144
@@ 3 3 -459.310872784062724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7293 %
||T1||/||T2|| : 10.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024645 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021045 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022449 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032080 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3495 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5510 %
||T1||/||T2|| : 12.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017547 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016592 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018888 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9060 %
Double Excitation Contribution (+/-): 0.1543 % / 0.9397 %
||T1||/||T2|| : 9.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.974171 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026770 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024279 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020919
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= 0.808566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380277 10.347859
2 0.562759 15.313456
3 0.808566 22.002208
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.310872662666554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7293 %
||T1||/||T2|| : 10.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024645 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021045 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022449 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032080 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3495 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5510 %
||T1||/||T2|| : 12.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017548 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016592 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018888 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9060 %
Double Excitation Contribution (+/-): 0.1543 % / 0.9397 %
||T1||/||T2|| : 9.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.974171 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026770 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024279 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020919
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= 0.562759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380396 10.351106
2 0.562939 15.318359
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= 0.562939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380396 10.351106
2 0.562939 15.318357
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.556499675798307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1944 % / 0.7234 %
||T1||/||T2|| : 10.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024495 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020750 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022337 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031929 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5479 %
||T1||/||T2|| : 12.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017501 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016572 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018869 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016085
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380478 10.353336
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.738960828222503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0868 %
Double Excitation Contribution (+/-): 0.1934 % / 0.7198 %
||T1||/||T2|| : 10.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024409 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020596 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022264 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031840 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.918920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8443705190 22.9764906068
2 0.8459211215 23.0186846483
3 0.9168533338 24.9488483315
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.275068434370610
@@ 4 2 -459.273517831830532
@@ 4 3 -459.202585619477304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution : 3.0637 %
||T1||/||T2|| : 5.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693586 |
| 3 2 | 1 1 | 3 | | 0.693585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023561 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013286 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013286 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018870 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008596 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023561 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018870 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008596 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016753 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016380 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033618 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033618 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008489 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019636 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019636 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012280 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012386 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033618 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019636 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016753 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016380 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008489 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012280 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033618 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019636 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012386 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034285 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018961 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034285 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016826 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013080 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027525 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008621 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018961 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034285 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034285 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016826 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009028 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016826 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013080 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013080 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016826 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013080 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027525 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008621 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009028 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027525 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027525 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008621 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024709 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017557 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007181 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024709 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013422 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017557 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024709 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007024 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022227 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007139 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007737 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007545 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015193 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017557 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024709 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007011 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013422 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017557 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009871 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022227 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015193 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007024 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007011 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022227 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022227 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009871 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007139 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007737 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007545 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015193 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015193 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4073 %
Double Excitation Contribution : 3.5927 %
||T1||/||T2|| : 5.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692968 |
| 3 2 | 1 1 | 3 | | 0.692968 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.058405 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.058405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3575 %
Double Excitation Contribution : 2.6425 %
||T1||/||T2|| : 6.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695223 |
| 3 2 | 2 1 | 4 | | -0.695223 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036017 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036017 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036017 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032512
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= 0.916853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844372 22.976532
2 0.845923 23.018740
3 0.916855 24.948895
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.202583916626793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution : 3.0637 %
||T1||/||T2|| : 5.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693586 |
| 3 2 | 1 1 | 3 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023561 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013286 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013286 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018870 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008596 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023561 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018870 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008596 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016753 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016380 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033618 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033618 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008489 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019636 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019636 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012280 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012386 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033618 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019636 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016753 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016380 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008489 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012280 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033618 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019636 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012386 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034285 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018961 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034285 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016826 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013080 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027525 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008621 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018961 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034285 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034285 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016826 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009028 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016826 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013080 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013080 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016826 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013080 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027525 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008621 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009028 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027525 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027525 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008621 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008621 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024709 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017557 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007181 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024709 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013422 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017557 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024709 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007024 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022227 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007139 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007737 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007545 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015193 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017557 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024709 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007011 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013422 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017557 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009870 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022227 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015193 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007024 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007011 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022227 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022227 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009870 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007139 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007737 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007545 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015193 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015193 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4073 %
Double Excitation Contribution : 3.5927 %
||T1||/||T2|| : 5.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692968 |
| 3 2 | 1 1 | 3 | | 0.692968 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.058405 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.058405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3575 %
Double Excitation Contribution : 2.6425 %
||T1||/||T2|| : 6.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695223 |
| 3 2 | 2 1 | 4 | | -0.695223 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036017 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036017 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036017 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032512
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= 0.845923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844427 22.978030
2 0.845995 23.020700
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.273443757748851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9404 %
Double Excitation Contribution : 3.0596 %
||T1||/||T2|| : 5.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693601 |
| 3 2 | 1 1 | 3 | | 0.693601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023549 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013268 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013268 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018862 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008593 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023549 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018862 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008593 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016749 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016369 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033603 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033603 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008482 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019626 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019626 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012269 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012381 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033603 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019626 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016749 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016369 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008482 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012269 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033603 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019626 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012381 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034255 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018900 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034255 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016810 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013078 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027516 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008622 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018900 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034255 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034255 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016810 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009020 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016810 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013078 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013078 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016810 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013078 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027516 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008622 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009020 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027516 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027516 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008622 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008622 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024690 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017548 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007177 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024690 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013411 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017548 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024690 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007008 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022216 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007124 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007732 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007543 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015183 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017548 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024690 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007003 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013411 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017548 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009863 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022216 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015183 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007008 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007003 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022216 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022216 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009863 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007124 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007732 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007543 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015183 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015183 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.006997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4350 %
Double Excitation Contribution : 3.5650 %
||T1||/||T2|| : 5.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693054 |
| 3 2 | 1 1 | 3 | | 0.693054 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.057665 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.057665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037762
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844428 22.978059
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.275010780794048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9404 %
Double Excitation Contribution : 3.0596 %
||T1||/||T2|| : 5.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693601 |
| 3 2 | 1 1 | 3 | | 0.693601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023549 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013268 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013268 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018862 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008593 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023549 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018862 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008593 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016749 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016369 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033603 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033603 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008482 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019626 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019626 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012269 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012381 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033603 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019626 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016749 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016369 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008482 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012269 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033603 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019626 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012381 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034255 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018900 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034255 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016810 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013078 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027516 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008622 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018900 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034255 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034255 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016810 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009020 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016810 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013078 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013078 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016810 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013078 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027516 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008622 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009020 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027516 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027516 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008622 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008622 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024690 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017548 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007177 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024690 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013411 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017548 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024690 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007008 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022216 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007124 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007732 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007543 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015183 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017548 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024690 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007003 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013411 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017548 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009863 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022216 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015183 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007008 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007003 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022216 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022216 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009863 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007124 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007732 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007543 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015183 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015183 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.006997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.880846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8095149354 22.0280219317
2 0.8453952276 23.0043743470
3 0.8789394121 23.9171580399
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.309924017892740
@@ 4 2 -459.274043725741251
@@ 4 3 -459.240499541223244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5891 %
||T1||/||T2|| : 12.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701449 |
| 3 2 | 1 1 | 3 | | 0.701449 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.1522 % / 1.1428 %
||T1||/||T2|| : 8.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700371 |
| 3 2 | 1 1 | 3 | | -0.700371 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031122 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040229 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.0725 % / 0.4738 %
||T1||/||T2|| : 13.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699118 |
| 3 2 | 2 1 | 4 | | 0.699118 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018630 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014783
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= 0.878939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809516 22.028052
2 0.845396 23.004400
3 0.878941 23.917191
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.240498312786542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5891 %
||T1||/||T2|| : 12.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701449 |
| 3 2 | 1 1 | 3 | | 0.701449 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.1522 % / 1.1428 %
||T1||/||T2|| : 8.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700371 |
| 3 2 | 1 1 | 3 | | -0.700371 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031122 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040229 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.0725 % / 0.4738 %
||T1||/||T2|| : 13.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699118 |
| 3 2 | 2 1 | 4 | | 0.699118 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018630 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014783
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= 0.845396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809535 22.028574
2 0.845431 23.005337
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.274008345606660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5891 %
||T1||/||T2|| : 12.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701449 |
| 3 2 | 1 1 | 3 | | 0.701449 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.1508 % / 1.1349 %
||T1||/||T2|| : 8.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700400 |
| 3 2 | 1 1 | 3 | | -0.700400 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.030589 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.039965 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.039965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809555 22.029121
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.309883628516559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5891 %
||T1||/||T2|| : 12.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701449 |
| 3 2 | 1 1 | 3 | | 0.701449 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016607
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9574667603
Total MP2 energy: -460.1020321691
Total CC2 energy: -460.1023372695
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5870294 | 15.97388 | 128838.060 | 97.29 |
| ^1A1 | 2 | 0.8128524 | 22.11884 | 178400.488 | 97.90 |
| ^1A1 | 3 | 0.8538111 | 23.23338 | 187389.873 | 98.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5515390 | 15.00814 | 121048.816 | 99.28 |
| ^3A1 | 2 | 0.7108515 | 19.34325 | 156013.866 | 99.53 |
| ^3A1 | 3 | 0.7637599 | 20.78296 | 167625.911 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4018377 | 10.93456 | 88193.186 | 97.89 |
| ^1B1 | 2 | 0.6148126 | 16.72990 | 134935.772 | 98.38 |
| ^1B1 | 3 | 0.8456326 | 23.01083 | 185594.912 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3837698 | 10.44291 | 84227.743 | 99.36 |
| ^3B1 | 2 | 0.5670514 | 15.43025 | 124453.386 | 99.59 |
| ^3B1 | 3 | 0.8174712 | 22.24452 | 179414.193 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4018377 | 10.93456 | 88193.186 | 97.89 |
| ^1B2 | 2 | 0.6148126 | 16.72990 | 134935.772 | 98.38 |
| ^1B2 | 3 | 0.8456326 | 23.01083 | 185594.912 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3837698 | 10.44291 | 84227.743 | 99.36 |
| ^3B2 | 2 | 0.5670514 | 15.43025 | 124453.386 | 99.59 |
| ^3B2 | 3 | 0.8174712 | 22.24452 | 179414.193 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8531050 | 23.21417 | 187234.911 | 98.58 |
| ^1A2 | 2 | 0.8538111 | 23.23338 | 187389.869 | 98.57 |
| ^1A2 | 3 | 0.9243841 | 25.15377 | 202878.858 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8156559 | 22.19513 | 179015.783 | 99.63 |
| ^3A2 | 2 | 0.8558051 | 23.28764 | 187827.509 | 99.58 |
| ^3A2 | 3 | 0.8843278 | 24.06378 | 194087.508 | 99.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5153078692
2 ^1A1 -459.2894848292
3 ^1A1 -459.2485261791
1 ^3A1 -459.5507982747
2 ^3A1 -459.3914857867
3 ^3A1 -459.3385774127
1 ^1B1 -459.7004995428
2 ^1B1 -459.4875246488
3 ^1B1 -459.2567046195
1 ^3B1 -459.7185674301
2 ^3B1 -459.5352859146
3 ^3B1 -459.2848660483
1 ^1B2 -459.7004995428
2 ^1B2 -459.4875246488
3 ^1B2 -459.2567046195
1 ^3B2 -459.7185674301
2 ^3B2 -459.5352859146
3 ^3B2 -459.2848660483
1 ^1A2 -459.2492322349
2 ^1A2 -459.2485261946
3 ^1A2 -459.1779531702
1 ^3A2 -459.2866813411
2 ^3A2 -459.2465321608
3 ^3A2 -459.2180095077
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1023372695
Total CCSD energy: -460.1173582177
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5797635 | 15.77617 | 127243.387 | 95.71 |
| ^1A1 | 2 | 0.8035019 | 21.86440 | 176348.282 | 95.93 |
| ^1A1 | 3 | 0.8483614 | 23.08509 | 186193.797 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5458314 | 14.85283 | 119796.150 | 98.93 |
| ^3A1 | 2 | 0.7054602 | 19.19655 | 154830.605 | 99.21 |
| ^3A1 | 3 | 0.7622825 | 20.74276 | 167301.679 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3988919 | 10.85440 | 87546.644 | 97.01 |
| ^1B1 | 2 | 0.6107271 | 16.61873 | 134039.101 | 97.29 |
| ^1B1 | 3 | 0.8360631 | 22.75043 | 183494.635 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3814443 | 10.37963 | 83717.344 | 99.16 |
| ^3B1 | 2 | 0.5644556 | 15.35962 | 123883.686 | 99.39 |
| ^3B1 | 3 | 0.8098890 | 22.03820 | 177750.092 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3988919 | 10.85440 | 87546.644 | 97.01 |
| ^1B2 | 2 | 0.6107271 | 16.61873 | 134039.101 | 97.29 |
| ^1B2 | 3 | 0.8360631 | 22.75043 | 183494.635 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3814443 | 10.37963 | 83717.344 | 99.16 |
| ^3B2 | 2 | 0.5644556 | 15.35962 | 123883.686 | 99.39 |
| ^3B2 | 3 | 0.8098890 | 22.03820 | 177750.092 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8464773 | 23.03382 | 185780.301 | 97.11 |
| ^1A2 | 2 | 0.8483610 | 23.08508 | 186193.715 | 97.04 |
| ^1A2 | 3 | 0.9189196 | 25.00507 | 201679.543 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8116878 | 22.08715 | 178144.877 | 99.36 |
| ^3A2 | 2 | 0.8477000 | 23.06709 | 186048.638 | 99.07 |
| ^3A2 | 3 | 0.8808457 | 23.96903 | 193323.294 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5375946818
2 ^1A1 -459.3138563168
3 ^1A1 -459.2689968500
1 ^3A1 -459.5715267919
2 ^3A1 -459.4118980671
3 ^3A1 -459.3550756731
1 ^1B1 -459.7184663522
2 ^1B1 -459.5066311326
3 ^1B1 -459.2812951381
1 ^3B1 -459.7359139278
2 ^3B1 -459.5529026064
3 ^3B1 -459.3074692001
1 ^1B2 -459.7184663522
2 ^1B2 -459.5066311326
3 ^1B2 -459.2812951381
1 ^3B2 -459.7359139278
2 ^3B2 -459.5529026064
3 ^3B2 -459.3074692001
1 ^1A2 -459.2708808759
2 ^1A2 -459.2689972230
3 ^1A2 -459.1984385980
1 ^3A2 -459.3056704255
2 ^3A2 -459.2696582418
3 ^3A2 -459.2365124699
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1173582177
Total CC3 energy: -460.1194389533
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5784504 | 15.74044 | 126955.195 | 95.20 |
| ^1A1 | 2 | 0.8018662 | 21.81989 | 175989.293 | 95.57 |
| ^1A1 | 3 | 0.8459947 | 23.02069 | 185674.370 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5449342 | 14.82841 | 119599.226 | 98.82 |
| ^3A1 | 2 | 0.7044261 | 19.16841 | 154603.666 | 99.15 |
| ^3A1 | 3 | 0.7607197 | 20.70024 | 166958.681 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3977422 | 10.82312 | 87294.322 | 96.73 |
| ^1B1 | 2 | 0.6087745 | 16.56560 | 133610.557 | 97.13 |
| ^1B1 | 3 | 0.8345260 | 22.70861 | 183157.288 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3804781 | 10.35334 | 83505.295 | 99.09 |
| ^3B1 | 2 | 0.5629393 | 15.31836 | 123550.889 | 99.35 |
| ^3B1 | 3 | 0.8085663 | 22.00221 | 177459.787 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3977422 | 10.82312 | 87294.322 | 96.73 |
| ^1B2 | 2 | 0.6087745 | 16.56560 | 133610.557 | 97.13 |
| ^1B2 | 3 | 0.8345260 | 22.70861 | 183157.288 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3804781 | 10.35334 | 83505.295 | 99.09 |
| ^3B2 | 2 | 0.5629393 | 15.31836 | 123550.889 | 99.35 |
| ^3B2 | 3 | 0.8085663 | 22.00221 | 177459.787 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8444282 | 22.97806 | 185330.560 | 96.94 |
| ^1A2 | 2 | 0.8459952 | 23.02070 | 185674.482 | 96.44 |
| ^1A2 | 3 | 0.9168550 | 24.94889 | 201226.419 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8095553 | 22.02912 | 177676.855 | 99.31 |
| ^3A2 | 2 | 0.8454306 | 23.00534 | 185550.569 | 98.71 |
| ^3A2 | 3 | 0.8789406 | 23.91719 | 192905.171 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5409885192
2 ^1A1 -459.3175727279
3 ^1A1 -459.2734442702
1 ^3A1 -459.5745047789
2 ^3A1 -459.4150128115
3 ^3A1 -459.3587192222
1 ^1B1 -459.7216967551
2 ^1B1 -459.5106644563
3 ^1B1 -459.2849129365
1 ^3B1 -459.7389608282
2 ^3B1 -459.5564996758
3 ^3B1 -459.3108726627
1 ^1B2 -459.7216967551
2 ^1B2 -459.5106644563
3 ^1B2 -459.2849129365
1 ^3B2 -459.7389608282
2 ^3B2 -459.5564996758
3 ^3B2 -459.3108726627
1 ^1A2 -459.2750107808
2 ^1A2 -459.2734437577
3 ^1A2 -459.2025839166
1 ^3A2 -459.3098836285
2 ^3A2 -459.2740083456
3 ^3A2 -459.2404983128
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 118.840 49.765
Date and time (Linux) : Thu Jan 16 08:26:18 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 59 seconds
Total wall time used in DALTON: 49.89 seconds
Date and time (Linux) : Thu Jan 16 08:26:18 2020
Host name : nazare094.cluster
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