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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:11:26 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
1 : 0.00000000 0.00000000 -3.11035748 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.808974 0.000000 1.000000 0.000000
IC 2.808974 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179915.89 MHz ( 6.001348 cm-1)
@ Nuclear repulsion energy : 5.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.58643468 -4.03231449 -13.45035333
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
-0.326678 -0.222224 -0.184797 -0.021341
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:11:26 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003950
@ MULPOP H 0.04; Cl -0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0
Virial theorem: -V/T = 2.000251
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0
Virial theorem: -V/T = 2.001094
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0
Virial theorem: -V/T = 2.000862
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0
Virial theorem: -V/T = 2.000881
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0
Virial theorem: -V/T = 2.000888
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0
Virial theorem: -V/T = 2.000889
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0
Virial theorem: -V/T = 2.000889
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.030956968629 8.45D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097
0.03522221 0.54280980 0.72355131 0.81972929 0.98759889
1.06827382 1.97392606 3.14896654
2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999
4 A2 0.98759889
E(LUMO) : 0.03522221 au (symmetry 1)
- E(HOMO) : -0.46394418 au (symmetry 2)
------------------------------------------
gap : 0.49916639 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.030956968629
@ Nuclear repulsion: 5.312500000000
@ Electronic energy: -465.343456968629
@ Final gradient norm: 0.000000844610
Date and time (Linux) : Thu Jan 16 08:11:26 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0002 -0.0002 0.1429 0.5683 0.5467 1.9944
2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405
3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479
4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004
5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020
6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064
7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404
8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082
9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646
13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746
Orbital 8 9 10 11 12 13
1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330
2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482
3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748
4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074
5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669
6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475
7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486
8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145
9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076
10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997
11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366
12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366
13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804
2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311
3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079
4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499
5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804
2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311
3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079
4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499
5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:11:26 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8604
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5766
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0449
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0416
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0416
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1839583775067695
Iter. 1: Coupled cluster CC2 energy : -460.1839412228708852
Iter. 2: Coupled cluster CC2 energy : -460.1847810092579607
Iter. 3: Coupled cluster CC2 energy : -460.1848964296879672
Iter. 4: Coupled cluster CC2 energy : -460.1848928188271088
Iter. 5: Coupled cluster CC2 energy : -460.1848928954221378
Iter. 6: Coupled cluster CC2 energy : -460.1848928396930773
Iter. 7: Coupled cluster CC2 energy : -460.1848928330286412
CC2 energy converged to within 0.10D-07 is -460.184892833029
Final 2-norm of the CC vector function: 2.46799971D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total MP2 energy: -460.1839583775
Total CC2 energy: -460.1848928330
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.303
Start vector guessed from diagonal
... selected element no.431
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3691225201 10.0443347139
2 0.6962647822 18.9463285001
3 0.7997239679 21.7615961532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.815770312969789
@@ 1 2 -459.488628050835132
@@ 1 3 -459.385168865101548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6484 %
Double Excitation Contribution : 2.3516 %
||T1||/||T2|| : 6.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.977067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039196 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.067720 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.032043 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.041946 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.034630 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.034630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4222 %
Double Excitation Contribution : 10.5778 %
||T1||/||T2|| : 2.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.922030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.164486 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.113165 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.068533 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.066984 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.066984 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.066984 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.066984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.189127
Printed all double excitations greater than 0.065047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1781 %
Double Excitation Contribution : 4.8219 %
||T1||/||T2|| : 4.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | -0.952645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.160695 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.058550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043918
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832993092 4.9878279273
2 0.6405763026 17.4309678856
3 0.7097523077 19.3133427400
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.001593523856798
@@ 1 2 -459.544316530436504
@@ 1 3 -459.475140525282200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6484 %
Double Excitation Contribution (+/-): 0.0889 % / 0.2627 %
||T1||/||T2|| : 16.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.979211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015994 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.014047 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015689 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015043 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6642 %
Double Excitation Contribution (+/-): 0.1007 % / 1.2351 %
||T1||/||T2|| : 8.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.925789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.043914 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024197 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024197 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.028995 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.028995 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.028995 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.028995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.1321 % / 0.4227 %
||T1||/||T2|| : 13.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.978038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016549 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019450 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.029483 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015100 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015344 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.015282 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015344 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.015282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014896
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1749608552 4.7609270518
2 0.6708652279 18.2551714693
3 0.8219900712 22.3674876444
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.009931977856183
@@ 2 2 -459.514027605134004
@@ 2 3 -459.362902761821715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution : 4.2096 %
||T1||/||T2|| : 4.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.972243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.143138 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.045237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8190 %
Double Excitation Contribution : 6.1810 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.960215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059717 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.178111 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.980258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.051090 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035691 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.035711 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034800 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.606
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536470112 4.1809478551
2 0.6613556698 17.9964032316
3 0.7847771304 21.3548720134
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.031245821804134
@@ 2 2 -459.523537163182596
@@ 2 3 -459.400115702671030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0186 %
Double Excitation Contribution (+/-): 0.1619 % / 0.8195 %
||T1||/||T2|| : 10.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.985914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.059463 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.021785 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0129 %
Double Excitation Contribution (+/-): 0.6036 % / 1.3835 %
||T1||/||T2|| : 7.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970461 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.065046 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.085819 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3201 %
Double Excitation Contribution (+/-): 0.1595 % / 0.5204 %
||T1||/||T2|| : 12.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.974468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.032580 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.018509 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.178
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1749608552 4.7609270518
2 0.6708652279 18.2551714693
3 0.8219900712 22.3674876444
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.009931977856183
@@ 3 2 -459.514027605134004
@@ 3 3 -459.362902761821715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7904 %
Double Excitation Contribution : 4.2096 %
||T1||/||T2|| : 4.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.972243 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.143138 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.045237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8190 %
Double Excitation Contribution : 6.1810 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.960215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.178111 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070331 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.193720
Printed all double excitations greater than 0.049723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution : 2.3134 %
||T1||/||T2|| : 6.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.980258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035691 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034800 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.051090 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.035711 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.628
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1536470112 4.1809478551
2 0.6613556698 17.9964032316
3 0.7847771304 21.3548720134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.031245821804134
@@ 3 2 -459.523537163182596
@@ 3 3 -459.400115702671030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0186 %
Double Excitation Contribution (+/-): 0.1619 % / 0.8195 %
||T1||/||T2|| : 10.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.985914 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.059463 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.021785 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0129 %
Double Excitation Contribution (+/-): 0.6036 % / 1.3835 %
||T1||/||T2|| : 7.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.065046 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.085819 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3201 %
Double Excitation Contribution (+/-): 0.1595 % / 0.5204 %
||T1||/||T2|| : 12.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.974468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018509 |
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016737 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.032580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016491
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8491776506 23.1072993133
2 0.8501405915 23.1335022676
3 0.9669365812 26.3116828167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.335715182418198
@@ 4 2 -459.334752241534488
@@ 4 3 -459.217956251867065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution : 1.5389 %
||T1||/||T2|| : 7.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701495 |
| 3 2 | 1 1 | 3 | | 0.701495 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031383 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031383 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031383 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2645 %
Double Excitation Contribution : 1.7355 %
||T1||/||T2|| : 7.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700844 |
| 3 2 | 1 1 | 3 | | 0.700844 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031359 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031359 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.047543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1164 %
Double Excitation Contribution : 1.8836 %
||T1||/||T2|| : 7.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.699600 |
| 3 2 | 2 1 | 4 | | 0.699600 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.033234 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033234 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033234 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.033234 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035478 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.035478 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.035478 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8110535183 22.0698889017
2 0.8522039565 23.1896492844
3 0.9264973380 25.2112750329
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.373839314714701
@@ 4 2 -459.332688876569932
@@ 4 3 -459.258395495062871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6081 %
Double Excitation Contribution (+/-): 0.0959 % / 0.2960 %
||T1||/||T2|| : 15.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704254 |
| 3 2 | 1 1 | 3 | | 0.704254 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014598 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4957 %
Double Excitation Contribution (+/-): 0.0898 % / 0.4145 %
||T1||/||T2|| : 14.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705196 |
| 3 2 | 1 1 | 3 | | -0.705196 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5601 %
Double Excitation Contribution (+/-): 0.0885 % / 0.3514 %
||T1||/||T2|| : 15.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.699746 |
| 3 2 | 2 1 | 4 | | 0.699746 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.014572 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015689 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015689 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.014572 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.015374 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.017156 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.017156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013265
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1848928330286412
Iter. 1: Coupled cluster CCSD energy : -460.1983912679270929
Iter. 2: Coupled cluster CCSD energy : -460.2031518197032369
Iter. 3: Coupled cluster CCSD energy : -460.2035300771901802
Iter. 4: Coupled cluster CCSD energy : -460.2035192836493138
Iter. 5: Coupled cluster CCSD energy : -460.2034994389514964
Iter. 6: Coupled cluster CCSD energy : -460.2035033742409382
Iter. 7: Coupled cluster CCSD energy : -460.2035029226927350
Iter. 8: Coupled cluster CCSD energy : -460.2035028886782584
Iter. 9: Coupled cluster CCSD energy : -460.2035029171578913
Iter. 10: Coupled cluster CCSD energy : -460.2035029327502116
Iter. 11: Coupled cluster CCSD energy : -460.2035029345888120
CCSD energy converged to within 0.10D-07 is -460.203502934589
Final 2-norm of the CC vector function: 1.51712949D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.1848928330
Total CCSD energy: -460.2035029346
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674810286 9.9996674588
2 0.5892656011 16.0347326743
3 0.6817487970 18.5513284499
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.836021906000610
@@ 1 2 -459.614237333451229
@@ 1 3 -459.521754137587891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8049 %
Double Excitation Contribution : 5.1951 %
||T1||/||T2|| : 4.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.960568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.050714 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.150184 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.052667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4170 %
Double Excitation Contribution : 45.5830 %
||T1||/||T2|| : 1.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.695913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.158541 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.399264 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.164154 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.267213 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.267213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.147536
Printed all double excitations greater than 0.135030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8688 %
Double Excitation Contribution : 90.1312 %
||T1||/||T2|| : 0.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.170827 |
| 1 1 | 2 2 | 10 | | -0.197810 |
| 1 1 | 3 2 | 11 | | -0.066481 |
| 1 1 | 6 2 | 14 | | -0.149995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577649 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.450064 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.450064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.062829
Printed all double excitations greater than 0.189875
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1862335393 5.0676723915
2 0.6058914255 16.4871443698
3 0.7093450233 19.3022599673
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.017269395259802
@@ 1 2 -459.597611509051376
@@ 1 3 -459.494157911256764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5137 %
Double Excitation Contribution (+/-): 0.0917 % / 0.3946 %
||T1||/||T2|| : 14.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018867 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.018179 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015888 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018550 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8974 %
Double Excitation Contribution (+/-): 0.1028 % / 3.9998 %
||T1||/||T2|| : 4.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.932036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.098124 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049936 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051604 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051604 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049936 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051604 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9511 %
Double Excitation Contribution (+/-): 0.1234 % / 0.9255 %
||T1||/||T2|| : 9.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.974830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.022477 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.057781 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649372235 4.4881701600
2 0.6080007802 16.5445428291
3 0.6720739332 18.2880620134
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.038565711058311
@@ 2 2 -459.595502154422491
@@ 2 3 -459.531429001402785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9493 %
Double Excitation Contribution : 10.0507 %
||T1||/||T2|| : 2.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.941209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.258608 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.067905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.189683
Printed all double excitations greater than 0.063406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8615 %
Double Excitation Contribution : 86.1385 %
||T1||/||T2|| : 0.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.266358 |
| 1 2 | 2 1 | 8 | | -0.227369 |
| 1 2 | 6 1 | 12 | | -0.114569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.876256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.074462
Printed all double excitations greater than 0.185622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3993 %
Double Excitation Contribution : 19.6007 %
||T1||/||T2|| : 2.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.888929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.350778 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.150160 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.098660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.179331
Printed all double excitations greater than 0.088545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486641612 4.0453576075
2 0.5583711406 15.1940516392
3 0.6612703070 17.9940803893
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.054838773432493
@@ 2 2 -459.645131793967323
@@ 2 3 -459.542232627631506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8676 %
Double Excitation Contribution (+/-): 0.1142 % / 2.0182 %
||T1||/||T2|| : 6.7747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.979553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.112985 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8143 %
Double Excitation Contribution (+/-): 1.6579 % / 73.5278 %
||T1||/||T2|| : 0.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.378170 |
| 1 2 | 2 1 | 8 | | -0.210144 |
| 1 2 | 6 1 | 12 | | -0.224570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.815748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.099628
Printed all double excitations greater than 0.173419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5759 %
Double Excitation Contribution (+/-): 0.2252 % / 3.1988 %
||T1||/||T2|| : 5.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.961632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.113474 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.095219 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.043207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037008
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649372235 4.4881701600
2 0.6080007802 16.5445428291
3 0.6720739332 18.2880620134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.038565711058311
@@ 3 2 -459.595502154422547
@@ 3 3 -459.531429001402785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9493 %
Double Excitation Contribution : 10.0507 %
||T1||/||T2|| : 2.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.941209 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.258608 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.067905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.189683
Printed all double excitations greater than 0.063406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8615 %
Double Excitation Contribution : 86.1385 %
||T1||/||T2|| : 0.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.266358 |
| 1 3 | 2 1 | 9 | | -0.227369 |
| 1 3 | 6 1 | 13 | | -0.114569 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.876256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.074462
Printed all double excitations greater than 0.185622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3993 %
Double Excitation Contribution : 19.6007 %
||T1||/||T2|| : 2.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.888929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.150160 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.098660 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.350778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.179331
Printed all double excitations greater than 0.088545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486641612 4.0453576075
2 0.5583711406 15.1940516392
3 0.6612703070 17.9940803893
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.054838773432493
@@ 3 2 -459.645131793967323
@@ 3 3 -459.542232627631506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8676 %
Double Excitation Contribution (+/-): 0.1142 % / 2.0182 %
||T1||/||T2|| : 6.7747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.979553 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.112985 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.034429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8143 %
Double Excitation Contribution (+/-): 1.6579 % / 73.5278 %
||T1||/||T2|| : 0.5745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.378170 |
| 1 3 | 2 1 | 9 | | -0.210144 |
| 1 3 | 6 1 | 13 | | -0.224570 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.815748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.099628
Printed all double excitations greater than 0.173419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5759 %
Double Excitation Contribution (+/-): 0.2252 % / 3.1988 %
||T1||/||T2|| : 5.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.961632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.095219 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.043207 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.113474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037008
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6356546596 17.2970431665
2 0.8410180511 22.8852653152
3 0.8443535492 22.9760288365
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.567848275015763
@@ 4 2 -459.362484883517652
@@ 4 3 -459.359149385382921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3793 %
Double Excitation Contribution : 99.6207 %
||T1||/||T2|| : 0.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034453 |
| 2 3 | 2 1 | 7 | | -0.026574 |
| 3 2 | 1 1 | 3 | | -0.034453 |
| 3 2 | 2 1 | 4 | | -0.026574 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.955045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.012318
Printed all double excitations greater than 0.199620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6945 %
Double Excitation Contribution : 3.3055 %
||T1||/||T2|| : 5.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695314 |
| 3 2 | 1 1 | 3 | | 0.695314 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039729 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039729 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039729 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7379 %
Double Excitation Contribution : 3.2621 %
||T1||/||T2|| : 5.4456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695327 |
| 3 2 | 1 1 | 3 | | 0.695327 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038046 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038046 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.040212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036123
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5800180416 15.7830937792
2 0.8057422509 21.9253619636
3 0.8437711999 22.9601823069
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.623484892969486
@@ 4 2 -459.397760683681327
@@ 4 3 -459.359731734648676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0728 %
Double Excitation Contribution (+/-): 0.2506 % / 98.6767 %
||T1||/||T2|| : 0.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.057881 |
| 2 3 | 2 1 | 7 | | -0.044858 |
| 3 2 | 1 1 | 3 | | 0.057881 |
| 3 2 | 2 1 | 4 | | 0.044858 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.950138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.020715
Printed all double excitations greater than 0.198924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2526 %
Double Excitation Contribution (+/-): 0.0998 % / 0.6477 %
||T1||/||T2|| : 11.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703259 |
| 3 2 | 1 1 | 3 | | 0.703259 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019083 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0107 %
Double Excitation Contribution (+/-): 0.1253 % / 0.8641 %
||T1||/||T2|| : 10.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703492 |
| 3 2 | 1 1 | 3 | | -0.703492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014089 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005284 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013036 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007316 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005284 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006172 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007316 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004008 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006172 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013036 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004008 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009256 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004660 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.015078 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006839 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006839 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005407 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011840 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009237 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006113 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011840 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004089 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004336 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005035 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009635 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006187 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006113 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011840 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009256 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004660 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.015078 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006839 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006839 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004336 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005407 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004089 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005035 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009635 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006187 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011840 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009237 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004822 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.017862 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.008765 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.009685 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.016014 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005898 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004822 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.005891 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009380 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006439 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006485 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016943 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.009685 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005898 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004822 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.005891 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004822 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004425 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.008376 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004527 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004095 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004425 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010227 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009380 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004244 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009380 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.008376 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005947 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010227 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008521 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006439 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006439 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009380 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006439 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016943 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006485 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.004918 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004527 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006067 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004244 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.007023 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006692 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015466 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004411 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006113 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015466 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004411 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007405 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005765 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004112 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004725 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015466 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007315 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.016567 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016531 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005384 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005978 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006113 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015466 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004411 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004411 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005765 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004112 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004725 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004811 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007883 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007315 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.016567 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016531 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004811 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005384 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005978 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007883 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.003979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2035029345888120
Iter. 1: Coupled cluster CC3 energy : -460.2063672201757072
Iter. 2: Coupled cluster CC3 energy : -460.2066781699116973
Iter. 3: Coupled cluster CC3 energy : -460.2068637276438494
Iter. 4: Coupled cluster CC3 energy : -460.2068776410150690
Iter. 5: Coupled cluster CC3 energy : -460.2068758759681373
Iter. 6: Coupled cluster CC3 energy : -460.2068748423642432
Iter. 7: Coupled cluster CC3 energy : -460.2068745935163747
Iter. 8: Coupled cluster CC3 energy : -460.2068745899127293
CC3 energy converged to within 0.10D-07 is -460.206874589913
Final 2-norm of the CC vector function: 1.44495248D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.2035029346
Total CC3 energy: -460.2068745899
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 551
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.681749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625935320 9.8666719126
2 0.5438363535 14.7985399620
3 0.6336076980 17.2413425086
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.844281057865260
@@ 1 2 -459.663038236429600
@@ 1 3 -459.573266891916035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9248 %
Double Excitation Contribution : 6.0752 %
||T1||/||T2|| : 3.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.956452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058133 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170929 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9069 %
Double Excitation Contribution : 68.0931 %
||T1||/||T2|| : 0.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.517099 |
| 1 1 | 1 2 | 9 | | 0.154768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.417459 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.428531 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.428531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.112972
Printed all double excitations greater than 0.165037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3177 %
Double Excitation Contribution : 79.6823 %
||T1||/||T2|| : 0.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.324802 |
| 1 1 | 1 2 | 9 | | 0.233752 |
| 1 1 | 2 2 | 10 | | -0.123782 |
| 1 1 | 6 2 | 14 | | -0.143556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.565869 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199816 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.414037 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.414037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.090150
Printed all double excitations greater than 0.178530
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= 0.633608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362745 9.870796
2 0.545127 14.833649
3 0.634652 17.269769
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= 0.634652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362742 9.870716
2 0.545105 14.833065
3 0.634633 17.269235
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.572241860249392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9428 %
Double Excitation Contribution : 6.0572 %
||T1||/||T2|| : 3.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.956540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057957 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170529 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4073 %
Double Excitation Contribution : 67.5927 %
||T1||/||T2|| : 0.6924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.521463 |
| 1 1 | 1 2 | 9 | | 0.155172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.418381 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.424750 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.424750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.113855
Printed all double excitations greater than 0.164430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9839 %
Double Excitation Contribution : 80.0161 %
||T1||/||T2|| : 0.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.320617 |
| 1 1 | 1 2 | 9 | | 0.232308 |
| 1 1 | 2 2 | 10 | | -0.124488 |
| 1 1 | 6 2 | 14 | | -0.143397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.564376 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199344 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.416843 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.416843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.089407
Printed all double excitations greater than 0.178903
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= 0.545105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363003 9.877820
2 0.547320 14.893338
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= 0.547320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362998 9.877666
2 0.547282 14.892298
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.659592689905935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9715 %
Double Excitation Contribution : 6.0285 %
||T1||/||T2|| : 3.9482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.956673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057603 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.169933 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193878
Printed all double excitations greater than 0.049106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2878 %
Double Excitation Contribution : 66.7122 %
||T1||/||T2|| : 0.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.529064 |
| 1 1 | 1 2 | 9 | | 0.155858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.419989 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.418054 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.418054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.115391
Printed all double excitations greater than 0.163355
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363492 9.891119
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363491 9.891089
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.843383730656967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0320 %
Double Excitation Contribution : 5.9680 %
||T1||/||T2|| : 3.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057092 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.168530 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.048859
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.709345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1868293414 5.0838849900
2 0.6003757058 16.3370540014
3 0.7079513649 19.2643365933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.020045248533222
@@ 1 2 -459.606498884090854
@@ 1 3 -459.498923224973851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.0950 % / 0.4251 %
||T1||/||T2|| : 13.8304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0171 %
Double Excitation Contribution (+/-): 0.1220 % / 4.8609 %
||T1||/||T2|| : 4.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.928433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.1373 % / 1.0620 %
||T1||/||T2|| : 9.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.973852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025199 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064502 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
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= 0.707951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186830 5.083894
2 0.600375 16.337046
3 0.707952 19.264358
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.498922430629079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.0950 % / 0.4251 %
||T1||/||T2|| : 13.8304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0171 %
Double Excitation Contribution (+/-): 0.1220 % / 4.8609 %
||T1||/||T2|| : 4.3668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.928433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.1373 % / 1.0620 %
||T1||/||T2|| : 9.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.973852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025200 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064501 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
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= 0.600375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186884 5.085368
2 0.600732 16.346748
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= 0.600732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186884 5.085366
2 0.600732 16.346750
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.606142567889947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.0948 % / 0.4238 %
||T1||/||T2|| : 13.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020813 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019219 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016267 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019085 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0634 %
Double Excitation Contribution (+/-): 0.1211 % / 4.8155 %
||T1||/||T2|| : 4.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.928631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.113922 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051387 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056660 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056660 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051387 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056660 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044437
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187071 5.090454
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187071 5.090453
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.019803863918924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4860 %
Double Excitation Contribution (+/-): 0.0943 % / 0.4197 %
||T1||/||T2|| : 13.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020500 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019082 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019022 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014338
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1582994965 4.3075484187
2 0.5577151939 15.1762024214
3 0.6628509691 18.0370923942
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.048575093442707
@@ 2 2 -459.649159395995980
@@ 2 3 -459.544023620809128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4565 %
Double Excitation Contribution : 12.5435 %
||T1||/||T2|| : 2.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.927603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298582 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187036
Printed all double excitations greater than 0.070833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1370 %
Double Excitation Contribution : 88.8630 %
||T1||/||T2|| : 0.3540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.291369 |
| 1 2 | 2 1 | 8 | | -0.114678 |
| 1 2 | 6 1 | 12 | | -0.105942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.066744
Printed all double excitations greater than 0.188534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7399 %
Double Excitation Contribution : 14.2601 %
||T1||/||T2|| : 2.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.919404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.193796 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097724 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.228178 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185192
Printed all double excitations greater than 0.075525
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= 0.662851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158329 4.308342
2 0.557924 15.181879
3 0.662877 18.037795
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.543997810318331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4675 %
Double Excitation Contribution : 12.5325 %
||T1||/||T2|| : 2.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.927665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298398 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187048
Printed all double excitations greater than 0.070803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1396 %
Double Excitation Contribution : 88.8604 %
||T1||/||T2|| : 0.3541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.291274 |
| 1 2 | 2 1 | 8 | | -0.114993 |
| 1 2 | 6 1 | 12 | | -0.105979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.066752
Printed all double excitations greater than 0.188532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7361 %
Double Excitation Contribution : 14.2639 %
||T1||/||T2|| : 2.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.919394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.194293 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097689 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.227897 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185188
Printed all double excitations greater than 0.075535
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= 0.557924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158663 4.317440
2 0.560186 15.243427
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= 0.560186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158656 4.317261
2 0.560139 15.242150
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.646735871070973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5913 %
Double Excitation Contribution : 12.4087 %
||T1||/||T2|| : 2.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.928348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.296497 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187180
Printed all double excitations greater than 0.070452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1708 %
Double Excitation Contribution : 88.8292 %
||T1||/||T2|| : 0.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.290303 |
| 1 2 | 2 1 | 8 | | -0.118294 |
| 1 2 | 6 1 | 12 | | -0.106447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.066845
Printed all double excitations greater than 0.188499
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159752 4.347062
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159749 4.346991
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.047125590702649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9707 %
Double Excitation Contribution : 12.0293 %
||T1||/||T2|| : 2.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.930437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.290581 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.187585
Printed all double excitations greater than 0.069366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1439632600 3.9174395806
2 0.5056056340 13.7582291649
3 0.6547457348 17.8165377502
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.062911329888323
@@ 2 2 -459.701268955932960
@@ 2 3 -459.552128855086892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3193 %
Double Excitation Contribution (+/-): 0.1220 % / 2.5587 %
||T1||/||T2|| : 6.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132436 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6021 %
Double Excitation Contribution (+/-): 1.4948 % / 73.9031 %
||T1||/||T2|| : 0.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.423222 |
| 1 2 | 2 1 | 8 | | -0.126489 |
| 1 2 | 6 1 | 12 | | -0.204968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.099201
Printed all double excitations greater than 0.173664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2662 %
Double Excitation Contribution (+/-): 0.5001 % / 3.2338 %
||T1||/||T2|| : 5.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.962044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075521 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059654 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126420 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
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= 0.654746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143975 3.917760
2 0.505760 13.762423
3 0.654762 17.816984
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.552112450613947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3210 %
Double Excitation Contribution (+/-): 0.1220 % / 2.5570 %
||T1||/||T2|| : 6.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132371 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5997 %
Double Excitation Contribution (+/-): 1.4955 % / 73.9049 %
||T1||/||T2|| : 0.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.423108 |
| 1 2 | 2 1 | 8 | | -0.126679 |
| 1 2 | 6 1 | 12 | | -0.205012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.099196
Printed all double excitations greater than 0.173667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2687 %
Double Excitation Contribution (+/-): 0.4989 % / 3.2324 %
||T1||/||T2|| : 5.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.962065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075605 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059571 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126335 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038633
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= 0.505760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144325 3.927283
2 0.509044 13.851796
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= 0.509044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144320 3.927156
2 0.508980 13.850061
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.697894209523099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution (+/-): 0.1213 % / 2.5175 %
||T1||/||T2|| : 6.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.131009 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5619 %
Double Excitation Contribution (+/-): 1.5085 % / 73.9296 %
||T1||/||T2|| : 0.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.420830 |
| 1 2 | 2 1 | 8 | | -0.130691 |
| 1 2 | 6 1 | 12 | | -0.206288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.824931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.099120
Printed all double excitations greater than 0.173710
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145053 3.947105
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145053 3.947095
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.061821523958315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4384 %
Double Excitation Contribution (+/-): 0.1201 % / 2.4414 %
||T1||/||T2|| : 6.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.128353 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032010
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1582994965 4.3075484187
2 0.5577151939 15.1762024214
3 0.6628509691 18.0370923942
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.048575093442707
@@ 3 2 -459.649159395995980
@@ 3 3 -459.544023620809128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4565 %
Double Excitation Contribution : 12.5435 %
||T1||/||T2|| : 2.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.927603 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298582 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187036
Printed all double excitations greater than 0.070833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1370 %
Double Excitation Contribution : 88.8630 %
||T1||/||T2|| : 0.3540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.291369 |
| 1 3 | 2 1 | 9 | | -0.114678 |
| 1 3 | 6 1 | 13 | | -0.105942 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.066744
Printed all double excitations greater than 0.188534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7399 %
Double Excitation Contribution : 14.2601 %
||T1||/||T2|| : 2.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.919404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.228178 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102423 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.193796 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185192
Printed all double excitations greater than 0.075525
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= 0.662851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158329 4.308342
2 0.557924 15.181879
3 0.662877 18.037795
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.543997810318331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4675 %
Double Excitation Contribution : 12.5325 %
||T1||/||T2|| : 2.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.927665 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298398 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.187048
Printed all double excitations greater than 0.070803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1396 %
Double Excitation Contribution : 88.8604 %
||T1||/||T2|| : 0.3541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.291274 |
| 1 3 | 2 1 | 9 | | -0.114993 |
| 1 3 | 6 1 | 13 | | -0.105979 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.066752
Printed all double excitations greater than 0.188532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7361 %
Double Excitation Contribution : 14.2639 %
||T1||/||T2|| : 2.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.919394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.227897 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102399 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.194293 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.185188
Printed all double excitations greater than 0.075535
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= 0.557924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158663 4.317440
2 0.560186 15.243427
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= 0.560186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158656 4.317261
2 0.560139 15.242150
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.646735871070973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5913 %
Double Excitation Contribution : 12.4087 %
||T1||/||T2|| : 2.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.928348 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.296497 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.187180
Printed all double excitations greater than 0.070452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1708 %
Double Excitation Contribution : 88.8292 %
||T1||/||T2|| : 0.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.290303 |
| 1 3 | 2 1 | 9 | | -0.118294 |
| 1 3 | 6 1 | 13 | | -0.106447 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.066845
Printed all double excitations greater than 0.188499
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159752 4.347062
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159749 4.346991
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.047125590702649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9707 %
Double Excitation Contribution : 12.0293 %
||T1||/||T2|| : 2.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.930437 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.290581 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.187585
Printed all double excitations greater than 0.069366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1439632600 3.9174395806
2 0.5056056340 13.7582291649
3 0.6547457348 17.8165377502
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.062911329888323
@@ 3 2 -459.701268955932960
@@ 3 3 -459.552128855086892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3193 %
Double Excitation Contribution (+/-): 0.1220 % / 2.5587 %
||T1||/||T2|| : 6.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976356 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132436 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6021 %
Double Excitation Contribution (+/-): 1.4948 % / 73.9031 %
||T1||/||T2|| : 0.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.423222 |
| 1 3 | 2 1 | 9 | | -0.126489 |
| 1 3 | 6 1 | 13 | | -0.204968 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.099201
Printed all double excitations greater than 0.173664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2662 %
Double Excitation Contribution (+/-): 0.5001 % / 3.2338 %
||T1||/||T2|| : 5.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.962044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059654 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126420 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045875 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
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= 0.654746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143975 3.917760
2 0.505760 13.762423
3 0.654762 17.816984
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.552112450613947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3210 %
Double Excitation Contribution (+/-): 0.1220 % / 2.5570 %
||T1||/||T2|| : 6.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976367 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132371 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5997 %
Double Excitation Contribution (+/-): 1.4955 % / 73.9049 %
||T1||/||T2|| : 0.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.423108 |
| 1 3 | 2 1 | 9 | | -0.126679 |
| 1 3 | 6 1 | 13 | | -0.205012 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.099196
Printed all double excitations greater than 0.173667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2687 %
Double Excitation Contribution (+/-): 0.4989 % / 3.2324 %
||T1||/||T2|| : 5.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.962065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059571 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126335 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045858 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038633
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= 0.505760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144325 3.927283
2 0.509044 13.851796
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= 0.509044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144320 3.927156
2 0.508980 13.850061
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.697894209523099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution (+/-): 0.1213 % / 2.5175 %
||T1||/||T2|| : 6.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.131009 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5619 %
Double Excitation Contribution (+/-): 1.5085 % / 73.9296 %
||T1||/||T2|| : 0.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.420830 |
| 1 3 | 2 1 | 9 | | -0.130691 |
| 1 3 | 6 1 | 13 | | -0.206288 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.824931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.099120
Printed all double excitations greater than 0.173710
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145053 3.947105
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145053 3.947095
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.061821523958315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4384 %
Double Excitation Contribution (+/-): 0.1201 % / 2.4414 %
||T1||/||T2|| : 6.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977054 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.128353 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032010
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.844354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5334668322 14.5163709338
2 0.8385429865 22.8179153829
3 0.8416547509 22.9025907986
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.673407757729649
@@ 4 2 -459.368331603386252
@@ 4 3 -459.365219839023894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1453 %
Double Excitation Contribution : 99.8547 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017727 |
| 2 3 | 2 1 | 7 | | -0.020267 |
| 3 2 | 1 1 | 3 | | -0.017727 |
| 3 2 | 2 1 | 4 | | -0.020267 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.007625
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3972 %
Double Excitation Contribution : 3.6028 %
||T1||/||T2|| : 5.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694248 |
| 3 2 | 1 1 | 3 | | 0.694248 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4283 %
Double Excitation Contribution : 3.5717 %
||T1||/||T2|| : 5.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694263 |
| 3 2 | 1 1 | 3 | | 0.694263 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037798
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= 0.841655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533623 14.520629
2 0.838545 22.817978
3 0.841658 22.902671
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.365216881667891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1455 %
Double Excitation Contribution : 99.8545 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017747 |
| 2 3 | 2 1 | 7 | | -0.020268 |
| 3 2 | 1 1 | 3 | | -0.017747 |
| 3 2 | 2 1 | 4 | | -0.020268 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.007629
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3972 %
Double Excitation Contribution : 3.6028 %
||T1||/||T2|| : 5.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694248 |
| 3 2 | 1 1 | 3 | | 0.694248 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4282 %
Double Excitation Contribution : 3.5718 %
||T1||/||T2|| : 5.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694263 |
| 3 2 | 1 1 | 3 | | 0.694263 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037798
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= 0.838545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533803 14.525514
2 0.838548 22.818050
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.368326656120018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1456 %
Double Excitation Contribution : 99.8544 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017758 |
| 2 3 | 2 1 | 7 | | -0.020274 |
| 3 2 | 1 1 | 3 | | -0.017758 |
| 3 2 | 2 1 | 4 | | -0.020274 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.007632
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3972 %
Double Excitation Contribution : 3.6028 %
||T1||/||T2|| : 5.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694248 |
| 3 2 | 1 1 | 3 | | 0.694248 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548622 14.928766
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548008 14.912049
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548033 14.912749
Converged root to diff. -0.000026 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.658841144650125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1655 %
Double Excitation Contribution : 99.8345 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.019678 |
| 2 3 | 2 1 | 7 | | -0.020937 |
| 3 2 | 1 1 | 3 | | -0.019678 |
| 3 2 | 2 1 | 4 | | -0.020937 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008136
Printed all double excitations greater than 0.199834
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.843771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4767347826 12.9726133364
2 0.8030879343 21.8531343337
3 0.8410824573 22.8870178971
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.730139807282455
@@ 4 2 -459.403786655644865
@@ 4 3 -459.365792132639626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3990 %
Double Excitation Contribution (+/-): 0.1853 % / 99.4157 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.029593 |
| 2 3 | 2 1 | 7 | | -0.033439 |
| 3 2 | 1 1 | 3 | | 0.029593 |
| 3 2 | 2 1 | 4 | | 0.033439 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.012633
Printed all double excitations greater than 0.199601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1571 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7384 %
||T1||/||T2|| : 10.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702929 |
| 3 2 | 1 1 | 3 | | 0.702929 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8498 %
Double Excitation Contribution (+/-): 0.1715 % / 0.9786 %
||T1||/||T2|| : 9.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702972 |
| 3 2 | 1 1 | 3 | | -0.702972 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012682 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008730 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008843 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008730 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008843 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019026 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019026 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.004290
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= 0.841082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476896 12.977007
2 0.803090 21.853182
3 0.841084 22.887071
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.365790176111773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3996 %
Double Excitation Contribution (+/-): 0.1854 % / 99.4150 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.029627 |
| 2 3 | 2 1 | 7 | | -0.033453 |
| 3 2 | 1 1 | 3 | | 0.029627 |
| 3 2 | 2 1 | 4 | | 0.033453 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.012642
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1571 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7384 %
||T1||/||T2|| : 10.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702929 |
| 3 2 | 1 1 | 3 | | 0.702929 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8498 %
Double Excitation Contribution (+/-): 0.1715 % / 0.9787 %
||T1||/||T2|| : 9.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702972 |
| 3 2 | 1 1 | 3 | | -0.702972 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012691 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008729 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008842 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008729 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008842 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019027 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019027 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.004290
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= 0.803090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479120 13.037517
2 0.803128 21.854233
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.403746279906102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4074 %
Double Excitation Contribution (+/-): 0.1868 % / 99.4058 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.030081 |
| 2 3 | 2 1 | 7 | | -0.033635 |
| 3 2 | 1 1 | 3 | | 0.030081 |
| 3 2 | 2 1 | 4 | | 0.033635 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.012766
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1580 %
Double Excitation Contribution (+/-): 0.1044 % / 0.7377 %
||T1||/||T2|| : 10.8518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702932 |
| 3 2 | 1 1 | 3 | | 0.702932 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019279 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019372 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019372 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019279 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018775 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018352
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494614 13.459120
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493988 13.442095
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494013 13.442785
Converged root to diff. -0.000025 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.712861331308943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4678 %
Double Excitation Contribution (+/-): 0.1954 % / 99.3368 %
||T1||/||T2|| : 0.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.033559 |
| 2 3 | 2 1 | 7 | | -0.034808 |
| 3 2 | 1 1 | 3 | | 0.033559 |
| 3 2 | 2 1 | 4 | | 0.034808 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.013679
Printed all double excitations greater than 0.199532
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0309569686
Total MP2 energy: -460.1839583775
Total CC2 energy: -460.1848928330
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3691225 | 10.04433 | 81013.028 | 97.65 |
| ^1A1 | 2 | 0.6962648 | 18.94633 | 152812.455 | 89.42 |
| ^1A1 | 3 | 0.7997240 | 21.76160 | 175519.121 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1832993 | 4.98783 | 40229.548 | 99.65 |
| ^3A1 | 2 | 0.6405763 | 17.43097 | 140590.247 | 98.66 |
| ^3A1 | 3 | 0.7097523 | 19.31334 | 155772.625 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 |
| ^1B1 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 |
| ^1B1 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 |
| ^3B1 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 |
| ^3B1 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 |
| ^1B2 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 |
| ^1B2 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 |
| ^3B2 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 |
| ^3B2 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8491777 | 23.10730 | 186372.950 | 98.46 |
| ^1A2 | 2 | 0.8501406 | 23.13350 | 186584.291 | 98.26 |
| ^1A2 | 3 | 0.9669366 | 26.31168 | 212218.048 | 98.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8110535 | 22.06989 | 178005.670 | 99.61 |
| ^3A2 | 2 | 0.8522040 | 23.18965 | 187037.147 | 99.50 |
| ^3A2 | 3 | 0.9264973 | 25.21128 | 203342.660 | 99.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8157703130
2 ^1A1 -459.4886280508
3 ^1A1 -459.3851688651
1 ^3A1 -460.0015935239
2 ^3A1 -459.5443165304
3 ^3A1 -459.4751405253
1 ^1B1 -460.0099319779
2 ^1B1 -459.5140276051
3 ^1B1 -459.3629027618
1 ^3B1 -460.0312458218
2 ^3B1 -459.5235371632
3 ^3B1 -459.4001157027
1 ^1B2 -460.0099319779
2 ^1B2 -459.5140276051
3 ^1B2 -459.3629027618
1 ^3B2 -460.0312458218
2 ^3B2 -459.5235371632
3 ^3B2 -459.4001157027
1 ^1A2 -459.3357151824
2 ^1A2 -459.3347522415
3 ^1A2 -459.2179562519
1 ^3A2 -459.3738393147
2 ^3A2 -459.3326888766
3 ^3A2 -459.2583954951
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.1848928330
Total CCSD energy: -460.2035029346
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3674810 | 9.99967 | 80652.763 | 94.80 |
| ^1A1 | 2 | 0.5892656 | 16.03473 | 129328.849 | 54.42 |
| ^1A1 | 3 | 0.6817488 | 18.55133 | 149626.565 | 9.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1862335 | 5.06767 | 40873.537 | 99.51 |
| ^3A1 | 2 | 0.6058914 | 16.48714 | 132977.796 | 95.90 |
| ^3A1 | 3 | 0.7093450 | 19.30226 | 155683.236 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 |
| ^1B1 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 |
| ^1B1 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 |
| ^3B1 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 |
| ^3B1 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 |
| ^1B2 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 |
| ^1B2 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 |
| ^3B2 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 |
| ^3B2 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6356547 | 17.29704 | 139510.071 | 0.38 |
| ^1A2 | 2 | 0.8410181 | 22.88527 | 184582.125 | 96.69 |
| ^1A2 | 3 | 0.8443535 | 22.97603 | 185314.182 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5800180 | 15.78309 | 127299.245 | 1.07 |
| ^3A2 | 2 | 0.8057423 | 21.92536 | 176839.982 | 99.25 |
| ^3A2 | 3 | 0.8437712 | 22.96018 | 185186.371 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8360219060
2 ^1A1 -459.6142373335
3 ^1A1 -459.5217541376
1 ^3A1 -460.0172693953
2 ^3A1 -459.5976115091
3 ^3A1 -459.4941579113
1 ^1B1 -460.0385657111
2 ^1B1 -459.5955021544
3 ^1B1 -459.5314290014
1 ^3B1 -460.0548387734
2 ^3B1 -459.6451317940
3 ^3B1 -459.5422326276
1 ^1B2 -460.0385657111
2 ^1B2 -459.5955021544
3 ^1B2 -459.5314290014
1 ^3B2 -460.0548387734
2 ^3B2 -459.6451317940
3 ^3B2 -459.5422326276
1 ^1A2 -459.5678482750
2 ^1A2 -459.3624848835
3 ^1A2 -459.3591493854
1 ^3A2 -459.6234848930
2 ^3A2 -459.3977606837
3 ^3A2 -459.3597317346
Total SCF energy: -460.0309569686
Total RSTAR energy: -460.2035029346
Total CC3 energy: -460.2068745899
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3634909 | 9.89109 | 79777.022 | 94.03 |
| ^1A1 | 2 | 0.5472819 | 14.89230 | 120114.492 | 33.29 |
| ^1A1 | 3 | 0.6346327 | 17.26924 | 139285.783 | 19.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1870707 | 5.09045 | 41057.278 | 99.49 |
| ^3A1 | 2 | 0.6007320 | 16.34675 | 131845.438 | 95.06 |
| ^3A1 | 3 | 0.7079522 | 19.26436 | 155377.538 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 |
| ^1B1 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 |
| ^1B1 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 |
| ^3B1 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 |
| ^3B1 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 |
| ^1B2 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 |
| ^1B2 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 |
| ^3B2 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 |
| ^3B2 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5480334 | 14.91275 | 120279.437 | 0.17 |
| ^1A2 | 2 | 0.8385479 | 22.81805 | 184039.997 | 96.40 |
| ^1A2 | 3 | 0.8416577 | 22.90267 | 184722.514 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4940133 | 13.44278 | 108423.377 | 0.47 |
| ^3A2 | 2 | 0.8031283 | 21.85423 | 176266.288 | 99.16 |
| ^3A2 | 3 | 0.8410844 | 22.88707 | 184596.690 | 98.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8433837307
2 ^1A1 -459.6595926899
3 ^1A1 -459.5722418602
1 ^3A1 -460.0198038639
2 ^3A1 -459.6061425679
3 ^3A1 -459.4989224306
1 ^1B1 -460.0471255907
2 ^1B1 -459.6467358711
3 ^1B1 -459.5439978103
1 ^3B1 -460.0618215240
2 ^3B1 -459.6978942095
3 ^3B1 -459.5521124506
1 ^1B2 -460.0471255907
2 ^1B2 -459.6467358711
3 ^1B2 -459.5439978103
1 ^3B2 -460.0618215240
2 ^3B2 -459.6978942095
3 ^3B2 -459.5521124506
1 ^1A2 -459.6588411447
2 ^1A2 -459.3683266561
3 ^1A2 -459.3652168817
1 ^3A2 -459.7128613313
2 ^3A2 -459.4037462799
3 ^3A2 -459.3657901761
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 166.023 70.265
Date and time (Linux) : Thu Jan 16 08:12:36 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 46 seconds
Total wall time used in DALTON: 1 minute 10 seconds
Date and time (Linux) : Thu Jan 16 08:12:36 2020
Host name : nazare094.cluster
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