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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) : Wed Oct 9 14:40:42 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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
2 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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 1.15735304 Isotope 1
6 : 0.00000000 0.00000000 -1.54264696 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.996319 0.000000 1.000000 0.000000
IC 13.996319 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36107.99 MHz ( 1.204433 cm-1)
@ Nuclear repulsion energy : 17.777777777778 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
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 0.00294257 0.00747927 0.02494815
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 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: 6 2 2 0
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
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
-0.221644
Huckel EWMO eigenvalues for symmetry : 2
-0.669854 -0.353246
Huckel EWMO eigenvalues for symmetry : 3
-0.669854 -0.353246
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:42 2019
Host name : nazare062.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -112.418547489 1.73D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003223
@ MULPOP C 0.63; O -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.545373000 1.07D+00 -1.27D-01 5 1 1 0
Virial theorem: -V/T = 2.016645
@ MULPOP C -0.04; O 0.04;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.601507296 2.09D-01 -5.61D-02 5 1 1 0
Virial theorem: -V/T = 2.007137
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.604298126 6.91D-02 -2.79D-03 5 1 1 0
Virial theorem: -V/T = 2.008951
@ MULPOP C 0.35; O -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.604957784 2.62D-02 -6.60D-04 5 1 1 0
Virial theorem: -V/T = 2.008972
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.605143484 1.33D-02 -1.86D-04 5 1 1 0
Virial theorem: -V/T = 2.008913
@ MULPOP C 0.35; O -0.35;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.605177909 1.08D-03 -3.44D-05 5 1 1 0
Virial theorem: -V/T = 2.008931
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 8 -112.605178154 1.41D-04 -2.46D-07 5 1 1 0
Virial theorem: -V/T = 2.008931
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 9 -112.605178158 1.14D-05 -3.42D-09 5 1 1 0
Virial theorem: -V/T = 2.008930
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 10 -112.605178158 1.72D-06 -1.32D-11 5 1 1 0
Virial theorem: -V/T = 2.008930
@ MULPOP C 0.35; O -0.35;
-----------------------------------------------------------------------------
@ 11 -112.605178158 2.92D-07 -3.13D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.605178157726 2.92D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66122165 -11.47552936 -1.34484910 -0.78925462 -0.55163754
0.31693866 0.61072051 0.66168338 1.13930395 1.32808297
1.79810565 1.88108435 2.57279246 2.93769174 3.55022442
5.87247915
2 B1 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425
3.17611628
3 B2 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425
3.17611628
4 A2 1.32808297 2.93769174
E(LUMO) : 0.04999134 au (symmetry 2)
- E(HOMO) : -0.52905884 au (symmetry 3)
------------------------------------------
gap : 0.57905018 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.605178157726
@ Nuclear repulsion: 17.777777777778
@ Electronic energy: -130.382955935504
@ Final gradient norm: 0.000000292343
Date and time (Linux) : Wed Oct 9 14:40:42 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 0.9999 -0.0036 0.0201 -0.0018 -0.0392 0.5998
2 C :s 0.0003 0.0006 0.3307 0.8914 0.4125 0.1756 2.5525
3 C :s 0.0010 0.0027 -0.1079 -0.1623 0.1742 0.8879 -3.5596
4 C :pz 0.0004 0.0029 0.2026 0.0310 -0.6957 0.4172 -0.4609
5 C :pz 0.0005 -0.0014 -0.0732 -0.0552 0.1421 1.1210 0.3412
6 C :dxx -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657
7 C :dyy -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657
8 C :dzz -0.0001 -0.0002 0.0217 0.0116 -0.0305 -0.0085 0.1862
9 O :s 1.0004 0.0001 -0.0040 -0.0025 -0.0016 0.0463 0.0202
10 O :s 0.0026 0.0009 0.8707 -0.4205 0.0854 -0.2401 0.1558
11 O :s -0.0014 -0.0015 -0.0415 -0.0796 0.0645 -1.0663 0.1386
12 O :pz -0.0018 -0.0004 -0.1216 -0.4639 0.5825 0.4385 0.0791
13 O :pz 0.0018 0.0011 0.0209 0.0295 0.0033 0.5262 -0.1143
14 O :dxx -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015
15 O :dyy -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015
16 O :dzz -0.0006 -0.0002 0.0068 0.0126 -0.0108 0.0093 0.0076
Orbital 8 9 10 11 12 13 14
1 C :s -0.2108 -0.1087 0.0000 0.0443 0.1516 0.2154 0.0000
2 C :s -1.0110 -0.3657 0.0000 0.4148 0.2772 2.7258 0.0000
3 C :s 1.3531 -0.1424 -0.0000 -1.3727 -1.6196 0.0576 -0.0000
4 C :pz -1.4469 -0.4456 0.0000 -0.4657 -0.2367 -0.0758 0.0000
5 C :pz 1.8520 -0.0081 -0.0000 -0.6728 -0.9138 0.0538 -0.0000
6 C :dxx -0.0653 0.0852 0.4980 -0.1156 0.4334 -0.7237 -0.0517
7 C :dyy -0.0653 0.0852 -0.4980 -0.1156 0.4334 -0.7237 0.0517
8 C :dzz 0.0555 -0.3060 -0.0000 -0.0788 -0.5986 -0.8600 -0.0000
9 O :s 0.0576 0.1147 0.0000 -0.7210 -0.2966 0.1049 0.0000
10 O :s 0.2555 0.6665 0.0000 -2.8496 -0.9853 0.4879 0.0000
11 O :s -0.8837 -0.3143 -0.0000 4.7271 2.6901 -0.5452 -0.0000
12 O :pz -0.5288 1.0078 -0.0000 0.6020 -0.7671 -0.3490 -0.0000
13 O :pz 0.3209 -1.8189 0.0000 -1.5210 -0.0750 0.1348 0.0000
14 O :dxx 0.0314 0.0471 0.0266 -0.1201 -0.0348 0.0249 0.4999
15 O :dyy 0.0314 0.0471 -0.0266 -0.1201 -0.0348 0.0249 -0.4999
16 O :dzz -0.0331 0.0333 -0.0000 -0.2256 -0.0898 0.0127 -0.0000
Orbital 15
1 C :s 0.0553
2 C :s 0.0706
3 C :s 0.3156
4 C :pz 0.8952
5 C :pz 0.1046
6 C :dxx 0.0115
7 C :dyy 0.0115
8 C :dzz 0.5139
9 O :s 0.2936
10 O :s 1.0897
11 O :s -2.1669
12 O :pz 0.0510
13 O :pz 0.8770
14 O :dxx 0.3337
15 O :dyy 0.3337
16 O :dzz -0.6450
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025
2 C :px -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039
3 C :dxz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213
4 O :px -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966
5 O :px -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909
6 O :dxz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025
2 C :py -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039
3 C :dyz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213
4 O :py -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966
5 O :py -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909
6 O :dyz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9959 -0.1035
2 O :dxy -0.0533 0.9998
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:42 2019
Host name : nazare062.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 -20.6612
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4755
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.9518330541204705
Iter. 1: Coupled cluster CC2 energy : -112.9471324126594993
Iter. 2: Coupled cluster CC2 energy : -112.9702746934017625
Iter. 3: Coupled cluster CC2 energy : -112.9871618239160966
Iter. 4: Coupled cluster CC2 energy : -112.9861537403989900
Iter. 5: Coupled cluster CC2 energy : -112.9859884433018351
Iter. 6: Coupled cluster CC2 energy : -112.9861777267520750
Iter. 7: Coupled cluster CC2 energy : -112.9861552331001207
Iter. 8: Coupled cluster CC2 energy : -112.9861465586558609
Iter. 9: Coupled cluster CC2 energy : -112.9861471952235519
Iter. 10: Coupled cluster CC2 energy : -112.9861482831202864
Iter. 11: Coupled cluster CC2 energy : -112.9861485158197212
Iter. 12: Coupled cluster CC2 energy : -112.9861487915506046
Iter. 13: Coupled cluster CC2 energy : -112.9861488423550071
Iter. 14: Coupled cluster CC2 energy : -112.9861488700432517
Iter. 15: Coupled cluster CC2 energy : -112.9861488735051296
CC2 energy converged to within 0.10D-07 is -112.986148873505
Final 2-norm of the CC vector function: 2.93610002D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total MP2 energy: -112.9518330541
Total CC2 energy: -112.9861488735
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2447242797 6.6592864017
2 0.3151989785 8.5770005075
3 0.5520470926 15.0219655392
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.741424593759362
@@ 1 2 -112.670949894969993
@@ 1 3 -112.434101780886365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3863 %
Double Excitation Contribution : 5.6137 %
||T1||/||T2|| : 4.1004
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 | 34 | | 0.681116 |
| 3 3 | 1 1 | 39 | | -0.681116 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115106 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9975 %
Double Excitation Contribution : 10.0025 %
||T1||/||T2|| : 2.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.285525 |
| 2 2 | 1 1 | 34 | | 0.619810 |
| 3 3 | 1 1 | 39 | | 0.619810 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119484 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.198215 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.119484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.189734
Printed all double excitations greater than 0.063253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2101 %
Double Excitation Contribution : 6.7899 %
||T1||/||T2|| : 3.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.912970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.062995 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | 0.053507 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.108361 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.108361 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.084354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052115
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1766358025 4.8065046865
2 0.2069092369 5.6302867408
3 0.4385335697 11.9331054544
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809513071024725
@@ 1 2 -112.779239636644974
@@ 1 3 -112.547615303792540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4830 %
Double Excitation Contribution (+/-): 0.9798 % / 0.5373 %
||T1||/||T2|| : 8.0572
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 | 34 | | 0.692976 |
| 3 3 | 1 1 | 39 | | 0.692976 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.3217 % / 1.4795 %
||T1||/||T2|| : 7.3837
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 | 34 | | -0.693853 |
| 3 3 | 1 1 | 39 | | 0.693853 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.091725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5762 %
Double Excitation Contribution (+/-): 0.4630 % / 0.9608 %
||T1||/||T2|| : 8.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.953326 |
| 1 1 | 3 3 | 25 | | -0.254934 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.036774 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046297 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.036774 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380212068 6.4768865096
2 0.4551136978 12.3842736891
3 0.5142992242 13.9947937888
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.748127666658121
@@ 2 2 -112.531035175739632
@@ 2 3 -112.471849649299031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2358 %
Double Excitation Contribution : 5.7642 %
||T1||/||T2|| : 4.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071203 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106433 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.050347 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.126940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5738 %
Double Excitation Contribution : 11.4262 %
||T1||/||T2|| : 2.7842
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 | 16 | | -0.278081 |
| 2 1 | 1 2 | 6 | | 0.879598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.073824 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079159 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.201354 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.160462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188227
Printed all double excitations greater than 0.067605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5676 %
Double Excitation Contribution : 5.4324 %
||T1||/||T2|| : 4.1723
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 | 16 | | 0.931614 |
| 1 2 | 3 1 | 18 | | -0.200432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124106 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.103702 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.053367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046615
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812702496 4.9326144070
2 0.3646062677 9.9214412347
3 0.4708350411 12.8120732030
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.804878623931572
@@ 2 2 -112.621542605841995
@@ 2 3 -112.515313832399315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7740 %
Double Excitation Contribution (+/-): 0.3637 % / 0.8623 %
||T1||/||T2|| : 8.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036150 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047087 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2237 %
Double Excitation Contribution (+/-): 0.7377 % / 2.0386 %
||T1||/||T2|| : 5.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.958194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036791 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.059580 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.057812 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.3675 % / 1.1135 %
||T1||/||T2|| : 8.1560
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 | 16 | | 0.954236 |
| 1 2 | 3 1 | 18 | | -0.239378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.056108 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.042855 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024339
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380212068 6.4768865096
2 0.4551136978 12.3842736891
3 0.5142992242 13.9947937888
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.748127666658121
@@ 3 2 -112.531035175739632
@@ 3 3 -112.471849649299031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2358 %
Double Excitation Contribution : 5.7642 %
||T1||/||T2|| : 4.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071203 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.126940 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.050347 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5738 %
Double Excitation Contribution : 11.4262 %
||T1||/||T2|| : 2.7842
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 | 18 | | -0.278081 |
| 3 1 | 1 2 | 6 | | 0.879598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.073824 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079159 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.160462 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.201354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188227
Printed all double excitations greater than 0.067605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5676 %
Double Excitation Contribution : 5.4324 %
||T1||/||T2|| : 4.1723
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 | 18 | | 0.931614 |
| 1 3 | 3 1 | 20 | | -0.200432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.103702 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124106 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.053367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046615
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812702496 4.9326144070
2 0.3646062677 9.9214412347
3 0.4708350411 12.8120732030
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.804878623931572
@@ 3 2 -112.621542605841995
@@ 3 3 -112.515313832399315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7740 %
Double Excitation Contribution (+/-): 0.3637 % / 0.8623 %
||T1||/||T2|| : 8.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035747 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047087 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2237 %
Double Excitation Contribution (+/-): 0.7377 % / 2.0386 %
||T1||/||T2|| : 5.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.958194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036791 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075590 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.059580 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.057812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5190 %
Double Excitation Contribution (+/-): 0.3675 % / 1.1135 %
||T1||/||T2|| : 8.1560
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 | 18 | | 0.954236 |
| 1 3 | 3 1 | 20 | | -0.239378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049690 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.056108 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.042855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024339
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326365871 6.3303635532
2 0.2447262033 6.6593387444
3 0.7950002488 21.6330572170
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.753512286392123
@@ 4 2 -112.741422670198574
@@ 4 3 -112.191148624708163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1228 %
Double Excitation Contribution : 6.8772 %
||T1||/||T2|| : 3.6798
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 | 12 | | 0.676340 |
| 3 2 | 1 1 | 7 | | -0.676323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102435 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102435 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102437 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193000
Printed all double excitations greater than 0.052449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7529 %
Double Excitation Contribution : 8.2471 %
||T1||/||T2|| : 3.3355
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 | 12 | | 0.671534 |
| 3 2 | 1 1 | 7 | | 0.671560 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117527 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.109452 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.109447 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.191575
Printed all double excitations greater than 0.057436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4744 %
Double Excitation Contribution : 12.5256 %
||T1||/||T2|| : 2.6427
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 | 13 | | 0.651179 |
| 3 2 | 2 1 | 8 | | 0.651257 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.141737 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.142843 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.141726 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.142832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.187055
Printed all double excitations greater than 0.070783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2069067622 5.6302194018
2 0.2291319477 6.2349974647
3 0.7962205531 21.6662633857
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.779242111307383
@@ 4 2 -112.757016925765384
@@ 4 3 -112.189928320426901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.3217 % / 1.4795 %
||T1||/||T2|| : 7.3836
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 | 12 | | 0.693843 |
| 3 2 | 1 1 | 7 | | 0.693864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047918 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043808 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043797 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7657 %
Double Excitation Contribution (+/-): 0.3525 % / 1.8818 %
||T1||/||T2|| : 6.6149
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 | 12 | | 0.693005 |
| 3 2 | 1 1 | 7 | | -0.693005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.056377 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.048081 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048080 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9884 %
Double Excitation Contribution (+/-): 0.9639 % / 3.0477 %
||T1||/||T2|| : 4.8916
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 | 13 | | 0.683200 |
| 3 2 | 2 1 | 8 | | 0.683038 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.070502 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.049935 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.071069 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.049949 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.070521 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.071088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040058
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9861488735051296
Iter. 1: Coupled cluster CCSD energy : -112.9115597678363940
Iter. 2: Coupled cluster CCSD energy : -112.9363051777721410
Iter. 3: Coupled cluster CCSD energy : -112.9440264761859396
Iter. 4: Coupled cluster CCSD energy : -112.9444122300750450
Iter. 5: Coupled cluster CCSD energy : -112.9441498003691891
Iter. 6: Coupled cluster CCSD energy : -112.9439093956530229
Iter. 7: Coupled cluster CCSD energy : -112.9438209171034799
Iter. 8: Coupled cluster CCSD energy : -112.9438098140372375
Iter. 9: Coupled cluster CCSD energy : -112.9438043683263260
Iter. 10: Coupled cluster CCSD energy : -112.9438063998721020
Iter. 11: Coupled cluster CCSD energy : -112.9438051418689781
Iter. 12: Coupled cluster CCSD energy : -112.9438050043199127
Iter. 13: Coupled cluster CCSD energy : -112.9438049847668140
Iter. 14: Coupled cluster CCSD energy : -112.9438049732737284
Iter. 15: Coupled cluster CCSD energy : -112.9438049594526063
Iter. 16: Coupled cluster CCSD energy : -112.9438049625724290
CCSD energy converged to within 0.10D-07 is -112.943804962572
Final 2-norm of the CC vector function: 2.72641002D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9861488735
Total CCSD energy: -112.9438049626
+--------------------------------------------+
! 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: 1937
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 0.2022177986 5.5026262108
2 0.3386609306 9.2154326986
3 0.5646717290 15.3654993698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.741587164009061
@@ 1 2 -112.605144032003381
@@ 1 3 -112.379133233592299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3944 %
Double Excitation Contribution : 7.6056 %
||T1||/||T2|| : 3.4854
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 | 34 | | 0.673876 |
| 3 3 | 1 1 | 39 | | -0.673876 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143568 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.143568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4210 %
Double Excitation Contribution : 8.5790 %
||T1||/||T2|| : 3.2644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.379689 |
| 1 1 | 3 3 | 25 | | -0.192331 |
| 2 2 | 1 1 | 34 | | 0.594436 |
| 3 3 | 1 1 | 39 | | 0.594436 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127480 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.123575 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127480 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.089860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191229
Printed all double excitations greater than 0.058580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5909 %
Double Excitation Contribution : 24.4091 %
||T1||/||T2|| : 1.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.776299 |
| 2 2 | 1 1 | 34 | | -0.213330 |
| 3 3 | 1 1 | 39 | | -0.213330 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.228160 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.228160 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.119455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9011
Printed all single excitations greater than 0.173886
Printed all double excitations greater than 0.098811
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.1429223564 3.8891151534
2 0.1742584902 4.7418147287
3 0.4279364843 11.6447440906
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.800882606128766
@@ 1 2 -112.769546472371673
@@ 1 3 -112.515868478316165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6485 %
Double Excitation Contribution (+/-): 0.7294 % / 0.6222 %
||T1||/||T2|| : 8.5434
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 | 34 | | 0.693408 |
| 3 3 | 1 1 | 39 | | 0.693408 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1820 %
Double Excitation Contribution (+/-): 0.1998 % / 1.6182 %
||T1||/||T2|| : 7.3489
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 | 34 | | -0.693934 |
| 3 3 | 1 1 | 39 | | 0.693934 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.095092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3112 %
Double Excitation Contribution (+/-): 0.2569 % / 1.4319 %
||T1||/||T2|| : 7.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.943786 |
| 1 1 | 3 3 | 25 | | -0.286093 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.045147 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.045147 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.033812 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.033812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2256018645 6.1389390123
2 0.4199473158 11.4273477587
3 0.4796351986 13.0515376700
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.718203098113520
@@ 2 2 -112.523857646753655
@@ 2 3 -112.464169763962374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2578 %
Double Excitation Contribution : 5.7422 %
||T1||/||T2|| : 4.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.955088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.075722 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078695 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.049696 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115511 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194173
Printed all double excitations greater than 0.047926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8471 %
Double Excitation Contribution : 37.1529 %
||T1||/||T2|| : 1.3006
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 | 16 | | -0.277265 |
| 2 1 | 1 2 | 6 | | 0.728673 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150610 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.431201 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182585 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.260213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.158552
Printed all double excitations greater than 0.121906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1285 %
Double Excitation Contribution : 12.8715 %
||T1||/||T2|| : 2.6018
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 | 16 | | 0.884441 |
| 1 2 | 3 1 | 18 | | -0.231027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.150843 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.089214 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.087546 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082585 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.130121 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.099693 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.135082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.186685
Printed all double excitations greater than 0.071754
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1655782087 4.5056122528
2 0.3513451425 9.5605876629
3 0.4301464360 11.7048799364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.778226753907262
@@ 2 2 -112.592459820072634
@@ 2 3 -112.513658526578254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2210 % / 1.1056 %
||T1||/||T2|| : 8.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027411 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044855 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.034842 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.026446 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.029004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2861 %
Double Excitation Contribution (+/-): 0.4467 % / 4.2672 %
||T1||/||T2|| : 4.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.942861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.049581 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049991 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053678 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.113094 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.062235 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.108967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2348 %
Double Excitation Contribution (+/-): 0.6635 % / 5.1017 %
||T1||/||T2|| : 4.0430
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 | 16 | | 0.927143 |
| 1 2 | 3 1 | 18 | | -0.266697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.075597 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.048877 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.073814 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.106789 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.059856 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.056040 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.111641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048022
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2256018645 6.1389390123
2 0.4199473158 11.4273477587
3 0.4796351986 13.0515376700
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.718203098113520
@@ 3 2 -112.523857646753669
@@ 3 3 -112.464169763962360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2578 %
Double Excitation Contribution : 5.7422 %
||T1||/||T2|| : 4.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.955088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.075722 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115511 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.049696 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078695 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194173
Printed all double excitations greater than 0.047926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8471 %
Double Excitation Contribution : 37.1529 %
||T1||/||T2|| : 1.3006
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 | 18 | | -0.277265 |
| 3 1 | 1 2 | 6 | | 0.728673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150610 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182585 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.431201 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.260213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.158552
Printed all double excitations greater than 0.121906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1285 %
Double Excitation Contribution : 12.8715 %
||T1||/||T2|| : 2.6018
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 | 18 | | 0.884441 |
| 1 3 | 3 1 | 20 | | -0.231027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.089214 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.150843 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082585 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.087546 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.135082 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.099693 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.130121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.186685
Printed all double excitations greater than 0.071754
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1655782087 4.5056122528
2 0.3513451425 9.5605876629
3 0.4301464360 11.7048799364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.778226753907262
@@ 3 2 -112.592459820072634
@@ 3 3 -112.513658526578240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2210 % / 1.1056 %
||T1||/||T2|| : 8.6243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973086 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044855 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.034842 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.029004 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027411 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.026446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2861 %
Double Excitation Contribution (+/-): 0.4467 % / 4.2672 %
||T1||/||T2|| : 4.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.942861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049991 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.049581 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.113094 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053678 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.108967 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.062235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2348 %
Double Excitation Contribution (+/-): 0.6635 % / 5.1017 %
||T1||/||T2|| : 4.0430
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 | 18 | | 0.927143 |
| 1 3 | 3 1 | 20 | | -0.266697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.073814 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.048877 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.075597 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.106789 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.059856 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.111641 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.056040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048022
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.1988646061 5.4113812027
2 0.2022159572 5.5025761043
3 0.5564331506 15.1413162470
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.744940356460546
@@ 4 2 -112.741589005388406
@@ 4 3 -112.387371812015417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6375 %
Double Excitation Contribution : 8.3625 %
||T1||/||T2|| : 3.3103
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 | 12 | | 0.671005 |
| 3 2 | 1 1 | 7 | | -0.671005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.119450 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.119450 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119450 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5442 %
Double Excitation Contribution : 11.4558 %
||T1||/||T2|| : 2.7801
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 | 12 | | 0.659686 |
| 3 2 | 1 1 | 7 | | 0.659686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.146746 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.134348 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134348 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188196
Printed all double excitations greater than 0.067693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7341 %
Double Excitation Contribution : 99.2659 %
||T1||/||T2|| : 0.0860
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 | 12 | | 0.023349 |
| 3 2 | 1 1 | 7 | | 0.023349 |
| 4 1 | 1 3 | 5 | | -0.077507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.214179 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.943290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.017136
Printed all double excitations greater than 0.199265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.1742623595 4.7419200168
2 0.1907964252 5.1918348318
3 0.5089858948 13.8502107411
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.769542603103773
@@ 4 2 -112.753008537381035
@@ 4 3 -112.434819067764437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1822 %
Double Excitation Contribution (+/-): 0.1998 % / 1.6180 %
||T1||/||T2|| : 7.3493
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 | 12 | | 0.693934 |
| 3 2 | 1 1 | 7 | | 0.693934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.053431 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.041650 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041650 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3961 %
Double Excitation Contribution (+/-): 0.1957 % / 2.4083 %
||T1||/||T2|| : 6.1158
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 | 12 | | 0.691842 |
| 3 2 | 1 1 | 7 | | -0.691842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.068024 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.049342 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049342 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5850 %
Double Excitation Contribution (+/-): 7.2281 % / 92.1869 %
||T1||/||T2|| : 0.0767
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 | 12 | | 0.053503 |
| 3 2 | 1 1 | 7 | | -0.053503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.217184 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253966 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.902147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.015298
Printed all double excitations greater than 0.199414
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9438049625724290
Iter. 1: Coupled cluster CC3 energy : -112.9797751018617760
Iter. 2: Coupled cluster CC3 energy : -112.9739644656239932
Iter. 3: Coupled cluster CC3 energy : -112.9759373365565693
Iter. 4: Coupled cluster CC3 energy : -112.9766108190083287
Iter. 5: Coupled cluster CC3 energy : -112.9765892825019904
Iter. 6: Coupled cluster CC3 energy : -112.9766429162645238
Iter. 7: Coupled cluster CC3 energy : -112.9766422593519337
Iter. 8: Coupled cluster CC3 energy : -112.9766443952159420
Iter. 9: Coupled cluster CC3 energy : -112.9766442209214148
Iter. 10: Coupled cluster CC3 energy : -112.9766443038349735
Iter. 11: Coupled cluster CC3 energy : -112.9766443207847999
Iter. 12: Coupled cluster CC3 energy : -112.9766443855312446
Iter. 13: Coupled cluster CC3 energy : -112.9766443886035461
CC3 energy converged to within 0.10D-07 is -112.976644388604
Final 2-norm of the CC vector function: 8.62911591D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9438049626
Total CC3 energy: -112.9766443886
+--------------------------------------------+
! 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: 1937
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= 0.564672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2118882707 5.7657731438
2 0.3395805479 9.2404567598
3 0.4951732694 13.4743500839
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.764756117895359
@@ 1 2 -112.637063840677897
@@ 1 3 -112.481471119213055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0911 %
Double Excitation Contribution : 10.9089 %
||T1||/||T2|| : 2.8578
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 | 34 | | 0.661780 |
| 3 3 | 1 1 | 39 | | -0.661780 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.181229 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.181229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.188776
Printed all double excitations greater than 0.066057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9999 %
Double Excitation Contribution : 20.0001 %
||T1||/||T2|| : 2.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.387859 |
| 1 1 | 3 3 | 25 | | -0.188493 |
| 2 2 | 1 1 | 34 | | 0.541516 |
| 3 3 | 1 1 | 39 | | 0.541516 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.201145 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.233925 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.201145 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.143353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.178885
Printed all double excitations greater than 0.089443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8313 %
Double Excitation Contribution : 77.1687 %
||T1||/||T2|| : 0.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.450609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.242497 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.242497 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.186356 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.186356 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.699908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.095564
Printed all double excitations greater than 0.175691
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= 0.495173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212362 5.778662
2 0.338284 9.205164
3 0.500407 13.616758
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= 0.500407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212324 5.777643
2 0.338361 9.207270
3 0.500041 13.606809
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= 0.500041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212325 5.777663
2 0.338362 9.207287
3 0.500059 13.607290
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.476585658140863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3616 %
Double Excitation Contribution : 10.6384 %
||T1||/||T2|| : 2.8983
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 | 34 | | 0.662813 |
| 3 3 | 1 1 | 39 | | -0.662813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.178113 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.178113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.189063
Printed all double excitations greater than 0.065233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4941 %
Double Excitation Contribution : 18.5059 %
||T1||/||T2|| : 2.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.384286 |
| 1 1 | 3 3 | 25 | | -0.188202 |
| 2 2 | 1 1 | 34 | | 0.549888 |
| 3 3 | 1 1 | 39 | | 0.549888 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.193546 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.217412 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.193546 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.143047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.180548
Printed all double excitations greater than 0.086037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6394 %
Double Excitation Contribution : 77.3606 %
||T1||/||T2|| : 0.5410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.453789 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.250139 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.250139 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.233700 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.233700 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.667847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.095162
Printed all double excitations greater than 0.175910
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= 0.338362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213302 5.804244
2 0.336827 9.165527
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= 0.336827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213305 5.804312
2 0.336821 9.165365
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.639823424891702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9023 %
Double Excitation Contribution : 10.0977 %
||T1||/||T2|| : 2.9838
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 | 34 | | 0.664872 |
| 3 3 | 1 1 | 39 | | -0.664872 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.171835 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.171835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189634
Printed all double excitations greater than 0.063554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9577 %
Double Excitation Contribution : 16.0423 %
||T1||/||T2|| : 2.2877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.378361 |
| 1 1 | 3 3 | 25 | | -0.187571 |
| 2 2 | 1 1 | 34 | | 0.563405 |
| 3 3 | 1 1 | 39 | | 0.563405 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.179811 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.189425 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.179811 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.140724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.183257
Printed all double excitations greater than 0.080106
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213969 5.822405
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213968 5.822379
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.762675899455076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2244 %
Double Excitation Contribution : 9.7756 %
||T1||/||T2|| : 3.0380
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 | 34 | | 0.666096 |
| 3 3 | 1 1 | 39 | | -0.666096 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.168043 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.168043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.427936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611142112 4.3841407028
2 0.1893116370 5.1514316890
3 0.4197111350 11.4209209508
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.815530177398628
@@ 1 2 -112.787332751632292
@@ 1 3 -112.556933253637013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9087 %
Double Excitation Contribution (+/-): 1.3920 % / 0.6992 %
||T1||/||T2|| : 6.8424
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 | 34 | | 0.690923 |
| 3 3 | 1 1 | 39 | | 0.690923 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.099235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1455 %
Double Excitation Contribution (+/-): 0.2098 % / 2.6447 %
||T1||/||T2|| : 5.8337
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 | 34 | | -0.690348 |
| 3 3 | 1 1 | 39 | | 0.690348 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.131971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6982 %
Double Excitation Contribution (+/-): 0.3134 % / 1.9884 %
||T1||/||T2|| : 6.5150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.943940 |
| 1 1 | 3 3 | 25 | | -0.268565 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052259 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052259 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.044128 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.044128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030343
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= 0.419711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161077 4.383119
2 0.189312 5.151447
3 0.419786 11.422960
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.556858303838339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9182 %
Double Excitation Contribution (+/-): 1.3828 % / 0.6990 %
||T1||/||T2|| : 6.8582
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 | 34 | | 0.690957 |
| 3 3 | 1 1 | 39 | | 0.690957 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.098828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1573 %
Double Excitation Contribution (+/-): 0.2096 % / 2.6331 %
||T1||/||T2|| : 5.8462
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 | 34 | | -0.690392 |
| 3 3 | 1 1 | 39 | | 0.690392 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.131585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7003 %
Double Excitation Contribution (+/-): 0.3130 % / 1.9868 %
||T1||/||T2|| : 6.5179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.943956 |
| 1 1 | 3 3 | 25 | | -0.268576 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052220 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052220 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.044104 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.044104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030330
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= 0.189312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160311 4.362297
2 0.189400 5.153832
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.787244528895187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1227 %
Double Excitation Contribution (+/-): 1.1820 % / 0.6953 %
||T1||/||T2|| : 7.2297
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 | 34 | | 0.691709 |
| 3 3 | 1 1 | 39 | | 0.691709 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.089249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4232 %
Double Excitation Contribution (+/-): 0.2084 % / 2.3684 %
||T1||/||T2|| : 6.1488
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 | 34 | | -0.691387 |
| 3 3 | 1 1 | 39 | | 0.691387 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.122314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032105
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160231 4.360116
Converged root to diff. 0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.816413079302365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1414 %
Double Excitation Contribution (+/-): 1.1634 % / 0.6952 %
||T1||/||T2|| : 7.2666
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 | 34 | | 0.691776 |
| 3 3 | 1 1 | 39 | | 0.691776 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.088308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027266
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.479635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261007880 6.1525154122
2 0.3803350966 10.3494444415
3 0.4723331057 12.8528376142
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.750543600611891
@@ 2 2 -112.596309292026916
@@ 2 3 -112.504311282907935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8754 %
Double Excitation Contribution : 8.1246 %
||T1||/||T2|| : 3.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083965 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110126 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151503 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8625 %
Double Excitation Contribution : 61.1375 %
||T1||/||T2|| : 0.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.603224 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.569707 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.275559 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.124680
Printed all double excitations greater than 0.156381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1118 %
Double Excitation Contribution : 49.8882 %
||T1||/||T2|| : 1.0022
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 | 16 | | 0.664544 |
| 1 2 | 3 1 | 18 | | -0.166112 |
| 2 1 | 1 2 | 6 | | -0.168627 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.498425 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.194815 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.345443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.141579
Printed all double excitations greater than 0.141263
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= 0.472333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226150 6.153865
2 0.380586 10.356272
3 0.472492 12.857150
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= 0.472492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226149 6.153832
2 0.380580 10.356103
3 0.472489 12.857068
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.504155828833561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8965 %
Double Excitation Contribution : 8.1035 %
||T1||/||T2|| : 3.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083932 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109882 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151261 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9438 %
Double Excitation Contribution : 61.0562 %
||T1||/||T2|| : 0.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.603781 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.569164 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.274929 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.124810
Printed all double excitations greater than 0.156277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5284 %
Double Excitation Contribution : 49.4716 %
||T1||/||T2|| : 1.0106
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 | 16 | | 0.668036 |
| 1 2 | 3 1 | 18 | | -0.167056 |
| 2 1 | 1 2 | 6 | | -0.166259 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.495781 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.194502 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.343328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.142167
Printed all double excitations greater than 0.140672
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= 0.380580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226761 6.170490
2 0.383500 10.435561
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= 0.383500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226742 6.169971
2 0.383412 10.433171
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.593232415179912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1250 %
Double Excitation Contribution : 7.8750 %
||T1||/||T2|| : 3.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083625 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107142 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.148510 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.065136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8198 %
Double Excitation Contribution : 60.1802 %
||T1||/||T2|| : 0.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.609635 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.563454 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.267314 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.126206
Printed all double excitations greater than 0.155152
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227739 6.197094
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227733 6.196931
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.748911339973503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4414 %
Double Excitation Contribution : 7.5586 %
||T1||/||T2|| : 3.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.948871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083119 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103290 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.144555 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192293
Printed all double excitations greater than 0.054986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.430146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646141727 4.4793795001
2 0.3352274704 9.1220034955
3 0.3885805940 10.5738158391
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.812030215891198
@@ 2 2 -112.641416918177995
@@ 2 3 -112.588063794632660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0116 %
Double Excitation Contribution (+/-): 0.3410 % / 1.6474 %
||T1||/||T2|| : 7.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.965976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039899 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060964 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042089 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036821 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0877 %
Double Excitation Contribution (+/-): 2.3219 % / 13.5904 %
||T1||/||T2|| : 2.2988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870148 |
| 2 1 | 1 3 | 11 | | -0.233032 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.090576 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.140633 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.208749 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.100624 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.238765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.183399
Printed all double excitations greater than 0.079780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5068 %
Double Excitation Contribution (+/-): 9.2207 % / 50.2725 %
||T1||/||T2|| : 0.8251
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 | 16 | | -0.230055 |
| 2 1 | 1 2 | 6 | | -0.571646 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.454667 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.269650 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.158569 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.461602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127290
Printed all double excitations greater than 0.154264
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= 0.388581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165001 4.489905
2 0.336088 9.145432
3 0.389960 10.611350
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= 0.389960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164990 4.489608
2 0.336064 9.144780
3 0.389920 10.610263
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.586724379884913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0313 %
Double Excitation Contribution (+/-): 0.3375 % / 1.6312 %
||T1||/||T2|| : 7.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039504 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060529 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041720 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036637 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5043 %
Double Excitation Contribution (+/-): 2.2132 % / 13.2826 %
||T1||/||T2|| : 2.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.873639 |
| 2 1 | 1 3 | 11 | | -0.228094 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.089200 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.137022 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.205396 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.100317 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.236077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.183852
Printed all double excitations greater than 0.078729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3531 %
Double Excitation Contribution (+/-): 9.3191 % / 50.3278 %
||T1||/||T2|| : 0.8225
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 | 16 | | -0.237444 |
| 2 1 | 1 2 | 6 | | -0.566971 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.452616 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.271190 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.161231 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.463832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127048
Printed all double excitations greater than 0.154463
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= 0.336064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165469 4.502648
2 0.337107 9.173159
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= 0.337107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165463 4.502484
2 0.337092 9.172726
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.639552886957702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0547 %
Double Excitation Contribution (+/-): 0.3334 % / 1.6118 %
||T1||/||T2|| : 7.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039028 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.059984 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041300 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036408 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9952 %
Double Excitation Contribution (+/-): 2.0872 % / 12.9176 %
||T1||/||T2|| : 2.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.877677 |
| 2 1 | 1 3 | 11 | | -0.222284 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.087575 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.132719 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.201490 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.099886 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.232762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184386
Printed all double excitations greater than 0.077472
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166842 4.539999
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166835 4.539823
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.809808967138906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1228 %
Double Excitation Contribution (+/-): 0.3222 % / 1.5550 %
||T1||/||T2|| : 7.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.967396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037727 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.058471 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.039994 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.035687 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027402
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.479635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261007880 6.1525154122
2 0.3803350966 10.3494444415
3 0.4723331057 12.8528376142
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.750543600611891
@@ 3 2 -112.596309292026930
@@ 3 3 -112.504311282907935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8754 %
Double Excitation Contribution : 8.1246 %
||T1||/||T2|| : 3.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083965 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151503 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.110126 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191703
Printed all double excitations greater than 0.057007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8625 %
Double Excitation Contribution : 61.1375 %
||T1||/||T2|| : 0.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.603224 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.275559 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.569707 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.124680
Printed all double excitations greater than 0.156381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1118 %
Double Excitation Contribution : 49.8882 %
||T1||/||T2|| : 1.0022
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 | 18 | | 0.664544 |
| 1 3 | 3 1 | 20 | | -0.166112 |
| 3 1 | 1 2 | 6 | | -0.168627 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.345443 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.194815 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.498425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.141579
Printed all double excitations greater than 0.141263
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= 0.472333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226150 6.153865
2 0.380586 10.356272
3 0.472492 12.857150
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= 0.472492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226149 6.153832
2 0.380580 10.356103
3 0.472489 12.857068
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.504155828833561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8965 %
Double Excitation Contribution : 8.1035 %
||T1||/||T2|| : 3.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083932 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151261 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109882 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.191725
Printed all double excitations greater than 0.056933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9438 %
Double Excitation Contribution : 61.0562 %
||T1||/||T2|| : 0.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.603781 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.274929 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.569164 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.124810
Printed all double excitations greater than 0.156277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5284 %
Double Excitation Contribution : 49.4716 %
||T1||/||T2|| : 1.0106
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 | 18 | | 0.668036 |
| 1 3 | 3 1 | 20 | | -0.167056 |
| 3 1 | 1 2 | 6 | | -0.166259 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.343328 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.194502 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.495781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.142167
Printed all double excitations greater than 0.140672
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= 0.380580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226761 6.170490
2 0.383500 10.435561
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= 0.383500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226742 6.169971
2 0.383412 10.433171
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.593232415179912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1250 %
Double Excitation Contribution : 7.8750 %
||T1||/||T2|| : 3.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083625 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.148510 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107142 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.065136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8198 %
Double Excitation Contribution : 60.1802 %
||T1||/||T2|| : 0.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.609635 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.267314 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.563454 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.126206
Printed all double excitations greater than 0.155152
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227739 6.197094
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227733 6.196931
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.748911339973503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4414 %
Double Excitation Contribution : 7.5586 %
||T1||/||T2|| : 3.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.948871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083119 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.144555 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103290 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192293
Printed all double excitations greater than 0.054986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.430146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646141727 4.4793795001
2 0.3352274704 9.1220034955
3 0.3885805940 10.5738158391
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.812030215891198
@@ 3 2 -112.641416918178010
@@ 3 3 -112.588063794632660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0116 %
Double Excitation Contribution (+/-): 0.3410 % / 1.6474 %
||T1||/||T2|| : 7.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.965976 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060964 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042089 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046861 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039899 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0877 %
Double Excitation Contribution (+/-): 2.3219 % / 13.5904 %
||T1||/||T2|| : 2.2988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870148 |
| 3 1 | 1 3 | 11 | | -0.233032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.090576 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.208749 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.140633 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.238765 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.100624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.183399
Printed all double excitations greater than 0.079780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5068 %
Double Excitation Contribution (+/-): 9.2207 % / 50.2725 %
||T1||/||T2|| : 0.8251
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 | 18 | | -0.230055 |
| 3 1 | 1 2 | 6 | | -0.571646 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.454667 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.269650 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.461602 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.158569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127290
Printed all double excitations greater than 0.154264
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= 0.388581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165001 4.489905
2 0.336088 9.145432
3 0.389960 10.611350
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= 0.389960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164990 4.489608
2 0.336064 9.144780
3 0.389920 10.610263
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.586724379884913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0313 %
Double Excitation Contribution (+/-): 0.3375 % / 1.6312 %
||T1||/||T2|| : 7.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966233 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060529 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041720 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046487 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039504 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5043 %
Double Excitation Contribution (+/-): 2.2132 % / 13.2826 %
||T1||/||T2|| : 2.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.873639 |
| 3 1 | 1 3 | 11 | | -0.228094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.089200 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.205396 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.137022 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.236077 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.100317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.183852
Printed all double excitations greater than 0.078729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3531 %
Double Excitation Contribution (+/-): 9.3191 % / 50.3278 %
||T1||/||T2|| : 0.8225
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 | 18 | | -0.237444 |
| 3 1 | 1 2 | 6 | | -0.566971 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.452616 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.271190 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.463832 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.161231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.127048
Printed all double excitations greater than 0.154463
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= 0.336064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165469 4.502648
2 0.337107 9.173159
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= 0.337107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165463 4.502484
2 0.337092 9.172726
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.639552886957716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0547 %
Double Excitation Contribution (+/-): 0.3334 % / 1.6118 %
||T1||/||T2|| : 7.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.059984 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041300 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046056 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039028 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9952 %
Double Excitation Contribution (+/-): 2.0872 % / 12.9176 %
||T1||/||T2|| : 2.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.877677 |
| 3 1 | 1 3 | 11 | | -0.222284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.087575 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.201490 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.132719 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.232762 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.099886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184386
Printed all double excitations greater than 0.077472
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166842 4.539999
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166835 4.539823
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.809808967138920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1228 %
Double Excitation Contribution (+/-): 0.3222 % / 1.5550 %
||T1||/||T2|| : 7.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.967396 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.058471 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.039994 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044675 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037727 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.035687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027402
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.556433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2094531157 5.6995092042
2 0.2119433913 5.7672730515
3 0.4770876097 12.9822142491
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.767191272944402
@@ 4 2 -112.764700997301489
@@ 4 3 -112.499556778912989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4953 %
Double Excitation Contribution : 13.5047 %
||T1||/||T2|| : 2.5308
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 | 12 | | 0.651922 |
| 3 2 | 1 1 | 7 | | -0.651922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.159988 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.159988 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.159988 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.186006
Printed all double excitations greater than 0.073498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4293 %
Double Excitation Contribution : 16.5707 %
||T1||/||T2|| : 2.2438
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 | 12 | | 0.640409 |
| 3 2 | 1 1 | 7 | | 0.640409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.181628 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.168214 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.168214 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.181628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.182679
Printed all double excitations greater than 0.081414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6727 %
Double Excitation Contribution : 99.3273 %
||T1||/||T2|| : 0.0823
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 | 12 | | 0.036535 |
| 3 2 | 1 1 | 7 | | 0.036535 |
| 4 1 | 1 2 | 3 | | 0.016992 |
| 4 1 | 1 3 | 5 | | -0.061093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.204155 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.949979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.016403
Printed all double excitations greater than 0.199326
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= 0.477088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209777 5.708326
2 0.212478 5.781834
3 0.480527 13.075796
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= 0.480527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209759 5.707834
2 0.212453 5.781138
3 0.480383 13.071896
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= 0.480383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209760 5.707863
2 0.212454 5.781173
3 0.480389 13.072059
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.496255044753724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9996 %
Double Excitation Contribution : 13.0004 %
||T1||/||T2|| : 2.5869
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 | 12 | | 0.653851 |
| 3 2 | 1 1 | 7 | | -0.653851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156291 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156291 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156291 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.186547
Printed all double excitations greater than 0.072112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9229 %
Double Excitation Contribution : 16.0771 %
||T1||/||T2|| : 2.2847
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 | 12 | | 0.642334 |
| 3 2 | 1 1 | 7 | | 0.642334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.178377 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.165006 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165006 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.178377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183219
Printed all double excitations greater than 0.080193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6663 %
Double Excitation Contribution : 99.3337 %
||T1||/||T2|| : 0.0819
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 | 12 | | 0.035575 |
| 3 2 | 1 1 | 7 | | 0.035575 |
| 4 1 | 1 2 | 3 | | 0.016978 |
| 4 1 | 1 3 | 5 | | -0.061714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.206064 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.950048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.016326
Printed all double excitations greater than 0.199333
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= 0.212454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210759 5.735040
2 0.213968 5.822363
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= 0.213968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210751 5.734829
2 0.213958 5.822106
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.762685929477684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2545 %
Double Excitation Contribution : 11.7455 %
||T1||/||T2|| : 2.7412
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 | 12 | | 0.658626 |
| 3 2 | 1 1 | 7 | | -0.658626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.146772 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.146772 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146772 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.187888
Printed all double excitations greater than 0.068543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1815 %
Double Excitation Contribution : 14.8185 %
||T1||/||T2|| : 2.3976
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 | 12 | | 0.647211 |
| 3 2 | 1 1 | 7 | | 0.647211 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.169863 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156635 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156635 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.169863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.184588
Printed all double excitations greater than 0.076990
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210768 5.735276
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.765876876948639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2545 %
Double Excitation Contribution : 11.7455 %
||T1||/||T2|| : 2.7412
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 | 12 | | 0.658626 |
| 3 2 | 1 1 | 7 | | -0.658626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.146772 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.146772 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146772 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.187888
Printed all double excitations greater than 0.068543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.508986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893531743 5.1525619762
2 0.2023333878 5.5057715545
3 0.4269864795 11.6188931465
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.787291214342090
@@ 4 2 -112.774311000781609
@@ 4 3 -112.549657909091835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0115 %
Double Excitation Contribution (+/-): 0.2100 % / 2.7785 %
||T1||/||T2|| : 5.6975
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 | 12 | | 0.689846 |
| 3 2 | 1 1 | 7 | | 0.689846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.076236 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060225 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060225 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.076236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0077 %
Double Excitation Contribution (+/-): 0.2182 % / 3.7741 %
||T1||/||T2|| : 4.9039
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 | 12 | | 0.686955 |
| 3 2 | 1 1 | 7 | | -0.686955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.089665 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066641 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066641 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.089665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0309 %
Double Excitation Contribution (+/-): 7.3342 % / 91.6350 %
||T1||/||T2|| : 0.1021
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 | 12 | | 0.071114 |
| 3 2 | 1 1 | 7 | | -0.071114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.214972 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.257993 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.020306
Printed all double excitations greater than 0.198966
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= 0.426986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189321 5.151685
2 0.202643 5.514210
3 0.430630 11.718046
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= 0.430630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189308 5.151329
2 0.202622 5.513622
3 0.430474 11.713806
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= 0.430474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189307 5.151297
2 0.202621 5.513596
3 0.430481 11.713988
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.546163254208835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1428 %
Double Excitation Contribution (+/-): 0.2099 % / 2.6472 %
||T1||/||T2|| : 5.8309
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 | 12 | | 0.690340 |
| 3 2 | 1 1 | 7 | | 0.690340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073959 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.058095 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058095 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.033806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1575 %
Double Excitation Contribution (+/-): 0.2171 % / 3.6254 %
||T1||/||T2|| : 5.0024
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 | 12 | | 0.687522 |
| 3 2 | 1 1 | 7 | | -0.687522 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.087512 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.064589 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064589 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.087512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0038 %
Double Excitation Contribution (+/-): 7.3613 % / 91.6349 %
||T1||/||T2|| : 0.1007
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 | 12 | | 0.070165 |
| 3 2 | 1 1 | 7 | | -0.070165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.216378 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.258448 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.904979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.020038
Printed all double excitations greater than 0.198994
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= 0.202621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189391 5.153592
2 0.203417 5.535271
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= 0.203417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189395 5.153705
2 0.203421 5.535366
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.773223421756029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4110 %
Double Excitation Contribution (+/-): 0.2084 % / 2.3805 %
||T1||/||T2|| : 6.1339
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 | 12 | | 0.691342 |
| 3 2 | 1 1 | 7 | | 0.691342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069139 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053612 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053612 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4699 %
Double Excitation Contribution (+/-): 0.2142 % / 3.3158 %
||T1||/||T2|| : 5.2276
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 | 12 | | 0.688694 |
| 3 2 | 1 1 | 7 | | -0.688694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.082848 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.060232 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060232 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.082848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189385 5.153436
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.787259106496649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4224 %
Double Excitation Contribution (+/-): 0.2085 % / 2.3691 %
||T1||/||T2|| : 6.1478
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 | 12 | | 0.691382 |
| 3 2 | 1 1 | 7 | | 0.691382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.068934 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053397 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053397 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032110
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6051781577
Total MP2 energy: -112.9518330541
Total CC2 energy: -112.9861488735
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2447243 | 6.65929 | 53710.771 | 94.39 |
| ^1A1 | 2 | 0.3151990 | 8.57700 | 69178.179 | 90.00 |
| ^1A1 | 3 | 0.5520471 | 15.02197 | 121160.331 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1766358 | 4.80650 | 38767.077 | 98.48 |
| ^3A1 | 2 | 0.2069092 | 5.63029 | 45411.328 | 98.20 |
| ^3A1 | 3 | 0.4385336 | 11.93311 | 96246.993 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2380212 | 6.47689 | 52239.616 | 94.24 |
| ^1B1 | 2 | 0.4551137 | 12.38427 | 99885.910 | 88.57 |
| ^1B1 | 3 | 0.5142992 | 13.99479 | 112875.632 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1812702 | 4.93261 | 39784.221 | 98.77 |
| ^3B1 | 2 | 0.3646063 | 9.92144 | 80021.825 | 97.22 |
| ^3B1 | 3 | 0.4708350 | 12.81207 | 103336.346 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2380212 | 6.47689 | 52239.616 | 94.24 |
| ^1B2 | 2 | 0.4551137 | 12.38427 | 99885.910 | 88.57 |
| ^1B2 | 3 | 0.5142992 | 13.99479 | 112875.632 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1812702 | 4.93261 | 39784.221 | 98.77 |
| ^3B2 | 2 | 0.3646063 | 9.92144 | 80021.825 | 97.22 |
| ^3B2 | 3 | 0.4708350 | 12.81207 | 103336.346 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2326366 | 6.33036 | 51057.829 | 93.12 |
| ^1A2 | 2 | 0.2447262 | 6.65934 | 53711.193 | 91.75 |
| ^1A2 | 3 | 0.7950002 | 21.63306 | 174482.385 | 87.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2069068 | 5.63022 | 45410.785 | 98.20 |
| ^3A2 | 2 | 0.2291319 | 6.23500 | 50288.649 | 97.77 |
| ^3A2 | 3 | 0.7962206 | 21.66626 | 174750.211 | 95.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7414245938
2 ^1A1 -112.6709498950
3 ^1A1 -112.4341017809
1 ^3A1 -112.8095130710
2 ^3A1 -112.7792396366
3 ^3A1 -112.5476153038
1 ^1B1 -112.7481276667
2 ^1B1 -112.5310351757
3 ^1B1 -112.4718496493
1 ^3B1 -112.8048786239
2 ^3B1 -112.6215426058
3 ^3B1 -112.5153138324
1 ^1B2 -112.7481276667
2 ^1B2 -112.5310351757
3 ^1B2 -112.4718496493
1 ^3B2 -112.8048786239
2 ^3B2 -112.6215426058
3 ^3B2 -112.5153138324
1 ^1A2 -112.7535122864
2 ^1A2 -112.7414226702
3 ^1A2 -112.1911486247
1 ^3A2 -112.7792421113
2 ^3A2 -112.7570169258
3 ^3A2 -112.1899283204
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9861488735
Total CCSD energy: -112.9438049626
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2022178 | 5.50263 | 44381.676 | 92.39 |
| ^1A1 | 2 | 0.3386609 | 9.21543 | 74327.482 | 91.42 |
| ^1A1 | 3 | 0.5646717 | 15.36550 | 123931.118 | 75.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1429224 | 3.88912 | 31367.831 | 98.65 |
| ^3A1 | 2 | 0.1742585 | 4.74181 | 38245.318 | 98.18 |
| ^3A1 | 3 | 0.4279365 | 11.64474 | 93921.201 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2256019 | 6.13894 | 49513.886 | 94.26 |
| ^1B1 | 2 | 0.4199473 | 11.42735 | 92167.781 | 62.85 |
| ^1B1 | 3 | 0.4796352 | 13.05154 | 105267.757 | 87.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1655782 | 4.50561 | 36340.216 | 98.67 |
| ^3B1 | 2 | 0.3513451 | 9.56059 | 77111.345 | 95.29 |
| ^3B1 | 3 | 0.4301464 | 11.70488 | 94406.230 | 94.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2256019 | 6.13894 | 49513.886 | 94.26 |
| ^1B2 | 2 | 0.4199473 | 11.42735 | 92167.781 | 62.85 |
| ^1B2 | 3 | 0.4796352 | 13.05154 | 105267.757 | 87.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1655782 | 4.50561 | 36340.216 | 98.67 |
| ^3B2 | 2 | 0.3513451 | 9.56059 | 77111.345 | 95.29 |
| ^3B2 | 3 | 0.4301464 | 11.70488 | 94406.230 | 94.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1988646 | 5.41138 | 43645.736 | 91.64 |
| ^1A2 | 2 | 0.2022160 | 5.50258 | 44381.272 | 88.54 |
| ^1A2 | 3 | 0.5564332 | 15.14132 | 122122.959 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1742624 | 4.74192 | 38246.167 | 98.18 |
| ^3A2 | 2 | 0.1907964 | 5.19183 | 41874.975 | 97.40 |
| ^3A2 | 3 | 0.5089859 | 13.85021 | 111709.491 | 0.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7415871640
2 ^1A1 -112.6051440320
3 ^1A1 -112.3791332336
1 ^3A1 -112.8008826061
2 ^3A1 -112.7695464724
3 ^3A1 -112.5158684783
1 ^1B1 -112.7182030981
2 ^1B1 -112.5238576468
3 ^1B1 -112.4641697640
1 ^3B1 -112.7782267539
2 ^3B1 -112.5924598201
3 ^3B1 -112.5136585266
1 ^1B2 -112.7182030981
2 ^1B2 -112.5238576468
3 ^1B2 -112.4641697640
1 ^3B2 -112.7782267539
2 ^3B2 -112.5924598201
3 ^3B2 -112.5136585266
1 ^1A2 -112.7449403565
2 ^1A2 -112.7415890054
3 ^1A2 -112.3873718120
1 ^3A2 -112.7695426031
2 ^3A2 -112.7530085374
3 ^3A2 -112.4348190678
Total SCF energy: -112.6051781577
Total RSTAR energy: -112.9438049626
Total CC3 energy: -112.9766443886
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2139685 | 5.82238 | 46960.655 | 90.22 |
| ^1A1 | 2 | 0.3368210 | 9.16536 | 73923.656 | 83.96 |
| ^1A1 | 3 | 0.5000587 | 13.60729 | 109750.205 | 22.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1602313 | 4.36012 | 35166.707 | 98.14 |
| ^3A1 | 2 | 0.1893999 | 5.15383 | 41568.464 | 97.42 |
| ^3A1 | 3 | 0.4197861 | 11.42296 | 92132.395 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2277330 | 6.19693 | 49981.626 | 92.44 |
| ^1B1 | 2 | 0.3834120 | 10.43317 | 84149.201 | 39.82 |
| ^1B1 | 3 | 0.4724886 | 12.85707 | 103699.252 | 50.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1668354 | 4.53982 | 36616.142 | 98.12 |
| ^3B1 | 2 | 0.3370915 | 9.17273 | 73983.032 | 85.00 |
| ^3B1 | 3 | 0.3899200 | 10.61026 | 85577.549 | 40.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2277330 | 6.19693 | 49981.626 | 92.44 |
| ^1B2 | 2 | 0.3834120 | 10.43317 | 84149.201 | 39.82 |
| ^1B2 | 3 | 0.4724886 | 12.85707 | 103699.252 | 50.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1668354 | 4.53982 | 36616.142 | 98.12 |
| ^3B2 | 2 | 0.3370915 | 9.17273 | 73983.032 | 85.00 |
| ^3B2 | 3 | 0.3899200 | 10.61026 | 85577.549 | 40.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2107675 | 5.73528 | 46258.121 | 88.25 |
| ^1A2 | 2 | 0.2139585 | 5.82211 | 46958.454 | 85.18 |
| ^1A2 | 3 | 0.4803893 | 13.07206 | 105433.273 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1893853 | 5.15344 | 41565.265 | 97.42 |
| ^3A2 | 2 | 0.2034210 | 5.53537 | 44645.741 | 96.47 |
| ^3A2 | 3 | 0.4304811 | 11.71399 | 94479.687 | 1.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7626758995
2 ^1A1 -112.6398234249
3 ^1A1 -112.4765856581
1 ^3A1 -112.8164130793
2 ^3A1 -112.7872445289
3 ^3A1 -112.5568583038
1 ^1B1 -112.7489113400
2 ^1B1 -112.5932324152
3 ^1B1 -112.5041558288
1 ^3B1 -112.8098089671
2 ^3B1 -112.6395528870
3 ^3B1 -112.5867243799
1 ^1B2 -112.7489113400
2 ^1B2 -112.5932324152
3 ^1B2 -112.5041558288
1 ^3B2 -112.8098089671
2 ^3B2 -112.6395528870
3 ^3B2 -112.5867243799
1 ^1A2 -112.7658768769
2 ^1A2 -112.7626859295
3 ^1A2 -112.4962550448
1 ^3A2 -112.7872591065
2 ^3A2 -112.7732234218
3 ^3A2 -112.5461632542
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1138.470 171.917
Date and time (Linux) : Wed Oct 9 14:43:34 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 59 seconds
Total wall time used in DALTON: 2 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 14:43:34 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink