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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:20:28 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 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 -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 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 -1.43770643 -3.65428500 -12.18938271
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: 0.06 seconds
Total wall time used in HERMIT: 0.03 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
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
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 08:20:28 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.002091792 9.91D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003857
@ MULPOP H 0.05; Cl -0.05;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.057080027 2.05D-01 -5.50D-02 5 2 2 0
Virial theorem: -V/T = 2.000164
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.060962484 5.80D-02 -3.88D-03 5 2 2 0
Virial theorem: -V/T = 2.000919
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.061375225 1.45D-02 -4.13D-04 5 2 2 0
Virial theorem: -V/T = 2.000706
@ MULPOP H 0.21; Cl -0.21;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.061414843 2.98D-03 -3.96D-05 5 2 2 0
Virial theorem: -V/T = 2.000728
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.061416369 6.81D-04 -1.53D-06 5 2 2 0
Virial theorem: -V/T = 2.000733
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.061416419 6.16D-05 -5.01D-08 5 2 2 0
Virial theorem: -V/T = 2.000735
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.061416420 9.62D-06 -5.11D-10 5 2 2 0
Virial theorem: -V/T = 2.000735
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.061416420 9.26D-07 -1.08D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.061416419523 9.26D-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 -104.85695518 -10.57455789 -8.04290938 -1.07759938 -0.56741328
0.07757038 0.52248723 0.72166612 0.83153606 0.98545405
1.16023907 2.10620022 3.17688196
2 B1 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073
3 B2 -8.03967635 -0.46632735 0.75194234 0.91218750 1.57784073
4 A2 0.98545405
E(LUMO) : 0.07757038 au (symmetry 1)
- E(HOMO) : -0.46632735 au (symmetry 2)
------------------------------------------
gap : 0.54389774 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: -460.061416419523
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.923485385041
@ Final gradient norm: 0.000000925861
Date and time (Linux) : Thu Jan 16 08:20:28 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 0.0004 -0.1922 -0.5974 -0.4895 1.9110
2 H :s 0.0000 0.0005 -0.0005 0.0744 0.1316 -0.8619 -2.1806
3 H :pz -0.0000 -0.0002 0.0003 -0.0190 -0.0354 0.0066 0.0241
4 Cl :s -1.0000 -0.0000 -0.0000 0.0006 -0.0013 -0.0105 0.0044
5 Cl :s -0.0001 1.0013 -0.0044 0.0066 -0.0018 -0.0583 0.0223
6 Cl :s -0.0008 0.0084 0.0024 -0.9453 0.2203 0.1491 0.0274
7 Cl :s -0.0002 0.0015 -0.0007 -0.0030 0.0867 0.5300 0.1654
8 Cl :pz 0.0000 -0.0050 -1.0001 -0.0025 -0.0058 0.0081 -0.0072
9 Cl :pz -0.0000 -0.0010 -0.0001 0.0437 0.7423 -0.5275 0.1465
10 Cl :pz 0.0000 0.0010 0.0011 -0.0103 -0.0510 -0.4526 -0.0468
11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743
12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0016 0.0100 0.0003 -0.0743
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0073 -0.0363 -0.0413 0.2061
Orbital 8 9 10 11 12 13
1 H :s -0.0037 0.4003 -0.0000 1.1665 0.5675 0.1304
2 H :s 0.0537 -1.3003 0.0000 -0.6174 0.3386 -0.3372
3 H :pz 0.1146 -0.1950 0.0000 -0.2417 1.2308 0.1552
4 Cl :s -0.1113 -0.1545 0.0000 0.0601 0.0562 0.0062
5 Cl :s -0.7158 -0.9999 0.0000 0.3921 0.3357 0.6632
6 Cl :s -1.7494 -2.2959 0.0000 0.9077 0.4394 3.7437
7 Cl :s 2.4926 3.7518 -0.0000 -1.3605 -1.4803 0.1924
8 Cl :pz -0.1387 0.1268 -0.0000 -0.0969 0.0188 0.0204
9 Cl :pz -1.3163 1.1082 -0.0000 -0.7967 0.4150 0.1659
10 Cl :pz 1.5482 -1.6962 0.0000 1.0945 0.3898 -0.2340
11 Cl :dxx -0.1638 -0.0998 -0.5000 0.2949 0.2958 -1.0339
12 Cl :dyy -0.1638 -0.0998 0.5000 0.2949 0.2958 -1.0339
13 Cl :dzz -0.1281 -0.3390 0.0000 -0.3839 -0.3434 -1.0669
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0165 0.0500 -0.2972 0.9838
2 Cl :px -0.9999 0.0008 -0.1905 -0.0176 0.0269
3 Cl :px 0.0029 -0.9711 -1.8076 -0.1226 0.1500
4 Cl :px -0.0010 -0.0304 2.0488 0.2033 -0.3273
5 Cl :dxz 0.0002 0.0113 -0.0404 0.9098 0.4421
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0165 0.0500 -0.2972 0.9838
2 Cl :py -0.9999 0.0008 -0.1905 -0.0176 0.0269
3 Cl :py 0.0029 -0.9711 -1.8076 -0.1226 0.1500
4 Cl :py -0.0010 -0.0304 2.0488 0.2033 -0.3273
5 Cl :dyz 0.0002 0.0113 -0.0404 0.9098 0.4421
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 08:20:28 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2204561820355480
Iter. 1: Coupled cluster CC2 energy : -460.2204483827020454
Iter. 2: Coupled cluster CC2 energy : -460.2211036558730939
Iter. 3: Coupled cluster CC2 energy : -460.2211676394498454
Iter. 4: Coupled cluster CC2 energy : -460.2211630570333796
Iter. 5: Coupled cluster CC2 energy : -460.2211632056863095
Iter. 6: Coupled cluster CC2 energy : -460.2211634656320598
Iter. 7: Coupled cluster CC2 energy : -460.2211634468969237
Iter. 8: Coupled cluster CC2 energy : -460.2211634356055470
Iter. 9: Coupled cluster CC2 energy : -460.2211634355297178
CC2 energy converged to within 0.10D-07 is -460.221163435530
Final 2-norm of the CC vector function: 8.39873256D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total MP2 energy: -460.2204561820
Total CC2 energy: -460.2211634355
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4120571731 11.2126460527
2 0.7501777395 20.4133746955
3 0.8039655753 21.8770161618
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.809106262467878
@@ 1 2 -459.470985696022694
@@ 1 3 -459.417197860202918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6763 %
Double Excitation Contribution : 2.3237 %
||T1||/||T2|| : 6.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.976832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.036490 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.034803 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.060771 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.037688 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.032340 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.036086 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.036086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6834 %
Double Excitation Contribution : 9.3166 %
||T1||/||T2|| : 3.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.923642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.126051 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.096582 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.079680 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067197 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067197 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067197 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5895 %
Double Excitation Contribution : 3.4105 %
||T1||/||T2|| : 5.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.948214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.108299 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.041798 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.052548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036935
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520390457 6.8583313090
2 0.6831975615 18.5907513381
3 0.7022397589 19.1089158865
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.969124389811100
@@ 1 2 -459.537965874000918
@@ 1 3 -459.518923676644079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6103 %
Double Excitation Contribution (+/-): 0.1014 % / 0.2882 %
||T1||/||T2|| : 15.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016951 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.017331 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.014032 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015810 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9459 %
Double Excitation Contribution (+/-): 0.0847 % / 0.9694 %
||T1||/||T2|| : 9.6884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.862858 |
| 1 1 | 2 5 | 34 | | 0.226441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.031507 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022500 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022500 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.026014 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.026014 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.026014 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3808 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4725 %
||T1||/||T2|| : 12.6686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.212886 |
| 1 1 | 2 5 | 34 | | 0.942265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.018869 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018734 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.027542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015738
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2206725060 6.0048043460
2 0.6525435856 17.7566142224
3 0.8208973258 22.3377525303
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.000490929503883
@@ 2 2 -459.568619849896265
@@ 2 3 -459.400266109692552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5483 %
Double Excitation Contribution : 3.4517 %
||T1||/||T2|| : 5.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.974209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.113808 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.038271 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038042 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.039089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4810 %
Double Excitation Contribution : 4.5190 %
||T1||/||T2|| : 4.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.967304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055929 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.044161 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.128526 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.061620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8148 %
Double Excitation Contribution : 2.1852 %
||T1||/||T2|| : 6.6905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.983430 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040124 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.034435 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034273 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036309 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030276 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029565
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972414827 5.3672137670
2 0.6362160944 17.3123205853
3 0.7872528857 21.4222407427
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.023921952862281
@@ 2 2 -459.584947341129748
@@ 2 3 -459.433910549847383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.1661 % / 0.6829 %
||T1||/||T2|| : 10.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.983365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.047680 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.4107 % / 0.9828 %
||T1||/||T2|| : 8.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.974011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.024118 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049367 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.060871 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.029077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.1422 % / 0.4586 %
||T1||/||T2|| : 12.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.977893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024107 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016464 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016242 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2206725060 6.0048043460
2 0.6525435856 17.7566142224
3 0.8208973258 22.3377525303
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.000490929503883
@@ 3 2 -459.568619849896265
@@ 3 3 -459.400266109692609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5483 %
Double Excitation Contribution : 3.4517 %
||T1||/||T2|| : 5.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.974209 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.039089 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.113808 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.038271 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4810 %
Double Excitation Contribution : 4.5190 %
||T1||/||T2|| : 4.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.967304 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.044161 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055929 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.128526 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.061620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8148 %
Double Excitation Contribution : 2.1852 %
||T1||/||T2|| : 6.6905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.983430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034273 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040124 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034435 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036309 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030276 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029565
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972414827 5.3672137670
2 0.6362160944 17.3123205853
3 0.7872528857 21.4222407427
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.023921952862281
@@ 3 2 -459.584947341129748
@@ 3 3 -459.433910549847383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1510 %
Double Excitation Contribution (+/-): 0.1661 % / 0.6829 %
||T1||/||T2|| : 10.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.983365 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.047680 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.4107 % / 0.9828 %
||T1||/||T2|| : 8.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.974011 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.024118 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049367 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.060871 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.029077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.1422 % / 0.4586 %
||T1||/||T2|| : 12.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.977893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016242 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024107 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016464 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8514276948 23.1685261307
2 0.8524594882 23.1966026558
3 0.9486854680 25.8150447634
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.369735740711974
@@ 4 2 -459.368703947368090
@@ 4 3 -459.272477967556881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4915 %
Double Excitation Contribution : 1.5085 %
||T1||/||T2|| : 8.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701306 |
| 3 2 | 1 2 | 9 | | -0.701306 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030870 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030870 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030870 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4198 %
Double Excitation Contribution : 1.5802 %
||T1||/||T2|| : 7.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701152 |
| 3 2 | 1 2 | 9 | | 0.701152 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030867 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030867 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.031142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2545 %
Double Excitation Contribution : 1.7455 %
||T1||/||T2|| : 7.5027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.699853 |
| 3 2 | 2 2 | 10 | | -0.699853 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.032518 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032518 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032518 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.032518 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030016 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | 0.030016 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030016 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | 0.030016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8132409115 22.1294108972
2 0.8544706163 23.2513282355
3 0.9098515318 24.7583196046
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.407922524060723
@@ 4 2 -459.366692819259470
@@ 4 3 -459.311311903775504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6177 %
Double Excitation Contribution (+/-): 0.0931 % / 0.2892 %
||T1||/||T2|| : 16.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704041 |
| 3 2 | 1 2 | 9 | | 0.704041 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014357 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.012366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5390 %
Double Excitation Contribution (+/-): 0.0876 % / 0.3734 %
||T1||/||T2|| : 14.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.705053 |
| 3 2 | 1 2 | 9 | | 0.705053 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.015711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5850 %
Double Excitation Contribution (+/-): 0.0913 % / 0.3237 %
||T1||/||T2|| : 15.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700544 |
| 3 2 | 2 2 | 10 | | 0.700544 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015441 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015441 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.014599 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.013089 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.014599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012885
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2211634355297178
Iter. 1: Coupled cluster CCSD energy : -460.2333897159534217
Iter. 2: Coupled cluster CCSD energy : -460.2371974288296315
Iter. 3: Coupled cluster CCSD energy : -460.2374225233955940
Iter. 4: Coupled cluster CCSD energy : -460.2374311274771230
Iter. 5: Coupled cluster CCSD energy : -460.2374176153591634
Iter. 6: Coupled cluster CCSD energy : -460.2374185050822462
Iter. 7: Coupled cluster CCSD energy : -460.2374184445648666
Iter. 8: Coupled cluster CCSD energy : -460.2374183710282409
Iter. 9: Coupled cluster CCSD energy : -460.2374183813215041
Iter. 10: Coupled cluster CCSD energy : -460.2374183897608191
CCSD energy converged to within 0.10D-07 is -460.237418389761
Final 2-norm of the CC vector function: 3.29653314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2211634355
Total CCSD energy: -460.2374183898
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4097640217 11.1502462293
2 0.6552075328 17.8291039135
3 0.7662630098 20.8510771650
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.827654368083870
@@ 1 2 -459.582210856915367
@@ 1 3 -459.471155379982179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7616 %
Double Excitation Contribution : 4.2384 %
||T1||/||T2|| : 4.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.965363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.045946 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.112581 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4242 %
Double Excitation Contribution : 37.5758 %
||T1||/||T2|| : 1.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.754328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.142062 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.263409 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.170259 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.262009 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.262009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.158018
Printed all double excitations greater than 0.122598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6135 %
Double Excitation Contribution : 74.3865 %
||T1||/||T2|| : 0.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.435496 |
| 1 1 | 1 5 | 33 | | 0.118498 |
| 1 1 | 2 5 | 34 | | 0.174906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.273145 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.188734 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.492034 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.492034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9103
Printed all single excitations greater than 0.101220
Printed all double excitations greater than 0.172495
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2529401157 6.8828506699
2 0.6527530742 17.7623146965
3 0.7004046923 19.0589811842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.984478274081880
@@ 1 2 -459.584665315553991
@@ 1 3 -459.537013697476084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.1040 % / 0.4445 %
||T1||/||T2|| : 13.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020512 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022518 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015365 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019167 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution (+/-): 0.1031 % / 3.2802 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.908853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069481 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041692 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.038745 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.038745 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.044498 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.049816 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.049816 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.044498 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.049816 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.049816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1060 %
Double Excitation Contribution (+/-): 0.1338 % / 0.7602 %
||T1||/||T2|| : 10.5288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.968185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024441 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.040048 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.019053 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019567 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129431726 5.7944784845
2 0.6432592901 17.5039756885
3 0.7099357027 19.3183331719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.024475217162546
@@ 2 2 -459.594159099698231
@@ 2 3 -459.527482687011627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7674 %
Double Excitation Contribution : 7.2326 %
||T1||/||T2|| : 3.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.953889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.194888 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.059660 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.066881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192632
Printed all double excitations greater than 0.053787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1149 %
Double Excitation Contribution : 10.8851 %
||T1||/||T2|| : 2.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.928316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.155465 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.089628 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.192207 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.073348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0704 %
Double Excitation Contribution : 90.9296 %
||T1||/||T2|| : 0.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.179634 |
| 1 2 | 2 2 | 25 | | -0.176718 |
| 1 2 | 3 2 | 26 | | -0.081183 |
| 1 2 | 6 2 | 29 | | 0.128976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.060234
Printed all double excitations greater than 0.190714
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1933159802 5.2603954111
2 0.6280854047 17.0910732651
3 0.6586211869 17.9219941647
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.044102409562697
@@ 2 2 -459.609332985019307
@@ 2 3 -459.578797202893156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.1307 % / 1.4120 %
||T1||/||T2|| : 7.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.979177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.082892 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9637 %
Double Excitation Contribution (+/-): 0.5882 % / 5.4481 %
||T1||/||T2|| : 3.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.941395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.170921 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.060369 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.114441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9681 %
Double Excitation Contribution (+/-): 1.0351 % / 63.9968 %
||T1||/||T2|| : 0.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.200280 |
| 1 2 | 2 2 | 25 | | -0.466814 |
| 1 2 | 6 2 | 29 | | 0.248034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.759040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.118268
Printed all double excitations greater than 0.161285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129431726 5.7944784845
2 0.6432592901 17.5039756885
3 0.7099357027 19.3183331719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.024475217162490
@@ 3 2 -459.594159099698231
@@ 3 3 -459.527482687011627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7674 %
Double Excitation Contribution : 7.2326 %
||T1||/||T2|| : 3.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.953889 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.066881 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.194888 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192632
Printed all double excitations greater than 0.053787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1149 %
Double Excitation Contribution : 10.8851 %
||T1||/||T2|| : 2.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.928316 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.155465 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.089628 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.192207 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.073348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0704 %
Double Excitation Contribution : 90.9296 %
||T1||/||T2|| : 0.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.179634 |
| 1 3 | 2 2 | 27 | | -0.176718 |
| 1 3 | 3 2 | 28 | | -0.081183 |
| 1 3 | 6 2 | 31 | | 0.128976 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.060234
Printed all double excitations greater than 0.190714
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1933159802 5.2603954111
2 0.6280854047 17.0910732651
3 0.6586211869 17.9219941647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.044102409562697
@@ 3 2 -459.609332985019307
@@ 3 3 -459.578797202893156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4573 %
Double Excitation Contribution (+/-): 0.1307 % / 1.4120 %
||T1||/||T2|| : 7.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.979177 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.082892 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9637 %
Double Excitation Contribution (+/-): 0.5882 % / 5.4481 %
||T1||/||T2|| : 3.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.941395 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.170921 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.060369 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.114441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9681 %
Double Excitation Contribution (+/-): 1.0351 % / 63.9968 %
||T1||/||T2|| : 0.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.200280 |
| 1 3 | 2 2 | 27 | | -0.466814 |
| 1 3 | 6 2 | 31 | | 0.248034 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.759040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.118268
Printed all double excitations greater than 0.161285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7067151071 19.2306963068
2 0.8433835559 22.9496339759
3 0.8469752816 23.0473698036
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.530703282640161
@@ 4 2 -459.394034833862179
@@ 4 3 -459.390443108172235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8446 %
Double Excitation Contribution : 99.1554 %
||T1||/||T2|| : 0.0923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.053933 |
| 2 3 | 2 2 | 16 | | -0.036144 |
| 3 2 | 1 2 | 9 | | -0.053933 |
| 3 2 | 2 2 | 10 | | -0.036144 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.941954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.018380
Printed all double excitations greater than 0.199154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8439 %
Double Excitation Contribution : 3.1561 %
||T1||/||T2|| : 5.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695716 |
| 3 2 | 1 2 | 9 | | -0.695716 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038929 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038929 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038929 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7795 %
Double Excitation Contribution : 3.2205 %
||T1||/||T2|| : 5.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695098 |
| 3 2 | 1 2 | 9 | | 0.695098 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037266 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037266 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.058235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035892
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6515165689 17.7286676753
2 0.8081073160 21.9897186576
3 0.8462059560 23.0264353899
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.585901820869083
@@ 4 2 -459.429311073795532
@@ 4 3 -459.391212433745295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9858 %
Double Excitation Contribution (+/-): 0.3156 % / 97.6986 %
||T1||/||T2|| : 0.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.081160 |
| 2 3 | 2 2 | 16 | | 0.057681 |
| 3 2 | 1 2 | 9 | | -0.081160 |
| 3 2 | 2 2 | 10 | | -0.057681 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.028184
Printed all double excitations greater than 0.198004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.1003 % / 0.5984 %
||T1||/||T2|| : 11.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703306 |
| 3 2 | 1 2 | 9 | | 0.703306 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018665 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0504 %
Double Excitation Contribution (+/-): 0.1330 % / 0.8166 %
||T1||/||T2|| : 10.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703313 |
| 3 2 | 1 2 | 9 | | 0.703313 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.022401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019490
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2374183897608191
Iter. 1: Coupled cluster CC3 energy : -460.2401759840676618
Iter. 2: Coupled cluster CC3 energy : -460.2404103865231377
Iter. 3: Coupled cluster CC3 energy : -460.2405246997685708
Iter. 4: Coupled cluster CC3 energy : -460.2405301195793186
Iter. 5: Coupled cluster CC3 energy : -460.2405275016483870
Iter. 6: Coupled cluster CC3 energy : -460.2405268188920218
Iter. 7: Coupled cluster CC3 energy : -460.2405266547589804
Iter. 8: Coupled cluster CC3 energy : -460.2405266625672198
CC3 energy converged to within 0.10D-07 is -460.240526662567
Final 2-norm of the CC vector function: 8.20705961D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2374183898
Total CC3 energy: -460.2405266626
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.766263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4060381862 11.0488610877
2 0.6113375844 16.6353418911
3 0.7152696618 19.4634775799
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.834488476401987
@@ 1 2 -459.629189078166860
@@ 1 3 -459.525257000804970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1058 %
Double Excitation Contribution : 4.8942 %
||T1||/||T2|| : 4.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.962200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.053152 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.128787 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3641 %
Double Excitation Contribution : 62.6359 %
||T1||/||T2|| : 0.7724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.575816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301612 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.159389 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.428505 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.428505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.122252
Printed all double excitations greater than 0.158286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8664 %
Double Excitation Contribution : 59.1336 %
||T1||/||T2|| : 0.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.585870 |
| 1 1 | 1 5 | 33 | | 0.162555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.361081 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.219945 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.379645 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.379645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.127854
Printed all double excitations greater than 0.153797
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= 0.715270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406152 11.051945
2 0.612655 16.671192
3 0.716305 19.491651
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= 0.716305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406150 11.051894
2 0.612634 16.670616
3 0.716288 19.491183
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.524238847592017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1202 %
Double Excitation Contribution : 4.8798 %
||T1||/||T2|| : 4.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.962272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052969 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.128447 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9738 %
Double Excitation Contribution : 62.0262 %
||T1||/||T2|| : 0.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.580679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301531 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.160224 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.424580 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.424580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.123246
Printed all double excitations greater than 0.157513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5799 %
Double Excitation Contribution : 59.4201 %
||T1||/||T2|| : 0.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.583845 |
| 1 1 | 1 5 | 33 | | 0.161407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.358431 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.218986 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.382704 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.382704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.127405
Printed all double excitations greater than 0.154169
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= 0.612634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406365 11.057765
2 0.615082 16.737237
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= 0.615082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406361 11.057654
2 0.615045 16.736215
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.625482054748602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1470 %
Double Excitation Contribution : 4.8530 %
||T1||/||T2|| : 4.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.962405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052606 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127825 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1419 %
Double Excitation Contribution : 60.8581 %
||T1||/||T2|| : 0.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.589900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301350 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.161765 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.417034 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.417034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9016
Printed all single excitations greater than 0.125127
Printed all double excitations greater than 0.156023
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406755 11.068356
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406754 11.068341
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 -459.833772600308635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1956 %
Double Excitation Contribution : 4.8044 %
||T1||/||T2|| : 4.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.962644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.052035 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.126632 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.054024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043838
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.700405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2529790916 6.8839112594
2 0.6485667338 17.6483985804
3 0.6992014504 19.0262393064
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.987547570937124
@@ 1 2 -459.591959928726055
@@ 1 3 -459.541325212189861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4088 %
Double Excitation Contribution (+/-): 0.1088 % / 0.4825 %
||T1||/||T2|| : 12.9667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022682 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023878 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019825 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8979 %
Double Excitation Contribution (+/-): 0.1221 % / 3.9800 %
||T1||/||T2|| : 4.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.906764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.081197 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.047088 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042148 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042148 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046517 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054849 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054849 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046517 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054849 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9774 %
Double Excitation Contribution (+/-): 0.1503 % / 0.8723 %
||T1||/||T2|| : 9.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.966797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.027000 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.045431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020224
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= 0.699201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252979 6.883919
2 0.648566 17.648381
3 0.699202 19.026249
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.541324870833876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4088 %
Double Excitation Contribution (+/-): 0.1088 % / 0.4825 %
||T1||/||T2|| : 12.9667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022682 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023878 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019825 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8979 %
Double Excitation Contribution (+/-): 0.1221 % / 3.9800 %
||T1||/||T2|| : 4.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.906766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.081197 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.047089 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042149 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042149 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046517 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054849 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054849 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046517 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054849 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9774 %
Double Excitation Contribution (+/-): 0.1503 % / 0.8723 %
||T1||/||T2|| : 9.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.966798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.027000 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.045430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020224
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= 0.648566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253008 6.884693
2 0.648688 17.651692
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= 0.648688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253008 6.884693
2 0.648688 17.651694
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 -459.591838833052691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4096 %
Double Excitation Contribution (+/-): 0.1087 % / 0.4818 %
||T1||/||T2|| : 12.9757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022637 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023855 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015794 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019814 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9147 %
Double Excitation Contribution (+/-): 0.1217 % / 3.9636 %
||T1||/||T2|| : 4.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.906816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.080884 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046967 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042083 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042083 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046480 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.054752 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.054752 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046480 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.054752 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.054752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040424
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253206 6.890075
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253206 6.890074
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 -459.987321088012266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4151 %
Double Excitation Contribution (+/-): 0.1080 % / 0.4769 %
||T1||/||T2|| : 13.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022325 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023689 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015741 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019738 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015296
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2081723265 5.6646571580
2 0.6345971438 17.2682666988
3 0.6563863074 17.8611800018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.032354336077844
@@ 2 2 -459.605929518754692
@@ 2 3 -459.584140355131296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1137 %
Double Excitation Contribution : 8.8863 %
||T1||/||T2|| : 3.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.944823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.226368 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065266 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3818 %
Double Excitation Contribution : 36.6182 %
||T1||/||T2|| : 1.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.211055 |
| 1 2 | 2 2 | 25 | | 0.760807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.493667 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.252576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.159225
Printed all double excitations greater than 0.121026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9943 %
Double Excitation Contribution : 67.0057 %
||T1||/||T2|| : 0.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.123153 |
| 1 2 | 2 2 | 25 | | -0.545477 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.783354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.114881
Printed all double excitations greater than 0.163714
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= 0.656386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208288 5.667804
2 0.634970 17.278402
3 0.657359 17.887635
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= 0.657359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208286 5.667754
2 0.634964 17.278263
3 0.657341 17.887158
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.583185682963176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1543 %
Double Excitation Contribution : 8.8457 %
||T1||/||T2|| : 3.2101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.945048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.225602 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065164 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1583 %
Double Excitation Contribution : 34.8417 %
||T1||/||T2|| : 1.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.207997 |
| 1 2 | 2 2 | 25 | | 0.773286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.476312 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.251379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.161441
Printed all double excitations greater than 0.118054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0644 %
Double Excitation Contribution : 68.9356 %
||T1||/||T2|| : 0.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.128116 |
| 1 2 | 2 2 | 25 | | -0.526079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.794858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.111471
Printed all double excitations greater than 0.166055
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= 0.634964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208333 5.669020
2 0.635107 17.282151
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= 0.635107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208332 5.669012
2 0.635107 17.282131
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.605420023571980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1710 %
Double Excitation Contribution : 8.8290 %
||T1||/||T2|| : 3.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.945141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.225294 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.065115 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8560 %
Double Excitation Contribution : 34.1440 %
||T1||/||T2|| : 1.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.206750 |
| 1 2 | 2 2 | 25 | | 0.778125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.469359 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.250865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.162303
Printed all double excitations greater than 0.116866
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209132 5.690759
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209130 5.690725
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.031396367923719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4312 %
Double Excitation Contribution : 8.5688 %
||T1||/||T2|| : 3.2665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.946578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.220407 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.064391 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.070540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.658621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900616416 5.1718403524
2 0.5961425241 16.2218632673
3 0.6299980691 17.1431195103
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.050465020995887
@@ 2 2 -459.644384138463863
@@ 2 3 -459.610528593448066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1239 %
Double Excitation Contribution (+/-): 0.1422 % / 1.7339 %
||T1||/||T2|| : 7.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.097055 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5152 %
Double Excitation Contribution (+/-): 1.9096 % / 69.5752 %
||T1||/||T2|| : 0.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.338835 |
| 1 2 | 2 2 | 25 | | 0.338858 |
| 1 2 | 3 2 | 26 | | -0.143658 |
| 1 2 | 6 2 | 29 | | 0.175656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.784725 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.175691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.106799
Printed all double excitations greater than 0.169097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0904 %
Double Excitation Contribution (+/-): 0.2808 % / 3.6288 %
||T1||/||T2|| : 4.9576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.963101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.141954 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.076636 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.046421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039545
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= 0.629998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190106 5.173046
2 0.596764 16.238788
3 0.630075 17.145205
Converged root to diff. -0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.610451936326967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1285 %
Double Excitation Contribution (+/-): 0.1420 % / 1.7295 %
||T1||/||T2|| : 7.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.096859 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9234 %
Double Excitation Contribution (+/-): 1.9108 % / 69.1658 %
||T1||/||T2|| : 0.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.338404 |
| 1 2 | 2 2 | 25 | | 0.345556 |
| 1 2 | 3 2 | 26 | | -0.143758 |
| 1 2 | 6 2 | 29 | | 0.174930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.782085 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.175989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.107561
Printed all double excitations greater than 0.168614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0206 %
Double Excitation Contribution (+/-): 0.2754 % / 3.7040 %
||T1||/||T2|| : 4.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.962753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.144928 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.075779 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.046506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039897
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= 0.596764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190157 5.174443
2 0.597465 16.257851
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= 0.597465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190157 5.174430
2 0.597453 16.257518
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.643073834637789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1336 %
Double Excitation Contribution (+/-): 0.1418 % / 1.7246 %
||T1||/||T2|| : 7.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.096647 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.032201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4088 %
Double Excitation Contribution (+/-): 1.9118 % / 68.6794 %
||T1||/||T2|| : 0.6455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.337902 |
| 1 2 | 2 2 | 25 | | 0.353363 |
| 1 2 | 3 2 | 26 | | -0.143855 |
| 1 2 | 6 2 | 29 | | 0.174045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.778949 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.176316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.108460
Printed all double excitations greater than 0.168037
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190719 5.189736
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190719 5.189733
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 -460.049807485161978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1854 %
Double Excitation Contribution (+/-): 0.1400 % / 1.6746 %
||T1||/||T2|| : 7.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.094475 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.031859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026941
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.709936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2081723265 5.6646571580
2 0.6345971438 17.2682666988
3 0.6563863074 17.8611800018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.032354336077844
@@ 3 2 -459.605929518754692
@@ 3 3 -459.584140355131296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1137 %
Double Excitation Contribution : 8.8863 %
||T1||/||T2|| : 3.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.944823 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071173 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.226368 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3818 %
Double Excitation Contribution : 36.6182 %
||T1||/||T2|| : 1.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.211055 |
| 1 3 | 2 2 | 27 | | 0.760807 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.493667 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.252576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.159225
Printed all double excitations greater than 0.121026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9943 %
Double Excitation Contribution : 67.0057 %
||T1||/||T2|| : 0.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.123153 |
| 1 3 | 2 2 | 27 | | -0.545477 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.783354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.114881
Printed all double excitations greater than 0.163714
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= 0.656386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208288 5.667804
2 0.634970 17.278402
3 0.657359 17.887635
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= 0.657359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208286 5.667754
2 0.634964 17.278263
3 0.657341 17.887158
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.583185682963176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1543 %
Double Excitation Contribution : 8.8457 %
||T1||/||T2|| : 3.2101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.945048 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071109 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.225602 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1583 %
Double Excitation Contribution : 34.8417 %
||T1||/||T2|| : 1.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.207997 |
| 1 3 | 2 2 | 27 | | 0.773286 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.476312 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.251379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.161441
Printed all double excitations greater than 0.118054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0644 %
Double Excitation Contribution : 68.9356 %
||T1||/||T2|| : 0.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.128116 |
| 1 3 | 2 2 | 27 | | -0.526079 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.794858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.111471
Printed all double excitations greater than 0.166055
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= 0.634964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208333 5.669020
2 0.635107 17.282151
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= 0.635107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208332 5.669012
2 0.635107 17.282131
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.605420023571980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1710 %
Double Excitation Contribution : 8.8290 %
||T1||/||T2|| : 3.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.945141 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071072 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.225294 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.065115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8560 %
Double Excitation Contribution : 34.1440 %
||T1||/||T2|| : 1.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.206750 |
| 1 3 | 2 2 | 27 | | 0.778125 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.469359 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.250865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.162303
Printed all double excitations greater than 0.116866
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209132 5.690759
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209130 5.690725
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.031396367923719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4312 %
Double Excitation Contribution : 8.5688 %
||T1||/||T2|| : 3.2665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.946578 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.070540 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.220407 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.064391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.658621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900616416 5.1718403524
2 0.5961425241 16.2218632673
3 0.6299980691 17.1431195103
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.050465020995887
@@ 3 2 -459.644384138463863
@@ 3 3 -459.610528593448066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1239 %
Double Excitation Contribution (+/-): 0.1422 % / 1.7339 %
||T1||/||T2|| : 7.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977025 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.097055 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5152 %
Double Excitation Contribution (+/-): 1.9096 % / 69.5752 %
||T1||/||T2|| : 0.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.338835 |
| 1 3 | 2 2 | 27 | | 0.338858 |
| 1 3 | 3 2 | 28 | | -0.143658 |
| 1 3 | 6 2 | 31 | | 0.175656 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.784725 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.175691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.106799
Printed all double excitations greater than 0.169097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0904 %
Double Excitation Contribution (+/-): 0.2808 % / 3.6288 %
||T1||/||T2|| : 4.9576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.963101 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.141954 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.076636 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.046421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039545
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= 0.629998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190106 5.173046
2 0.596764 16.238788
3 0.630075 17.145205
Converged root to diff. -0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.610451936326967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1285 %
Double Excitation Contribution (+/-): 0.1420 % / 1.7295 %
||T1||/||T2|| : 7.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977056 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.096859 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9234 %
Double Excitation Contribution (+/-): 1.9108 % / 69.1658 %
||T1||/||T2|| : 0.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.338404 |
| 1 3 | 2 2 | 27 | | 0.345556 |
| 1 3 | 3 2 | 28 | | -0.143758 |
| 1 3 | 6 2 | 31 | | 0.174930 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.782085 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.175989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.107561
Printed all double excitations greater than 0.168614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0206 %
Double Excitation Contribution (+/-): 0.2754 % / 3.7040 %
||T1||/||T2|| : 4.9122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.962753 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.144928 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.075779 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.046506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039897
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= 0.596764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190157 5.174443
2 0.597465 16.257851
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= 0.597465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190157 5.174430
2 0.597453 16.257518
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.643073834637789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1336 %
Double Excitation Contribution (+/-): 0.1418 % / 1.7246 %
||T1||/||T2|| : 7.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977089 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.096647 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4088 %
Double Excitation Contribution (+/-): 1.9118 % / 68.6794 %
||T1||/||T2|| : 0.6455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.337902 |
| 1 3 | 2 2 | 27 | | 0.353363 |
| 1 3 | 3 2 | 28 | | -0.143855 |
| 1 3 | 6 2 | 31 | | 0.174045 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.778949 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.176316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.108460
Printed all double excitations greater than 0.168037
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190719 5.189736
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190719 5.189733
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 -460.049807485161978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1854 %
Double Excitation Contribution (+/-): 0.1400 % / 1.6746 %
||T1||/||T2|| : 7.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977424 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.094475 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026941
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.846975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059466144 16.4886461362
2 0.8409305239 22.8828835810
3 0.8441967004 22.9717607631
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.634580048128100
@@ 4 2 -459.399596138620041
@@ 4 3 -459.396329962177731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2584 %
Double Excitation Contribution : 99.7416 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.024778 |
| 2 3 | 2 2 | 16 | | -0.025952 |
| 3 2 | 1 2 | 9 | | -0.024778 |
| 3 2 | 2 2 | 10 | | -0.025952 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.010167
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution : 3.3969 %
||T1||/||T2|| : 5.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694886 |
| 3 2 | 1 2 | 9 | | -0.694886 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7024 %
Double Excitation Contribution : 3.2976 %
||T1||/||T2|| : 5.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694972 |
| 3 2 | 1 2 | 9 | | 0.694972 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037952 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037952 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.036538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036318
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= 0.844197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606091 16.492569
2 0.840933 22.882949
3 0.844200 22.971844
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 -459.396326906971638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2587 %
Double Excitation Contribution : 99.7413 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.024808 |
| 2 3 | 2 2 | 16 | | -0.025952 |
| 3 2 | 1 2 | 9 | | -0.024808 |
| 3 2 | 2 2 | 10 | | -0.025952 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.010173
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution : 3.3969 %
||T1||/||T2|| : 5.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694886 |
| 3 2 | 1 2 | 9 | | -0.694886 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7023 %
Double Excitation Contribution : 3.2977 %
||T1||/||T2|| : 5.4152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694971 |
| 3 2 | 1 2 | 9 | | 0.694971 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037952 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037952 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.036562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036319
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= 0.840933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606259 16.497149
2 0.840936 22.883026
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 -459.399590901392628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2590 %
Double Excitation Contribution : 99.7410 %
||T1||/||T2|| : 0.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.024820 |
| 2 3 | 2 2 | 16 | | -0.025966 |
| 3 2 | 1 2 | 9 | | -0.024820 |
| 3 2 | 2 2 | 10 | | -0.025966 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.959822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.010178
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution : 3.3969 %
||T1||/||T2|| : 5.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694886 |
| 3 2 | 1 2 | 9 | | -0.694886 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039533 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039533 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039533 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616941 16.787819
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616508 16.776046
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616526 16.776526
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.624000662191236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2889 %
Double Excitation Contribution : 99.7111 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.026939 |
| 2 3 | 2 2 | 16 | | -0.026718 |
| 3 2 | 1 2 | 9 | | -0.026939 |
| 3 2 | 2 2 | 10 | | -0.026718 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.957800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.010750
Printed all double excitations greater than 0.199711
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.846206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496705959 14.9572977747
2 0.8055478434 21.9200718654
3 0.8436001913 22.9555289251
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.690856066639242
@@ 4 2 -459.434978819200239
@@ 4 3 -459.396926471265090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6481 %
Double Excitation Contribution (+/-): 0.2316 % / 99.1203 %
||T1||/||T2|| : 0.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.038997 |
| 2 3 | 2 2 | 16 | | 0.041369 |
| 3 2 | 1 2 | 9 | | -0.038997 |
| 3 2 | 2 2 | 10 | | -0.041369 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016101
Printed all double excitations greater than 0.199351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2311 %
Double Excitation Contribution (+/-): 0.1043 % / 0.6645 %
||T1||/||T2|| : 11.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703116 |
| 3 2 | 1 2 | 9 | | 0.703116 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018974 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.1929 % / 0.8680 %
||T1||/||T2|| : 9.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703052 |
| 3 2 | 1 2 | 9 | | 0.703052 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
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= 0.843600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549810 14.961089
2 0.805550 21.920120
3 0.843602 22.955581
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 -459.396924560801949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6487 %
Double Excitation Contribution (+/-): 0.2316 % / 99.1197 %
||T1||/||T2|| : 0.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.039036 |
| 2 3 | 2 2 | 16 | | 0.041368 |
| 3 2 | 1 2 | 9 | | -0.039036 |
| 3 2 | 2 2 | 10 | | -0.041368 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016108
Printed all double excitations greater than 0.199350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2311 %
Double Excitation Contribution (+/-): 0.1043 % / 0.6645 %
||T1||/||T2|| : 11.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703116 |
| 3 2 | 1 2 | 9 | | 0.703116 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018974 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.1929 % / 0.8680 %
||T1||/||T2|| : 9.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703052 |
| 3 2 | 1 2 | 9 | | 0.703052 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
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= 0.805550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551804 15.015360
2 0.805588 21.921174
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.434938320521212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6620 %
Double Excitation Contribution (+/-): 0.2333 % / 99.1047 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.039632 |
| 2 3 | 2 2 | 16 | | 0.041606 |
| 3 2 | 1 2 | 9 | | -0.039632 |
| 3 2 | 2 2 | 10 | | -0.041606 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.957118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.016273
Printed all double excitations greater than 0.199337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2319 %
Double Excitation Contribution (+/-): 0.1042 % / 0.6639 %
||T1||/||T2|| : 11.3659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703119 |
| 3 2 | 1 2 | 9 | | 0.703119 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018967 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017529
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563203 15.325532
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.563203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562752 15.313265
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562770 15.313749
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.677756732332170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7414 %
Double Excitation Contribution (+/-): 0.2420 % / 99.0167 %
||T1||/||T2|| : 0.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.043168 |
| 2 3 | 2 2 | 16 | | 0.042833 |
| 3 2 | 1 2 | 9 | | -0.043168 |
| 3 2 | 2 2 | 10 | | -0.042833 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.954693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.017221
Printed all double excitations greater than 0.199257
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0614164195
Total MP2 energy: -460.2204561820
Total CC2 energy: -460.2211634355
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4120572 | 11.21265 | 90436.095 | 97.68 |
| ^1A1 | 2 | 0.7501777 | 20.41337 | 164644.981 | 90.68 |
| ^1A1 | 3 | 0.8039656 | 21.87702 | 176450.047 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2520390 | 6.85833 | 55316.176 | 99.61 |
| ^3A1 | 2 | 0.6831976 | 18.59075 | 149944.532 | 98.95 |
| ^3A1 | 3 | 0.7022398 | 19.10892 | 154123.811 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2206725 | 6.00480 | 48432.016 | 96.55 |
| ^1B1 | 2 | 0.6525436 | 17.75661 | 143216.762 | 95.48 |
| ^1B1 | 3 | 0.8208973 | 22.33775 | 180166.136 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1972415 | 5.36721 | 43289.501 | 99.15 |
| ^3B1 | 2 | 0.6362161 | 17.31232 | 139633.291 | 98.61 |
| ^3B1 | 3 | 0.7872529 | 21.42224 | 172782.035 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2206725 | 6.00480 | 48432.016 | 96.55 |
| ^1B2 | 2 | 0.6525436 | 17.75661 | 143216.762 | 95.48 |
| ^1B2 | 3 | 0.8208973 | 22.33775 | 180166.136 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1972415 | 5.36721 | 43289.501 | 99.15 |
| ^3B2 | 2 | 0.6362161 | 17.31232 | 139633.291 | 98.61 |
| ^3B2 | 3 | 0.7872529 | 21.42224 | 172782.035 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8514277 | 23.16853 | 186866.778 | 98.49 |
| ^1A2 | 2 | 0.8524595 | 23.19660 | 187093.230 | 98.42 |
| ^1A2 | 3 | 0.9486855 | 25.81504 | 208212.391 | 98.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8132409 | 22.12941 | 178485.748 | 99.62 |
| ^3A2 | 2 | 0.8544706 | 23.25133 | 187534.622 | 99.54 |
| ^3A2 | 3 | 0.9098515 | 24.75832 | 199689.328 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8091062625
2 ^1A1 -459.4709856960
3 ^1A1 -459.4171978602
1 ^3A1 -459.9691243898
2 ^3A1 -459.5379658740
3 ^3A1 -459.5189236766
1 ^1B1 -460.0004909295
2 ^1B1 -459.5686198499
3 ^1B1 -459.4002661097
1 ^3B1 -460.0239219529
2 ^3B1 -459.5849473411
3 ^3B1 -459.4339105498
1 ^1B2 -460.0004909295
2 ^1B2 -459.5686198499
3 ^1B2 -459.4002661097
1 ^3B2 -460.0239219529
2 ^3B2 -459.5849473411
3 ^3B2 -459.4339105498
1 ^1A2 -459.3697357407
2 ^1A2 -459.3687039474
3 ^1A2 -459.2724779676
1 ^3A2 -459.4079225241
2 ^3A2 -459.3666928193
3 ^3A2 -459.3113119038
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2211634355
Total CCSD energy: -460.2374183898
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4097640 | 11.15025 | 89932.807 | 95.76 |
| ^1A1 | 2 | 0.6552075 | 17.82910 | 143801.430 | 62.42 |
| ^1A1 | 3 | 0.7662630 | 20.85108 | 168175.290 | 25.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2529401 | 6.88285 | 55513.938 | 99.45 |
| ^3A1 | 2 | 0.6527531 | 17.76231 | 143262.739 | 96.62 |
| ^3A1 | 3 | 0.7004047 | 19.05898 | 153721.060 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2129432 | 5.79448 | 46735.624 | 92.77 |
| ^1B1 | 2 | 0.6432593 | 17.50398 | 141179.094 | 89.11 |
| ^1B1 | 3 | 0.7099357 | 19.31833 | 155812.875 | 9.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1933160 | 5.26040 | 42427.953 | 98.46 |
| ^3B1 | 2 | 0.6280854 | 17.09107 | 137848.811 | 93.96 |
| ^3B1 | 3 | 0.6586212 | 17.92199 | 144550.641 | 34.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2129432 | 5.79448 | 46735.624 | 92.77 |
| ^1B2 | 2 | 0.6432593 | 17.50398 | 141179.094 | 89.11 |
| ^1B2 | 3 | 0.7099357 | 19.31833 | 155812.875 | 9.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1933160 | 5.26040 | 42427.953 | 98.46 |
| ^3B2 | 2 | 0.6280854 | 17.09107 | 137848.811 | 93.96 |
| ^3B2 | 3 | 0.6586212 | 17.92199 | 144550.641 | 34.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7067151 | 19.23070 | 155106.036 | 0.84 |
| ^1A2 | 2 | 0.8433836 | 22.94963 | 185101.293 | 96.84 |
| ^1A2 | 3 | 0.8469753 | 23.04737 | 185889.586 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6515166 | 17.72867 | 142991.357 | 1.99 |
| ^3A2 | 2 | 0.8081073 | 21.98972 | 177359.054 | 99.30 |
| ^3A2 | 3 | 0.8462060 | 23.02644 | 185720.739 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8276543681
2 ^1A1 -459.5822108569
3 ^1A1 -459.4711553800
1 ^3A1 -459.9844782741
2 ^3A1 -459.5846653156
3 ^3A1 -459.5370136975
1 ^1B1 -460.0244752172
2 ^1B1 -459.5941590997
3 ^1B1 -459.5274826870
1 ^3B1 -460.0441024096
2 ^3B1 -459.6093329850
3 ^3B1 -459.5787972029
1 ^1B2 -460.0244752172
2 ^1B2 -459.5941590997
3 ^1B2 -459.5274826870
1 ^3B2 -460.0441024096
2 ^3B2 -459.6093329850
3 ^3B2 -459.5787972029
1 ^1A2 -459.5307032826
2 ^1A2 -459.3940348339
3 ^1A2 -459.3904431082
1 ^3A2 -459.5859018209
2 ^3A2 -459.4293110738
3 ^3A2 -459.3912124337
Total SCF energy: -460.0614164195
Total RSTAR energy: -460.2374183898
Total CC3 energy: -460.2405266626
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4067541 | 11.06834 | 89272.197 | 95.20 |
| ^1A1 | 2 | 0.6150446 | 16.73622 | 134986.687 | 39.14 |
| ^1A1 | 3 | 0.7162878 | 19.49118 | 157207.003 | 40.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2532056 | 6.89007 | 55572.200 | 99.42 |
| ^3A1 | 2 | 0.6486878 | 17.65169 | 142370.521 | 95.91 |
| ^3A1 | 3 | 0.6992018 | 19.02625 | 153457.054 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2091303 | 5.69072 | 45898.794 | 91.43 |
| ^1B1 | 2 | 0.6351066 | 17.28213 | 139389.794 | 65.86 |
| ^1B1 | 3 | 0.6573410 | 17.88716 | 144269.668 | 31.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1907192 | 5.18973 | 41858.021 | 98.19 |
| ^3B1 | 2 | 0.5974528 | 16.25752 | 131125.738 | 29.41 |
| ^3B1 | 3 | 0.6300747 | 17.14521 | 138285.417 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2091303 | 5.69072 | 45898.794 | 91.43 |
| ^1B2 | 2 | 0.6351066 | 17.28213 | 139389.794 | 65.86 |
| ^1B2 | 3 | 0.6573410 | 17.88716 | 144269.668 | 31.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1907192 | 5.18973 | 41858.021 | 98.19 |
| ^3B2 | 2 | 0.5974528 | 16.25752 | 131125.738 | 29.41 |
| ^3B2 | 3 | 0.6300747 | 17.14521 | 138285.417 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6165260 | 16.77653 | 135311.815 | 0.29 |
| ^1A2 | 2 | 0.8409358 | 22.88303 | 184564.064 | 96.60 |
| ^1A2 | 3 | 0.8441998 | 22.97184 | 185280.428 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5627699 | 15.31375 | 123513.722 | 0.74 |
| ^3A2 | 2 | 0.8055883 | 21.92117 | 176806.203 | 99.23 |
| ^3A2 | 3 | 0.8436021 | 22.95558 | 185149.259 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8337726003
2 ^1A1 -459.6254820547
3 ^1A1 -459.5242388476
1 ^3A1 -459.9873210880
2 ^3A1 -459.5918388331
3 ^3A1 -459.5413248708
1 ^1B1 -460.0313963679
2 ^1B1 -459.6054200236
3 ^1B1 -459.5831856830
1 ^3B1 -460.0498074852
2 ^3B1 -459.6430738346
3 ^3B1 -459.6104519363
1 ^1B2 -460.0313963679
2 ^1B2 -459.6054200236
3 ^1B2 -459.5831856830
1 ^3B2 -460.0498074852
2 ^3B2 -459.6430738346
3 ^3B2 -459.6104519363
1 ^1A2 -459.6240006622
2 ^1A2 -459.3995909014
3 ^1A2 -459.3963269070
1 ^3A2 -459.6777567323
2 ^3A2 -459.4349383205
3 ^3A2 -459.3969245608
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 431.014 132.233
Date and time (Linux) : Thu Jan 16 08:22:40 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 11 seconds
Total wall time used in DALTON: 2 minutes 12 seconds
Date and time (Linux) : Thu Jan 16 08:22:40 2020
Host name : nazare094.cluster
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