loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8397 lines
344 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 3.100
*******************************************************************
*********** 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 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979
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: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
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 -459.985738588 9.71D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003932
@ MULPOP H 0.04; Cl -0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.037492522 2.01D-01 -5.18D-02 5 2 2 0
Virial theorem: -V/T = 2.000231
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.041063813 5.74D-02 -3.57D-03 5 2 2 0
Virial theorem: -V/T = 2.001046
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.041444935 1.36D-02 -3.81D-04 5 2 2 0
Virial theorem: -V/T = 2.000820
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.041479483 2.90D-03 -3.45D-05 5 2 2 0
Virial theorem: -V/T = 2.000841
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.041480890 6.36D-04 -1.41D-06 5 2 2 0
Virial theorem: -V/T = 2.000847
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.041480934 5.10D-05 -4.44D-08 5 2 2 0
Virial theorem: -V/T = 2.000849
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.041480934 8.80D-06 -3.34D-10 5 2 2 0
Virial theorem: -V/T = 2.000849
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.041480934 8.73D-07 -8.64D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.041480934295 8.73D-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 -104.85944572 -10.57600135 -8.04429327 -1.06871727 -0.54689381
0.04896440 0.53609670 0.72284326 0.82117633 0.98692525
1.09736402 2.01480888 3.15730438
2 B1 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
3 B2 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
4 A2 0.98692525
E(LUMO) : 0.04896440 au (symmetry 1)
- E(HOMO) : -0.46468002 au (symmetry 2)
------------------------------------------
gap : 0.51364442 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.041480934295
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.525351902037
@ Final gradient norm: 0.000000872617
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 -0.0003 0.1576 0.5780 0.5304 1.9685
2 H :s -0.0000 -0.0005 0.0004 -0.0563 -0.0984 0.7132 -2.2948
3 H :pz 0.0000 0.0001 -0.0002 0.0158 0.0351 -0.0094 0.0419
4 Cl :s 1.0000 0.0000 0.0000 -0.0008 0.0005 0.0081 0.0016
5 Cl :s 0.0001 -1.0012 0.0043 -0.0074 -0.0030 0.0440 0.0051
6 Cl :s 0.0008 -0.0083 -0.0022 0.9518 -0.2042 -0.1533 0.0111
7 Cl :s 0.0002 -0.0017 0.0006 0.0109 -0.0625 -0.4061 0.2222
8 Cl :pz -0.0000 0.0048 1.0001 0.0020 0.0053 -0.0080 0.0028
9 Cl :pz 0.0000 0.0009 0.0001 -0.0288 -0.7327 0.5536 0.2107
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0038 0.0338 0.3838 -0.2139
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
13 Cl :dzz -0.0003 0.0026 0.0002 0.0062 0.0353 0.0373 0.1863
Orbital 8 9 10 11 12 13
1 H :s -0.0740 -0.3258 -0.0000 1.0485 0.3485 0.0574
2 H :s 0.0799 1.0943 0.0000 -0.5767 0.4296 -0.2704
3 H :pz -0.1072 0.1917 0.0000 -0.2575 1.1621 0.1020
4 Cl :s 0.1205 0.1419 0.0000 0.0555 0.0606 0.0073
5 Cl :s 0.7766 0.9143 0.0000 0.3652 0.3655 0.6673
6 Cl :s 1.8954 2.0933 0.0000 0.8778 0.5454 3.7489
7 Cl :s -2.7217 -3.3952 -0.0000 -1.2437 -1.5237 0.1560
8 Cl :pz 0.1313 -0.1318 -0.0000 -0.1024 -0.0134 0.0156
9 Cl :pz 1.2366 -1.1466 -0.0000 -0.8918 0.1659 0.1212
10 Cl :pz -1.4336 1.6809 0.0000 1.1267 0.5320 -0.2063
11 Cl :dxx 0.1815 0.0697 -0.5000 0.2717 0.2920 -1.0350
12 Cl :dyy 0.1815 0.0697 0.5000 0.2717 0.2920 -1.0350
13 Cl :dzz 0.1150 0.3801 0.0000 -0.3680 -0.2915 -1.0405
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0000 -0.0139 0.0656 -0.2708 0.9802
2 Cl :px 0.9999 0.0007 -0.1900 -0.0189 0.0302
3 Cl :px -0.0030 -0.9724 -1.8022 -0.1435 0.1927
4 Cl :px 0.0011 -0.0298 2.0431 0.2113 -0.3454
5 Cl :dxz -0.0002 0.0095 -0.0465 0.9315 0.3777
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0000 -0.0139 0.0656 -0.2708 0.9802
2 Cl :py 0.9999 0.0007 -0.1900 -0.0189 0.0302
3 Cl :py -0.0030 -0.9724 -1.8022 -0.1435 0.1927
4 Cl :py 0.0011 -0.0298 2.0431 0.2113 -0.3454
5 Cl :dyz -0.0002 0.0095 -0.0465 0.9315 0.3777
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:11:26 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 -104.8594
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5760
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0443
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0410
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0410
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 : -460.1936124879473482
Iter. 1: Coupled cluster CC2 energy : -460.1935978054700058
Iter. 2: Coupled cluster CC2 energy : -460.1943507860673890
Iter. 3: Coupled cluster CC2 energy : -460.1944449015316536
Iter. 4: Coupled cluster CC2 energy : -460.1944426280213634
Iter. 5: Coupled cluster CC2 energy : -460.1944426769742904
Iter. 6: Coupled cluster CC2 energy : -460.1944426365310505
Iter. 7: Coupled cluster CC2 energy : -460.1944426274328066
CC2 energy converged to within 0.10D-07 is -460.194442627433
Final 2-norm of the CC vector function: 2.33909976D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total MP2 energy: -460.1936124879
Total CC2 energy: -460.1944426274
+--------------------------------------------+
! 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 0.3827438039 10.4149887012
2 0.7132639162 19.4088984657
3 0.8018109482 21.8183857742
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.811698823560221
@@ 1 2 -459.481178711272150
@@ 1 3 -459.392631679271403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6678 %
Double Excitation Contribution : 2.3322 %
||T1||/||T2|| : 6.4713
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 | | 0.976967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.038709 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.065111 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.033932 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.038907 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035049 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8750 %
Double Excitation Contribution : 10.1250 %
||T1||/||T2|| : 2.9793
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 | | 0.923123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.151825 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.107757 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.072334 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.067065 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.067065 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.067065 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.067065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7278 %
Double Excitation Contribution : 4.2722 %
||T1||/||T2|| : 4.7336
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 | | -0.951876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143102 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.044089 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.056936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041339
--------------------------
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 0.2048161958 5.5733321951
2 0.6542222850 17.8022939548
3 0.7066714599 19.2295086067
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.989626431678801
@@ 1 2 -459.540220342470661
@@ 1 3 -459.487771167490791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6381 %
Double Excitation Contribution (+/-): 0.0924 % / 0.2695 %
||T1||/||T2|| : 16.5916
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 | | 0.977274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016360 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015214 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015187 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015259 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199638
Printed all double excitations greater than 0.012032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7308 %
Double Excitation Contribution (+/-): 0.0981 % / 1.1711 %
||T1||/||T2|| : 8.8198
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 | | 0.915714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.040263 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.023083 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024039 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024039 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.028446 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.028446 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.028446 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4489 %
Double Excitation Contribution (+/-): 0.1342 % / 0.4169 %
||T1||/||T2|| : 13.4337
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 | | 0.975882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016999 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019657 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.027527 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015042 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015532 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.014999 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015532 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.014999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014847
*******************************************************************************
--------------------------
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 0.1894536241 5.1552953541
2 0.6652165082 18.1014619887
3 0.8214328068 22.3523237093
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.004989003378455
@@ 2 2 -459.529226119185864
@@ 2 3 -459.373009820602817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0635 %
Double Excitation Contribution : 3.9365 %
||T1||/||T2|| : 4.9400
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 | | 0.973047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.133306 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.043189 |
| 1 2 2 2 | 5 1 1 1 | 11 17 | 251 | -0.039792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4259 %
Double Excitation Contribution : 5.5741 %
||T1||/||T2|| : 4.1158
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 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058616 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.161342 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.067805 |
| 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.047381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7557 %
Double Excitation Contribution : 2.2443 %
||T1||/||T2|| : 6.5998
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 | | -0.981259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.046821 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035347 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.036011 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034660 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029962
*******************************************************************************
--------------------------
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 0.1673618405 4.5541473439
2 0.6534780692 17.7820428126
3 0.7854282400 21.3725896082
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.027080786934334
@@ 2 2 -459.540964558276187
@@ 2 3 -459.409014387425430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.1629 % / 0.7697 %
||T1||/||T2|| : 10.3068
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 | | 0.985223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.055462 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.020752 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2357 %
Double Excitation Contribution (+/-): 0.5312 % / 1.2331 %
||T1||/||T2|| : 7.4619
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 | | 0.971620 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059622 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.077208 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4906 %
||T1||/||T2|| : 12.4507
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 | | 0.975950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.029230 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.016323 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016712 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.016350 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.016350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
*******************************************************************************
--------------------------
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 0.1894536241 5.1552953541
2 0.6652165082 18.1014619887
3 0.8214328068 22.3523237093
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.004989003378455
@@ 3 2 -459.529226119185864
@@ 3 3 -459.373009820602817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0635 %
Double Excitation Contribution : 3.9365 %
||T1||/||T2|| : 4.9400
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 | | 0.973047 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.133306 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.043189 |
| 3 2 1 2 | 3 3 1 1 | 3 19 | 273 | -0.039792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4259 %
Double Excitation Contribution : 5.5741 %
||T1||/||T2|| : 4.1158
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 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.161342 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.067805 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.058616 |
| 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.047381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7557 %
Double Excitation Contribution : 2.2443 %
||T1||/||T2|| : 6.5998
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 | | -0.981259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035347 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034660 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.046821 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.036011 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029962
*******************************************************************************
--------------------------
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 0.1673618405 4.5541473439
2 0.6534780692 17.7820428126
3 0.7854282400 21.3725896082
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.027080786934334
@@ 3 2 -459.540964558276187
@@ 3 3 -459.409014387425430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0674 %
Double Excitation Contribution (+/-): 0.1629 % / 0.7697 %
||T1||/||T2|| : 10.3068
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 | | 0.985223 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.055462 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.020752 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2357 %
Double Excitation Contribution (+/-): 0.5312 % / 1.2331 %
||T1||/||T2|| : 7.4619
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 | | 0.971620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059622 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.077208 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4906 %
||T1||/||T2|| : 12.4507
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 | | 0.975950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.016323 |
| 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016712 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.016350 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.029230 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.016350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
*******************************************************************************
--------------------------
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 0.8496609458 23.1204504431
2 0.8506852794 23.1483239804
3 0.9613111482 26.1586069989
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.344781681680217
@@ 4 2 -459.343757347998519
@@ 4 3 -459.233131479237443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4736 %
Double Excitation Contribution : 1.5264 %
||T1||/||T2|| : 8.0320
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 | | -0.701464 |
| 3 2 | 1 1 | 3 | | 0.701464 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031240 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031240 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031240 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3380 %
Double Excitation Contribution : 1.6620 %
||T1||/||T2|| : 7.6922
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 | | 0.701044 |
| 3 2 | 1 1 | 3 | | 0.701044 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031226 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031226 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.040451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1639 %
Double Excitation Contribution : 1.8361 %
||T1||/||T2|| : 7.3120
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 | | -0.699693 |
| 3 2 | 2 1 | 4 | | 0.699693 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.033018 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033018 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033018 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.033018 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033753 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.033753 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.033753 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027100
*******************************************************************************
--------------------------
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 0.8114919124 22.0818182114
2 0.8527194050 23.2036753521
3 0.9213993026 25.0725504330
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.382950715038987
@@ 4 2 -459.341723222456267
@@ 4 3 -459.273043324863067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6124 %
Double Excitation Contribution (+/-): 0.0946 % / 0.2930 %
||T1||/||T2|| : 16.0305
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 | | 0.704202 |
| 3 2 | 1 1 | 3 | | 0.704202 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014528 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.0886 % / 0.3949 %
||T1||/||T2|| : 14.3452
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 | | 0.705193 |
| 3 2 | 1 1 | 3 | | -0.705193 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.020492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5686 %
Double Excitation Contribution (+/-): 0.0897 % / 0.3417 %
||T1||/||T2|| : 15.1918
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 | | 0.700031 |
| 3 2 | 2 1 | 4 | | 0.700031 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.013656 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015620 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015620 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.013656 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.014644 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.016356 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.016356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013137
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 : -460.1944426274328066
Iter. 1: Coupled cluster CCSD energy : -460.2078036745741088
Iter. 2: Coupled cluster CCSD energy : -460.2122097645797112
Iter. 3: Coupled cluster CCSD energy : -460.2125448389650160
Iter. 4: Coupled cluster CCSD energy : -460.2125371833607232
Iter. 5: Coupled cluster CCSD energy : -460.2125192350277416
Iter. 6: Coupled cluster CCSD energy : -460.2125220794111442
Iter. 7: Coupled cluster CCSD energy : -460.2125217589361341
Iter. 8: Coupled cluster CCSD energy : -460.2125217076683725
Iter. 9: Coupled cluster CCSD energy : -460.2125217316010435
Iter. 10: Coupled cluster CCSD energy : -460.2125217449140564
Iter. 11: Coupled cluster CCSD energy : -460.2125217462357796
CCSD energy converged to within 0.10D-07 is -460.212521746236
Final 2-norm of the CC vector function: 1.18442998D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.1944426274
Total CCSD energy: -460.2125217462
+--------------------------------------------+
! 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 0.3809003321 10.3648252818
2 0.6101997843 16.6043807765
3 0.7094199096 19.3042977277
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.831621414160622
@@ 1 2 -459.602321961895370
@@ 1 3 -459.503101836586666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1941 %
Double Excitation Contribution : 4.8059 %
||T1||/||T2|| : 4.4506
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 | | 0.962446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049792 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.136357 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.046421 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.048381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3791 %
Double Excitation Contribution : 42.6209 %
||T1||/||T2|| : 1.1603
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 | | 0.719612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.156477 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.347768 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.166278 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.269351 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.269351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.151498
Printed all double excitations greater than 0.130569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2466 %
Double Excitation Contribution : 87.7534 %
||T1||/||T2|| : 0.3736
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 | | 0.199657 |
| 1 1 | 1 2 | 9 | | 0.160920 |
| 1 1 | 2 2 | 10 | | -0.177145 |
| 1 1 | 6 2 | 14 | | -0.136065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.488425 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199444 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.486858 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.486858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.069990
Printed all double excitations greater than 0.187354
--------------------------
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 0.2070485185 5.6340767877
2 0.6204230383 16.8825696688
3 0.7060295215 19.2120405735
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.005473227711320
@@ 1 2 -459.592098707903688
@@ 1 3 -459.506492224722592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4943 %
Double Excitation Contribution (+/-): 0.0955 % / 0.4102 %
||T1||/||T2|| : 14.0265
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 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019526 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019754 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015798 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018740 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1254 %
Double Excitation Contribution (+/-): 0.1034 % / 3.7712 %
||T1||/||T2|| : 4.9808
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 | | 0.927359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.088526 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.040108 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048340 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051338 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051338 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048340 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051338 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0299 %
Double Excitation Contribution (+/-): 0.1264 % / 0.8437 %
||T1||/||T2|| : 10.1033
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 | | 0.974003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023486 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.050403 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.022446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019699
*******************************************************************************
--------------------------
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 0.1801532752 4.9022199872
2 0.6321895822 17.2027536135
3 0.6692481278 18.2111679368
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.032368471071948
@@ 2 2 -459.580332164083586
@@ 2 3 -459.543273618456112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9468 %
Double Excitation Contribution : 9.0532 %
||T1||/||T2|| : 3.1695
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 | | 0.945809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.237562 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.064725 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.065872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3232 %
Double Excitation Contribution : 74.6768 %
||T1||/||T2|| : 0.5823
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 | | 0.251087 |
| 1 2 | 2 1 | 8 | | -0.419484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.797884 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.212222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.100644
Printed all double excitations greater than 0.172831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3649 %
Double Excitation Contribution : 36.6351 %
||T1||/||T2|| : 1.3152
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 | | 0.783103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.555310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.159204
Printed all double excitations greater than 0.121054
*******************************************************************************
--------------------------
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 0.1627344798 4.4282304546
2 0.5863810278 15.9562394403
3 0.6527404577 17.7619713846
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.049787266414342
@@ 2 2 -459.626140718456668
@@ 2 3 -459.559781288508304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0860 %
Double Excitation Contribution (+/-): 0.1197 % / 1.7943 %
||T1||/||T2|| : 7.1588
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 | | 0.979674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.102697 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8041 %
Double Excitation Contribution (+/-): 1.7701 % / 71.4259 %
||T1||/||T2|| : 0.6051
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 | | 0.353698 |
| 1 2 | 2 1 | 8 | | -0.287749 |
| 1 2 | 6 1 | 12 | | -0.213532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.798903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.103545
Printed all double excitations greater than 0.171109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0214 %
Double Excitation Contribution (+/-): 0.1884 % / 3.7902 %
||T1||/||T2|| : 4.9127
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 | | 0.959472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.146198 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.079670 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.044052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039893
*******************************************************************************
--------------------------
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 0.1801532752 4.9022199872
2 0.6321895822 17.2027536135
3 0.6692481278 18.2111679368
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.032368471071948
@@ 3 2 -459.580332164083586
@@ 3 3 -459.543273618456112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9468 %
Double Excitation Contribution : 9.0532 %
||T1||/||T2|| : 3.1695
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 | | 0.945809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.064725 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.237562 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.065872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3232 %
Double Excitation Contribution : 74.6768 %
||T1||/||T2|| : 0.5823
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 | | 0.251087 |
| 1 3 | 2 1 | 9 | | -0.419484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.212222 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.797884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.100644
Printed all double excitations greater than 0.172831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3649 %
Double Excitation Contribution : 36.6351 %
||T1||/||T2|| : 1.3152
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 | | 0.783103 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.555310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.159204
Printed all double excitations greater than 0.121054
*******************************************************************************
--------------------------
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 0.1627344798 4.4282304546
2 0.5863810278 15.9562394403
3 0.6527404577 17.7619713846
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.049787266414342
@@ 3 2 -459.626140718456668
@@ 3 3 -459.559781288508304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0860 %
Double Excitation Contribution (+/-): 0.1197 % / 1.7943 %
||T1||/||T2|| : 7.1588
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 | | 0.979674 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.102697 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8041 %
Double Excitation Contribution (+/-): 1.7701 % / 71.4259 %
||T1||/||T2|| : 0.6051
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 | | 0.353698 |
| 1 3 | 2 1 | 9 | | -0.287749 |
| 1 3 | 6 1 | 13 | | -0.213532 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.798903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.103545
Printed all double excitations greater than 0.171109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0214 %
Double Excitation Contribution (+/-): 0.1884 % / 3.7902 %
||T1||/||T2|| : 4.9127
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 | | 0.959472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.079670 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.044052 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.146198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039893
*******************************************************************************
--------------------------
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 0.6570846872 17.8801838828
2 0.8415804419 22.9005687480
3 0.8450054963 22.9937692198
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.555437059000383
@@ 4 2 -459.370941304341386
@@ 4 3 -459.367516249919220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4732 %
Double Excitation Contribution : 99.5268 %
||T1||/||T2|| : 0.0690
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 | | -0.038850 |
| 2 3 | 2 1 | 7 | | -0.029197 |
| 3 2 | 1 1 | 3 | | -0.038850 |
| 3 2 | 2 1 | 4 | | -0.029197 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.951952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.013758
Printed all double excitations greater than 0.199526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7449 %
Double Excitation Contribution : 3.2551 %
||T1||/||T2|| : 5.4517
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 | | -0.695472 |
| 3 2 | 1 1 | 3 | | 0.695472 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039551 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039551 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039551 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7811 %
Double Excitation Contribution : 3.2189 %
||T1||/||T2|| : 5.4833
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 | | 0.695397 |
| 3 2 | 1 1 | 3 | | 0.695397 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037878 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037878 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.044197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035883
*******************************************************************************
--------------------------
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 0.6015498262 16.3690034413
2 0.8062956895 21.9404217936
3 0.8443642192 22.9763191822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.610971920067584
@@ 4 2 -459.406226056745197
@@ 4 3 -459.368157527020628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2810 %
Double Excitation Contribution (+/-): 0.2682 % / 98.4508 %
||T1||/||T2|| : 0.1139
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 | | -0.063574 |
| 2 3 | 2 1 | 7 | | -0.048576 |
| 3 2 | 1 1 | 3 | | 0.063574 |
| 3 2 | 2 1 | 4 | | 0.048576 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.946466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.022637
Printed all double excitations greater than 0.198715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2705 %
Double Excitation Contribution (+/-): 0.1000 % / 0.6295 %
||T1||/||T2|| : 11.6655
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 | | 0.703295 |
| 3 2 | 1 1 | 3 | | 0.703295 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018985 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0283 %
Double Excitation Contribution (+/-): 0.1278 % / 0.8439 %
||T1||/||T2|| : 10.0949
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 | | 0.703483 |
| 3 2 | 1 1 | 3 | | -0.703483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013950 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005483 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013011 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007281 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005483 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006173 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007281 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004142 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006173 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013011 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004142 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009485 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004515 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.012934 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007094 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007623 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005147 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011759 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009128 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006076 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011759 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004261 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005135 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009412 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006552 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006076 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011759 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009485 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004515 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.012934 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007094 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007623 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005147 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004261 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005135 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009412 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006552 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011759 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009128 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004948 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.018887 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010250 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.009083 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.015726 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005284 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004948 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.005409 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009065 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006722 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006493 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016985 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.009083 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005284 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004948 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.005409 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004948 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004667 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009107 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004905 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004374 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004667 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.009629 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009065 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004026 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009065 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.004623 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009107 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005372 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.009629 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008651 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006722 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006722 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009065 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006722 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016985 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006493 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005292 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004905 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.005813 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004026 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006981 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006544 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015399 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004715 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006076 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015399 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004715 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007177 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004132 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005723 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004185 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004920 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015399 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007447 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.015109 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016518 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005245 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004086 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005758 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004135 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006076 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015399 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004715 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004715 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004034 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005723 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004185 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004920 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004862 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007728 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007447 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004034 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.015109 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016518 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004862 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005245 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004086 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005758 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007728 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007177 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004132 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.003943
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 : -460.2125217462357796
Iter. 1: Coupled cluster CC3 energy : -460.2152653010816152
Iter. 2: Coupled cluster CC3 energy : -460.2155451125151444
Iter. 3: Coupled cluster CC3 energy : -460.2156998143649389
Iter. 4: Coupled cluster CC3 energy : -460.2157101839907227
Iter. 5: Coupled cluster CC3 energy : -460.2157081627881325
Iter. 6: Coupled cluster CC3 energy : -460.2157072307992394
Iter. 7: Coupled cluster CC3 energy : -460.2157070108036123
Iter. 8: Coupled cluster CC3 energy : -460.2157070167183406
CC3 energy converged to within 0.10D-07 is -460.215707016718
Final 2-norm of the CC vector function: 1.18152613D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2125217462
Total CC3 energy: -460.2157070167
+--------------------------------------------+
! 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= 0.709420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764041705 10.2424785025
2 0.5652892680 15.3823034610
3 0.6601519671 17.9636488128
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.839302846187479
@@ 1 2 -459.650417748731229
@@ 1 3 -459.555555049652469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4188 %
Double Excitation Contribution : 5.5812 %
||T1||/||T2|| : 4.1131
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 | | 0.958808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057161 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.155141 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048804 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7381 %
Double Excitation Contribution : 66.2619 %
||T1||/||T2|| : 0.7136
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 | | 0.539592 |
| 1 1 | 1 2 | 9 | | 0.137107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.375328 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.431866 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.431866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.116169
Printed all double excitations greater than 0.162803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0788 %
Double Excitation Contribution : 72.9212 %
||T1||/||T2|| : 0.6094
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 | | 0.430574 |
| 1 1 | 1 2 | 9 | | 0.211421 |
| 1 1 | 2 2 | 10 | | -0.109762 |
| 1 1 | 6 2 | 14 | | -0.133436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.508689 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.212812 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.401785 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.401785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.104075
Printed all double excitations greater than 0.170788
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= 0.660152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376543 10.246257
2 0.566603 15.418065
3 0.661205 17.992305
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= 0.661205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376540 10.246186
2 0.566582 15.417475
3 0.661186 17.991786
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.554521017649847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
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 | | 0.958889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056982 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.154763 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048780 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2846 %
Double Excitation Contribution : 65.7154 %
||T1||/||T2|| : 0.7223
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 | | 0.544210 |
| 1 1 | 1 2 | 9 | | 0.137477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.375865 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.428037 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.428037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.117106
Printed all double excitations greater than 0.162130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7631 %
Double Excitation Contribution : 73.2369 %
||T1||/||T2|| : 0.6045
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 | | 0.427607 |
| 1 1 | 1 2 | 9 | | 0.210117 |
| 1 1 | 2 2 | 10 | | -0.110268 |
| 1 1 | 6 2 | 14 | | -0.133237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.506789 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.212242 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.404780 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.404780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.103466
Printed all double excitations greater than 0.171157
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= 0.566582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376787 10.252885
2 0.568901 15.480593
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= 0.568901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376781 10.252744
2 0.568863 15.479540
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.646844360986051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4625 %
Double Excitation Contribution : 5.5375 %
||T1||/||T2|| : 4.1302
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 | | 0.959017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056616 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.154185 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048717 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2770 %
Double Excitation Contribution : 64.7230 %
||T1||/||T2|| : 0.7383
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 | | 0.552517 |
| 1 1 | 1 2 | 9 | | 0.138128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.376833 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.421048 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.421048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9060
Printed all single excitations greater than 0.118789
Printed all double excitations greater than 0.160901
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377241 10.265245
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377240 10.265221
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 -459.838467059972459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5183 %
Double Excitation Contribution : 5.4817 %
||T1||/||T2|| : 4.1524
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 | | 0.959281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056083 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.152843 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048602 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
--------------------------
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= 0.706030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2074067794 5.6438255618
2 0.6153796000 16.7453307298
3 0.7046520010 19.1745563343
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.008300237325898
@@ 1 2 -459.600327416747405
@@ 1 3 -459.511055015688726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4427 %
||T1||/||T2|| : 13.5497
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 | | 0.976635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021615 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020924 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019319 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3126 %
Double Excitation Contribution (+/-): 0.1224 % / 4.5650 %
||T1||/||T2|| : 4.5093
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 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.103390 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044664 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049963 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056501 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056501 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049963 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056501 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.1409 % / 0.9633 %
||T1||/||T2|| : 9.4639
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 | | 0.973052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026159 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.056394 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
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= 0.704652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207407 5.643835
2 0.615379 16.745317
3 0.704653 19.174575
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 -459.511054340997759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4427 %
||T1||/||T2|| : 13.5497
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 | | 0.976635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021615 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020924 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019319 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3126 %
Double Excitation Contribution (+/-): 0.1224 % / 4.5650 %
||T1||/||T2|| : 4.5093
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 | | 0.924226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.103390 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044664 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049963 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056501 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056501 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049963 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056501 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.1409 % / 0.9632 %
||T1||/||T2|| : 9.4639
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 | | 0.973052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026159 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.056393 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
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= 0.615379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207454 5.645102
2 0.615645 16.752542
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= 0.615645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207454 5.645100
2 0.615645 16.752545
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 -459.600062303021787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.0989 % / 0.4416 %
||T1||/||T2|| : 13.5653
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 | | 0.976634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021533 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020886 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016198 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019302 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3476 %
Double Excitation Contribution (+/-): 0.1217 % / 4.5307 %
||T1||/||T2|| : 4.5271
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 | | 0.924373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.102703 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044472 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049924 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056311 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056311 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049924 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056311 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207646 5.650340
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207646 5.650339
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 -460.008060864554636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4644 %
Double Excitation Contribution (+/-): 0.0983 % / 0.4372 %
||T1||/||T2|| : 13.6279
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 | | 0.976619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021218 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020739 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016143 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019234 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
*******************************************************************************
--------------------------
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= 0.669248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741852242 4.7398210601
2 0.5850494475 15.9200052983
3 0.6570783067 17.8800102592
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.041521792493029
@@ 2 2 -459.630657569199627
@@ 2 3 -459.558628710035521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7857 %
Double Excitation Contribution : 11.2143 %
||T1||/||T2|| : 2.8138
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 | | 0.934025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.274229 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068365 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188452
Printed all double excitations greater than 0.066975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3589 %
Double Excitation Contribution : 88.6411 %
||T1||/||T2|| : 0.3580
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 | | 0.273973 |
| 1 2 | 2 1 | 8 | | -0.158419 |
| 1 2 | 6 1 | 12 | | -0.103125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.067406
Printed all double excitations greater than 0.188299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2520 %
Double Excitation Contribution : 14.7480 %
||T1||/||T2|| : 2.4043
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 | | 0.916694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.238317 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.082445 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.198299 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.103196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184664
Printed all double excitations greater than 0.076806
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= 0.657078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174220 4.740768
2 0.585318 15.927302
3 0.657114 17.880987
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.558592829482791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7988 %
Double Excitation Contribution : 11.2012 %
||T1||/||T2|| : 2.8156
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 | | 0.934098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.274014 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068350 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188466
Printed all double excitations greater than 0.066936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3780 %
Double Excitation Contribution : 88.6220 %
||T1||/||T2|| : 0.3583
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 | | 0.273880 |
| 1 2 | 2 1 | 8 | | -0.159159 |
| 1 2 | 6 1 | 12 | | -0.103151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.067463
Printed all double excitations greater than 0.188279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2207 %
Double Excitation Contribution : 14.7793 %
||T1||/||T2|| : 2.4013
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 | | 0.916535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.239384 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.082350 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.197858 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.103198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184630
Printed all double excitations greater than 0.076888
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= 0.585318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174420 4.746204
2 0.586839 15.968699
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= 0.586839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174416 4.746099
2 0.586807 15.967844
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.628899538391465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8714 %
Double Excitation Contribution : 11.1286 %
||T1||/||T2|| : 2.8259
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 | | 0.934498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.272820 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068264 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188543
Printed all double excitations greater than 0.066719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4912 %
Double Excitation Contribution : 88.5088 %
||T1||/||T2|| : 0.3603
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 | | 0.273383 |
| 1 2 | 2 1 | 8 | | -0.163351 |
| 1 2 | 6 1 | 12 | | -0.103358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.067797
Printed all double excitations greater than 0.188158
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175416 4.773305
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175414 4.773249
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.040293336719969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2119 %
Double Excitation Contribution : 10.7881 %
||T1||/||T2|| : 2.8757
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 | | 0.936371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.267182 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067818 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.070358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065691
*******************************************************************************
--------------------------
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= 0.652740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585312877 4.3138557797
2 0.5339017743 14.5282063096
3 0.6464547119 17.5909275392
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.057175728988113
@@ 2 2 -459.681805242463724
@@ 2 3 -459.569252304842053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6258 %
Double Excitation Contribution (+/-): 0.1285 % / 2.2456 %
||T1||/||T2|| : 6.4125
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 | | 0.976920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.120083 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.030817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9829 %
Double Excitation Contribution (+/-): 1.6134 % / 75.4036 %
||T1||/||T2|| : 0.5463
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 | | 0.394009 |
| 1 2 | 2 1 | 8 | | -0.147188 |
| 1 2 | 6 1 | 12 | | -0.203082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.830450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.095881
Printed all double excitations greater than 0.175519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5794 %
Double Excitation Contribution (+/-): 0.4424 % / 2.9782 %
||T1||/||T2|| : 5.3136
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 | | 0.964073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.081212 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054814 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.113161 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036990
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= 0.646455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158541 4.314109
2 0.534047 14.532171
3 0.646468 17.591282
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.569239275652478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6271 %
Double Excitation Contribution (+/-): 0.1285 % / 2.2443 %
||T1||/||T2|| : 6.4143
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 | | 0.976928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.120029 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9853 %
Double Excitation Contribution (+/-): 1.6141 % / 75.4006 %
||T1||/||T2|| : 0.5463
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 | | 0.393916 |
| 1 2 | 2 1 | 8 | | -0.147452 |
| 1 2 | 6 1 | 12 | | -0.203110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.830408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.095886
Printed all double excitations greater than 0.175516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5806 %
Double Excitation Contribution (+/-): 0.4414 % / 2.9780 %
||T1||/||T2|| : 5.3146
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 | | 0.964086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.081326 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054741 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.113086 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036983
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= 0.534047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158773 4.320424
2 0.536521 14.599488
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= 0.536521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158770 4.320344
2 0.536473 14.598170
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.679234140318499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6524 %
Double Excitation Contribution (+/-): 0.1280 % / 2.2196 %
||T1||/||T2|| : 6.4496
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 | | 0.977082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.119111 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0366 %
Double Excitation Contribution (+/-): 1.6246 % / 75.3388 %
||T1||/||T2|| : 0.5471
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 | | 0.392447 |
| 1 2 | 2 1 | 8 | | -0.151952 |
| 1 2 | 6 1 | 12 | | -0.203887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.829567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.095993
Printed all double excitations greater than 0.175458
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159442 4.338647
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159442 4.338639
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 -460.056264946347085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7201 %
Double Excitation Contribution (+/-): 0.1266 % / 2.1533 %
||T1||/||T2|| : 6.5469
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 | | 0.977487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.116621 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030199
*******************************************************************************
--------------------------
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= 0.669248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1741852242 4.7398210601
2 0.5850494475 15.9200052983
3 0.6570783067 17.8800102592
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.041521792493029
@@ 3 2 -459.630657569199627
@@ 3 3 -459.558628710035521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7857 %
Double Excitation Contribution : 11.2143 %
||T1||/||T2|| : 2.8138
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 | | 0.934025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068365 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.274229 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188452
Printed all double excitations greater than 0.066975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3589 %
Double Excitation Contribution : 88.6411 %
||T1||/||T2|| : 0.3580
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 | | 0.273973 |
| 1 3 | 2 1 | 9 | | -0.158419 |
| 1 3 | 6 1 | 13 | | -0.103125 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.067406
Printed all double excitations greater than 0.188299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2520 %
Double Excitation Contribution : 14.7480 %
||T1||/||T2|| : 2.4043
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 | | 0.916694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.198299 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.103196 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.238317 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.082445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184664
Printed all double excitations greater than 0.076806
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= 0.657078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174220 4.740768
2 0.585318 15.927302
3 0.657114 17.880987
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.558592829482791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7988 %
Double Excitation Contribution : 11.2012 %
||T1||/||T2|| : 2.8156
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 | | 0.934098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068350 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.274014 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.188466
Printed all double excitations greater than 0.066936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3780 %
Double Excitation Contribution : 88.6220 %
||T1||/||T2|| : 0.3583
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 | | 0.273880 |
| 1 3 | 2 1 | 9 | | -0.159159 |
| 1 3 | 6 1 | 13 | | -0.103151 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.067463
Printed all double excitations greater than 0.188279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2207 %
Double Excitation Contribution : 14.7793 %
||T1||/||T2|| : 2.4013
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 | | 0.916535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.197858 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.103198 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.239384 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.082350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184630
Printed all double excitations greater than 0.076888
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= 0.585318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174420 4.746204
2 0.586839 15.968699
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= 0.586839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174416 4.746099
2 0.586807 15.967844
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.628899538391465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8714 %
Double Excitation Contribution : 11.1286 %
||T1||/||T2|| : 2.8259
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 | | 0.934498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068264 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.272820 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188543
Printed all double excitations greater than 0.066719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4912 %
Double Excitation Contribution : 88.5088 %
||T1||/||T2|| : 0.3603
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 | | 0.273383 |
| 1 3 | 2 1 | 9 | | -0.163351 |
| 1 3 | 6 1 | 13 | | -0.103358 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.067797
Printed all double excitations greater than 0.188158
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175416 4.773305
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175414 4.773249
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.040293336719969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2119 %
Double Excitation Contribution : 10.7881 %
||T1||/||T2|| : 2.8757
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 | | 0.936371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067818 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.267182 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.070358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065691
*******************************************************************************
--------------------------
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= 0.652740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585312877 4.3138557797
2 0.5339017743 14.5282063096
3 0.6464547119 17.5909275392
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.057175728988113
@@ 3 2 -459.681805242463724
@@ 3 3 -459.569252304842053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6258 %
Double Excitation Contribution (+/-): 0.1285 % / 2.2456 %
||T1||/||T2|| : 6.4125
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 | | 0.976920 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.120083 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.030817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9829 %
Double Excitation Contribution (+/-): 1.6134 % / 75.4036 %
||T1||/||T2|| : 0.5463
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 | | 0.394009 |
| 1 3 | 2 1 | 9 | | -0.147188 |
| 1 3 | 6 1 | 13 | | -0.203082 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.830450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.095881
Printed all double excitations greater than 0.175519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5794 %
Double Excitation Contribution (+/-): 0.4424 % / 2.9782 %
||T1||/||T2|| : 5.3136
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 | | 0.964073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054814 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.113161 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045644 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.081212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036990
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= 0.646455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158541 4.314109
2 0.534047 14.532171
3 0.646468 17.591282
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.569239275652478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6271 %
Double Excitation Contribution (+/-): 0.1285 % / 2.2443 %
||T1||/||T2|| : 6.4143
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 | | 0.976928 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.120029 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9853 %
Double Excitation Contribution (+/-): 1.6141 % / 75.4006 %
||T1||/||T2|| : 0.5463
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 | | 0.393916 |
| 1 3 | 2 1 | 9 | | -0.147452 |
| 1 3 | 6 1 | 13 | | -0.203110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.830408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.095886
Printed all double excitations greater than 0.175516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5806 %
Double Excitation Contribution (+/-): 0.4414 % / 2.9780 %
||T1||/||T2|| : 5.3146
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 | | 0.964086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054741 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.113086 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045634 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.081326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036983
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= 0.534047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158773 4.320424
2 0.536521 14.599488
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= 0.536521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158770 4.320344
2 0.536473 14.598170
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.679234140318499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6524 %
Double Excitation Contribution (+/-): 0.1280 % / 2.2196 %
||T1||/||T2|| : 6.4496
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 | | 0.977082 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.119111 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0366 %
Double Excitation Contribution (+/-): 1.6246 % / 75.3388 %
||T1||/||T2|| : 0.5471
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 | | 0.392447 |
| 1 3 | 2 1 | 9 | | -0.151952 |
| 1 3 | 6 1 | 13 | | -0.203887 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.829567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.095993
Printed all double excitations greater than 0.175458
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159442 4.338647
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159442 4.338639
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 -460.056264946347028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7201 %
Double Excitation Contribution (+/-): 0.1266 % / 2.1533 %
||T1||/||T2|| : 6.5469
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 | | 0.977487 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.116621 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030199
*******************************************************************************
--------------------------
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= 0.845005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561761988 15.1343242335
2 0.8391299494 22.8338874540
3 0.8423232316 22.9207810831
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.659530817934467
@@ 4 2 -459.376577067362007
@@ 4 3 -459.373383785152498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution : 99.8262 %
||T1||/||T2|| : 0.0417
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 | | -0.019590 |
| 2 3 | 2 1 | 7 | | -0.021975 |
| 3 2 | 1 1 | 3 | | -0.019590 |
| 3 2 | 2 1 | 4 | | -0.021975 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008338
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution : 3.5250 %
||T1||/||T2|| : 5.2316
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 | | -0.694513 |
| 3 2 | 1 1 | 3 | | 0.694513 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5431 %
Double Excitation Contribution : 3.4569 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694614 |
| 3 2 | 1 1 | 3 | | 0.694614 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038508 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
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= 0.842323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556326 15.138402
2 0.839132 22.833950
3 0.842326 22.920860
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 -459.373380872855989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1740 %
Double Excitation Contribution : 99.8260 %
||T1||/||T2|| : 0.0418
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 | | -0.019612 |
| 2 3 | 2 1 | 7 | | -0.021978 |
| 3 2 | 1 1 | 3 | | -0.019612 |
| 3 2 | 2 1 | 4 | | -0.021978 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008343
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution : 3.5250 %
||T1||/||T2|| : 5.2316
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 | | -0.694513 |
| 3 2 | 1 1 | 3 | | 0.694513 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5431 %
Double Excitation Contribution : 3.4569 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694614 |
| 3 2 | 1 1 | 3 | | 0.694614 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038508 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
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= 0.839132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556504 15.143231
2 0.839135 22.834024
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 -459.376572040286305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1742 %
Double Excitation Contribution : 99.8258 %
||T1||/||T2|| : 0.0418
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 | | -0.019624 |
| 2 3 | 2 1 | 7 | | -0.021986 |
| 3 2 | 1 1 | 3 | | -0.019624 |
| 3 2 | 2 1 | 4 | | -0.021986 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.008347
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4750 %
Double Excitation Contribution : 3.5250 %
||T1||/||T2|| : 5.2316
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 | | -0.694513 |
| 3 2 | 1 1 | 3 | | 0.694513 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569944 15.508961
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569391 15.493928
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569414 15.494551
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.646292723660679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1965 %
Double Excitation Contribution : 99.8035 %
||T1||/||T2|| : 0.0444
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 | | -0.021586 |
| 2 3 | 2 1 | 7 | | -0.022677 |
| 3 2 | 1 1 | 3 | | -0.021586 |
| 3 2 | 2 1 | 4 | | -0.022677 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.964706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.008867
Printed all double excitations greater than 0.199803
*******************************************************************************
--------------------------
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= 0.844364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4995475634 13.5933806793
2 0.8036873419 21.8694450448
3 0.8417445272 22.9050337360
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.716159453300008
@@ 4 2 -459.412019674831811
@@ 4 3 -459.373962489527514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4660 %
Double Excitation Contribution (+/-): 0.1975 % / 99.3365 %
||T1||/||T2|| : 0.0684
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 | | -0.032199 |
| 2 3 | 2 1 | 7 | | -0.035924 |
| 3 2 | 1 1 | 3 | | 0.032199 |
| 3 2 | 2 1 | 4 | | 0.035924 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.965000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.013652
Printed all double excitations greater than 0.199533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1867 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7088 %
||T1||/||T2|| : 11.0433
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 | | 0.703021 |
| 3 2 | 1 1 | 3 | | 0.703021 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.1784 % / 0.9328 %
||T1||/||T2|| : 9.4333
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 | | 0.703058 |
| 3 2 | 1 1 | 3 | | -0.703058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013919 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005561 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013253 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007571 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005561 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006237 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007571 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006237 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013253 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.010180 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005212 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.016626 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007203 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008048 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005173 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011806 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009229 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005975 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011806 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004344 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004745 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005557 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009585 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006635 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005975 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011806 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.010180 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005212 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.016626 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007203 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008048 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004745 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005173 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004344 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005557 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009585 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006635 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011806 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009229 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.013271 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.019050 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006855 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.013378 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.020837 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007691 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008168 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009016 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006596 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006452 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016999 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006855 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.013378 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007691 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008168 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004879 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010448 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005670 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004761 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004879 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010444 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009016 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009016 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005884 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010448 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005305 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010444 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009178 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006596 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006596 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009016 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006596 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016999 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006452 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.006060 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005670 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006006 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006927 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006217 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015709 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004823 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005975 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004823 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004389 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007743 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004362 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005792 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004299 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005123 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015709 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007559 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017249 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016670 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006352 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004220 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005957 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004218 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005975 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015709 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004823 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004823 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005792 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004299 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005123 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004925 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007421 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007559 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017249 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016670 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004925 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006352 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004220 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005957 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007421 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004389 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007743 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004362 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.004217
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= 0.841745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499699 13.597503
2 0.803689 21.869492
3 0.841746 22.905085
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 -459.373960601536851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4666 %
Double Excitation Contribution (+/-): 0.1976 % / 99.3358 %
||T1||/||T2|| : 0.0685
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 | | -0.032234 |
| 2 3 | 2 1 | 7 | | -0.035939 |
| 3 2 | 1 1 | 3 | | 0.032234 |
| 3 2 | 2 1 | 4 | | 0.035939 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.013662
Printed all double excitations greater than 0.199533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1867 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7088 %
||T1||/||T2|| : 11.0433
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 | | 0.703021 |
| 3 2 | 1 1 | 3 | | 0.703021 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8887 %
Double Excitation Contribution (+/-): 0.1784 % / 0.9329 %
||T1||/||T2|| : 9.4332
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 | | 0.703058 |
| 3 2 | 1 1 | 3 | | -0.703058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013919 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005561 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013253 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007571 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005561 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006237 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007571 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006237 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013253 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.010180 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005212 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.016626 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007203 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008048 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005173 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011806 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009229 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005975 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011806 |
| 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004344 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004745 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005557 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009585 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006635 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005975 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011806 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.010180 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005212 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.016626 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007203 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008048 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004745 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005173 |
| 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004344 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005557 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009585 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006635 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011806 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009229 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.013280 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.019050 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006855 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.013378 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.020837 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007691 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008167 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009016 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006596 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006452 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016999 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006855 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.013378 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007691 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008167 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004879 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010448 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005669 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004761 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004879 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010444 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009016 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009016 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005884 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010448 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005305 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010444 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009178 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006596 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006596 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009016 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006596 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016999 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006452 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.006060 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005669 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006006 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006927 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006217 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015709 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004823 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005975 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004823 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004389 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007743 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004362 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005792 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004299 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005123 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015709 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007560 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017249 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016670 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006352 |
| 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004220 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005957 |
| 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004218 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005975 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015709 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004823 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004823 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005792 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004299 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005123 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004925 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007421 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007560 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017249 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016670 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004925 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006352 |
| 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004220 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005957 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007421 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004389 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007743 |
| 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004362 |
| 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.004217
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= 0.803689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501846 13.655914
2 0.803714 21.870167
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.411993128237611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4757 %
Double Excitation Contribution (+/-): 0.1991 % / 99.3252 %
||T1||/||T2|| : 0.0691
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 | | -0.032715 |
| 2 3 | 2 1 | 7 | | -0.036135 |
| 3 2 | 1 1 | 3 | | 0.032715 |
| 3 2 | 2 1 | 4 | | 0.036135 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.013794
Printed all double excitations greater than 0.199524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1867 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7088 %
||T1||/||T2|| : 11.0433
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 | | 0.703021 |
| 3 2 | 1 1 | 3 | | 0.703021 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018037
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515976 14.040429
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515410 14.025022
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515433 14.025640
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.700274215365482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5415 %
Double Excitation Contribution (+/-): 0.2078 % / 99.2507 %
||T1||/||T2|| : 0.0738
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 | | -0.036209 |
| 2 3 | 2 1 | 7 | | -0.037333 |
| 3 2 | 1 1 | 3 | | 0.036209 |
| 3 2 | 2 1 | 4 | | 0.037333 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.962137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.014717
Printed all double excitations greater than 0.199458
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0414809343
Total MP2 energy: -460.1936124879
Total CC2 energy: -460.1944426274
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3827438 | 10.41499 | 84002.554 | 97.67 |
| ^1A1 | 2 | 0.7132639 | 19.40890 | 156543.334 | 89.87 |
| ^1A1 | 3 | 0.8018109 | 21.81839 | 175977.161 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2048162 | 5.57333 | 44951.959 | 99.64 |
| ^3A1 | 2 | 0.6542223 | 17.80229 | 143585.193 | 98.73 |
| ^3A1 | 3 | 0.7066715 | 19.22951 | 155096.457 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1894536 | 5.15530 | 41580.264 | 96.06 |
| ^1B1 | 2 | 0.6652165 | 18.10146 | 145998.147 | 94.43 |
| ^1B1 | 3 | 0.8214328 | 22.35232 | 180283.661 | 97.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1673618 | 4.55415 | 36731.678 | 99.07 |
| ^3B1 | 2 | 0.6534781 | 17.78204 | 143421.857 | 98.24 |
| ^3B1 | 3 | 0.7854282 | 21.37259 | 172381.572 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1894536 | 5.15530 | 41580.264 | 96.06 |
| ^1B2 | 2 | 0.6652165 | 18.10146 | 145998.147 | 94.43 |
| ^1B2 | 3 | 0.8214328 | 22.35232 | 180283.661 | 97.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1673618 | 4.55415 | 36731.678 | 99.07 |
| ^3B2 | 2 | 0.6534781 | 17.78204 | 143421.857 | 98.24 |
| ^3B2 | 3 | 0.7854282 | 21.37259 | 172381.572 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8496609 | 23.12045 | 186479.021 | 98.47 |
| ^1A2 | 2 | 0.8506853 | 23.14832 | 186703.836 | 98.34 |
| ^1A2 | 3 | 0.9613111 | 26.15861 | 210983.408 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8114919 | 22.08182 | 178101.887 | 99.61 |
| ^3A2 | 2 | 0.8527194 | 23.20368 | 187150.275 | 99.52 |
| ^3A2 | 3 | 0.9213993 | 25.07255 | 202223.770 | 99.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8116988236
2 ^1A1 -459.4811787113
3 ^1A1 -459.3926316793
1 ^3A1 -459.9896264317
2 ^3A1 -459.5402203425
3 ^3A1 -459.4877711675
1 ^1B1 -460.0049890034
2 ^1B1 -459.5292261192
3 ^1B1 -459.3730098206
1 ^3B1 -460.0270807869
2 ^3B1 -459.5409645583
3 ^3B1 -459.4090143874
1 ^1B2 -460.0049890034
2 ^1B2 -459.5292261192
3 ^1B2 -459.3730098206
1 ^3B2 -460.0270807869
2 ^3B2 -459.5409645583
3 ^3B2 -459.4090143874
1 ^1A2 -459.3447816817
2 ^1A2 -459.3437573480
3 ^1A2 -459.2331314792
1 ^3A2 -459.3829507150
2 ^3A2 -459.3417232225
3 ^3A2 -459.2730433249
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.1944426274
Total CCSD energy: -460.2125217462
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3809003 | 10.36483 | 83597.959 | 95.19 |
| ^1A1 | 2 | 0.6101998 | 16.60438 | 133923.371 | 57.38 |
| ^1A1 | 3 | 0.7094199 | 19.30430 | 155699.672 | 12.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2070485 | 5.63408 | 45441.897 | 99.49 |
| ^3A1 | 2 | 0.6204230 | 16.88257 | 136167.116 | 96.13 |
| ^3A1 | 3 | 0.7060295 | 19.21204 | 154955.568 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1801533 | 4.90222 | 39539.073 | 90.95 |
| ^1B1 | 2 | 0.6321896 | 17.20275 | 138749.574 | 25.32 |
| ^1B1 | 3 | 0.6692481 | 18.21117 | 146882.985 | 63.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1627345 | 4.42823 | 35716.090 | 98.09 |
| ^3B1 | 2 | 0.5863810 | 15.95624 | 128695.759 | 26.80 |
| ^3B1 | 3 | 0.6527405 | 17.76197 | 143259.970 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1801533 | 4.90222 | 39539.073 | 90.95 |
| ^1B2 | 2 | 0.6321896 | 17.20275 | 138749.574 | 25.32 |
| ^1B2 | 3 | 0.6692481 | 18.21117 | 146882.985 | 63.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1627345 | 4.42823 | 35716.090 | 98.09 |
| ^3B2 | 2 | 0.5863810 | 15.95624 | 128695.759 | 26.80 |
| ^3B2 | 3 | 0.6527405 | 17.76197 | 143259.970 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6570847 | 17.88018 | 144213.418 | 0.47 |
| ^1A2 | 2 | 0.8415804 | 22.90057 | 184705.556 | 96.74 |
| ^1A2 | 3 | 0.8450055 | 22.99377 | 185457.268 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6015498 | 16.36900 | 132024.925 | 1.28 |
| ^3A2 | 2 | 0.8062957 | 21.94042 | 176961.448 | 99.27 |
| ^3A2 | 3 | 0.8443642 | 22.97632 | 185316.524 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8316214142
2 ^1A1 -459.6023219619
3 ^1A1 -459.5031018366
1 ^3A1 -460.0054732277
2 ^3A1 -459.5920987079
3 ^3A1 -459.5064922247
1 ^1B1 -460.0323684711
2 ^1B1 -459.5803321641
3 ^1B1 -459.5432736185
1 ^3B1 -460.0497872664
2 ^3B1 -459.6261407185
3 ^3B1 -459.5597812885
1 ^1B2 -460.0323684711
2 ^1B2 -459.5803321641
3 ^1B2 -459.5432736185
1 ^3B2 -460.0497872664
2 ^3B2 -459.6261407185
3 ^3B2 -459.5597812885
1 ^1A2 -459.5554370590
2 ^1A2 -459.3709413043
3 ^1A2 -459.3675162499
1 ^3A2 -459.6109719201
2 ^3A2 -459.4062260567
3 ^3A2 -459.3681575270
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2125217462
Total CC3 energy: -460.2157070167
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3772400 | 10.26522 | 82794.600 | 94.52 |
| ^1A1 | 2 | 0.5688627 | 15.47954 | 124850.921 | 35.28 |
| ^1A1 | 3 | 0.6611860 | 17.99179 | 145113.552 | 26.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2076462 | 5.65034 | 45573.062 | 99.46 |
| ^3A1 | 2 | 0.6156447 | 16.75254 | 135118.395 | 95.35 |
| ^3A1 | 3 | 0.7046527 | 19.17457 | 154653.385 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1754137 | 4.77325 | 38498.852 | 89.21 |
| ^1B1 | 2 | 0.5868075 | 15.96784 | 128789.354 | 11.49 |
| ^1B1 | 3 | 0.6571142 | 17.88099 | 144219.893 | 85.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1594421 | 4.33864 | 34993.489 | 97.72 |
| ^3B1 | 2 | 0.5364729 | 14.59817 | 117742.186 | 23.04 |
| ^3B1 | 3 | 0.6464677 | 17.59128 | 141883.268 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1754137 | 4.77325 | 38498.852 | 89.21 |
| ^1B2 | 2 | 0.5868075 | 15.96784 | 128789.354 | 11.49 |
| ^1B2 | 3 | 0.6571142 | 17.88099 | 144219.893 | 85.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1594421 | 4.33864 | 34993.489 | 97.72 |
| ^3B2 | 2 | 0.5364729 | 14.59817 | 117742.186 | 23.04 |
| ^3B2 | 3 | 0.6464677 | 17.59128 | 141883.268 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5694143 | 15.49455 | 124971.991 | 0.20 |
| ^1A2 | 2 | 0.8391350 | 22.83402 | 184168.838 | 96.48 |
| ^1A2 | 3 | 0.8423261 | 22.92086 | 184869.218 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5154328 | 14.02564 | 113124.423 | 0.54 |
| ^3A2 | 2 | 0.8037139 | 21.87017 | 176394.808 | 99.19 |
| ^3A2 | 3 | 0.8417464 | 22.90509 | 184741.982 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8384670600
2 ^1A1 -459.6468443610
3 ^1A1 -459.5545210176
1 ^3A1 -460.0080608646
2 ^3A1 -459.6000623030
3 ^3A1 -459.5110543410
1 ^1B1 -460.0402933367
2 ^1B1 -459.6288995384
3 ^1B1 -459.5585928295
1 ^3B1 -460.0562649463
2 ^3B1 -459.6792341403
3 ^3B1 -459.5692392757
1 ^1B2 -460.0402933367
2 ^1B2 -459.6288995384
3 ^1B2 -459.5585928295
1 ^3B2 -460.0562649463
2 ^3B2 -459.6792341403
3 ^3B2 -459.5692392757
1 ^1A2 -459.6462927237
2 ^1A2 -459.3765720403
3 ^1A2 -459.3733808729
1 ^3A2 -459.7002742154
2 ^3A2 -459.4119931282
3 ^3A2 -459.3739606015
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 166.201 68.581
Date and time (Linux) : Thu Jan 16 08:12:35 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 9 seconds
Date and time (Linux) : Thu Jan 16 08:12:35 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink