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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-33.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 08:21:58 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 3.300
*******************************************************************
*********** 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 0.09244385 Isotope 1
1 : 0.00000000 0.00000000 -3.20755615 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.2075561535
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.987278 0.000000 1.000000 0.000000
IC 2.987278 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 169177.11 MHz ( 5.643141 cm-1)
@ Nuclear repulsion energy : 5.151515151515 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 -1.63601076 -4.15832431 -13.87067687
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
-0.333481 -0.222224 -0.189731 -0.021535
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 08:21:58 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 -459.965949559 9.63D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003959
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.016524104 2.01D-01 -5.06D-02 5 2 2 0
Virial theorem: -V/T = 2.000256
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.019915080 5.78D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001136
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.020266779 1.22D-02 -3.52D-04 5 2 2 0
Virial theorem: -V/T = 2.000896
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -460.020294405 2.84D-03 -2.76D-05 5 2 2 0
Virial theorem: -V/T = 2.000913
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.020295744 6.00D-04 -1.34D-06 5 2 2 0
Virial theorem: -V/T = 2.000920
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.020295784 4.65D-05 -4.08D-08 5 2 2 0
Virial theorem: -V/T = 2.000922
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.020295785 8.40D-06 -2.61D-10 5 2 2 0
Virial theorem: -V/T = 2.000922
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.020295785 8.04D-07 -7.62D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.020295784691 8.04D-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 -104.86130722 -10.57711050 -8.04537749 -1.06199459 -0.52759433
0.02195166 0.54932489 0.72423309 0.82064826 0.98823671
1.04101035 1.93548230 3.14194606
2 B1 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
3 B2 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
4 A2 0.98823671
E(LUMO) : 0.02195166 au (symmetry 1)
- E(HOMO) : -0.46325724 au (symmetry 2)
------------------------------------------
gap : 0.48520889 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.020295784691
@ Nuclear repulsion: 5.151515151515
@ Electronic energy: -465.171810936206
@ Final gradient norm: 0.000000804425
Date and time (Linux) : Thu Jan 16 08:21:58 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 -0.0003 -0.0002 0.1297 0.5587 0.5609 2.0184
2 H :s -0.0000 -0.0004 0.0003 -0.0419 -0.0668 0.5957 -2.3787
3 H :pz 0.0000 -0.0000 -0.0001 0.0130 0.0335 -0.0118 0.0520
4 Cl :s 1.0000 0.0000 0.0000 -0.0010 -0.0003 0.0062 -0.0005
5 Cl :s 0.0001 -1.0012 0.0041 -0.0080 -0.0079 0.0324 -0.0073
6 Cl :s 0.0008 -0.0082 -0.0021 0.9572 -0.1911 -0.1526 0.0054
7 Cl :s 0.0002 -0.0018 0.0006 0.0164 -0.0388 -0.3088 0.2503
8 Cl :pz -0.0000 0.0045 1.0001 0.0017 0.0053 -0.0078 0.0139
9 Cl :pz 0.0000 0.0008 0.0002 -0.0170 -0.7224 0.5723 0.2793
10 Cl :pz -0.0000 -0.0009 -0.0011 -0.0011 0.0165 0.3255 -0.3689
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
13 Cl :dzz -0.0003 0.0027 0.0002 0.0049 0.0336 0.0330 0.1617
Orbital 8 9 10 11 12 13
1 H :s -0.1649 -0.2080 0.0000 0.9456 0.1879 -0.0154
2 H :s 0.2372 0.8553 -0.0000 -0.5436 0.4836 0.2318
3 H :pz -0.0987 0.1825 0.0000 -0.2760 1.1121 -0.0477
4 Cl :s 0.1326 0.1259 -0.0000 0.0487 0.0627 -0.0073
5 Cl :s 0.8554 0.8086 -0.0000 0.3238 0.3842 -0.6657
6 Cl :s 2.0790 1.8486 -0.0000 0.8052 0.6419 -3.7449
7 Cl :s -3.0136 -2.9752 0.0000 -1.0836 -1.5338 -0.1457
8 Cl :pz 0.1185 -0.1394 0.0000 -0.1040 -0.0352 -0.0141
9 Cl :pz 1.1145 -1.2184 0.0000 -0.9458 -0.0327 -0.0990
10 Cl :pz -1.2628 1.6998 0.0000 1.1269 0.6416 0.1968
11 Cl :dxx 0.1979 0.0358 -0.5000 0.2511 0.2766 1.0385
12 Cl :dyy 0.1979 0.0358 0.5000 0.2511 0.2766 1.0385
13 Cl :dzz 0.1202 0.4082 0.0000 -0.3633 -0.2535 1.0227
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 0.0116 0.0750 -0.2376 0.9815
2 Cl :px 0.9999 -0.0005 -0.1898 -0.0176 0.0316
3 Cl :px -0.0031 0.9738 -1.7988 -0.1396 0.2194
4 Cl :px 0.0011 0.0288 2.0412 0.1940 -0.3513
5 Cl :dxz -0.0002 -0.0079 -0.0451 0.9513 0.3146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 0.0116 0.0750 -0.2376 0.9815
2 Cl :py 0.9999 -0.0005 -0.1898 -0.0176 0.0316
3 Cl :py -0.0031 0.9738 -1.7988 -0.1396 0.2194
4 Cl :py 0.0011 0.0288 2.0412 0.1940 -0.3513
5 Cl :dyz -0.0002 -0.0079 -0.0451 0.9513 0.3146
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 08:21:58 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 : -460.1825944939288888
Iter. 1: Coupled cluster CC2 energy : -460.1825768017077962
Iter. 2: Coupled cluster CC2 energy : -460.1835568954562632
Iter. 3: Coupled cluster CC2 energy : -460.1837063684795339
Iter. 4: Coupled cluster CC2 energy : -460.1836951714449810
Iter. 5: Coupled cluster CC2 energy : -460.1836953046155827
Iter. 6: Coupled cluster CC2 energy : -460.1836956653857555
Iter. 7: Coupled cluster CC2 energy : -460.1836956585522671
CC2 energy converged to within 0.10D-07 is -460.183695658552
Final 2-norm of the CC vector function: 2.76582716D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total MP2 energy: -460.1825944939
Total CC2 energy: -460.1836956586
+--------------------------------------------+
! 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 0.3562049708 9.6928303182
2 0.6799306701 18.5018547002
3 0.7967529365 21.6807502753
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.827490687741829
@@ 1 2 -459.503764988452929
@@ 1 3 -459.386942722061917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6158 %
Double Excitation Contribution : 2.3842 %
||T1||/||T2|| : 6.3987
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 | | 0.977157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039404 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.070501 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.044779 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.034265 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9440 %
Double Excitation Contribution : 11.0560 %
||T1||/||T2|| : 2.8363
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 | | 0.920560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.176808 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.118641 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066830 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066830 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066830 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.188620
Printed all double excitations greater than 0.066501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5342 %
Double Excitation Contribution : 5.4658 %
||T1||/||T2|| : 4.1588
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 | | -0.952461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.177747 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046758
--------------------------
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 0.1632254746 4.4415911034
2 0.6277763582 17.0826636804
3 0.7129369209 19.4000004720
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.020470183908969
@@ 1 2 -459.555919300370761
@@ 1 3 -459.470758737656581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6554 %
Double Excitation Contribution (+/-): 0.0865 % / 0.2581 %
||T1||/||T2|| : 17.0053
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 | | 0.981011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015607 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.012829 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.011831 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016129 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.014861 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.014861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199655
Printed all double excitations greater than 0.011741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6013 %
Double Excitation Contribution (+/-): 0.1032 % / 1.2955 %
||T1||/||T2|| : 8.3960
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 | | 0.933401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.047465 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024290 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024290 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029417 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029417 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029417 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4335 %
Double Excitation Contribution (+/-): 0.1312 % / 0.4352 %
||T1||/||T2|| : 13.2490
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 | | 0.979167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016184 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019142 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.031900 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015131 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.015173 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.015553 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.015173 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.015553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015053
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611079405 4.3839700681
2 0.6756089952 18.3842559446
3 0.8224200077 22.3791868107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.022587718057309
@@ 2 2 -459.508086663332449
@@ 2 3 -459.361275650880032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4959 %
Double Excitation Contribution : 4.5041 %
||T1||/||T2|| : 4.6046
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 | | 0.971307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.152908 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1622 %
Double Excitation Contribution : 6.8378 %
||T1||/||T2|| : 3.6911
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 | | 0.957358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.060672 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194758 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.072448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193041
Printed all double excitations greater than 0.052298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5645 %
Double Excitation Contribution : 2.4355 %
||T1||/||T2|| : 6.3293
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 | | 0.979867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.056587 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.032128 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035935 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034910 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035204 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031212
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1406745817 3.8279500920
2 0.6682131887 18.1830058108
3 0.7841216837 21.3370364026
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.043021076822242
@@ 2 2 -459.515482469893584
@@ 2 3 -459.399573974849545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9635 %
Double Excitation Contribution (+/-): 0.1620 % / 0.8745 %
||T1||/||T2|| : 9.7715
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 | | 0.986503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.063497 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022674 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.022266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7640 %
Double Excitation Contribution (+/-): 0.6842 % / 1.5518 %
||T1||/||T2|| : 6.6123
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 | | 0.969382 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.070576 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094561 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.033668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2568 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5680 %
||T1||/||T2|| : 11.5569
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 | | 0.972972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.036678 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.021439 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.017859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611079405 4.3839700681
2 0.6756089952 18.3842559446
3 0.8224200077 22.3791868107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.022587718057309
@@ 3 2 -459.508086663332449
@@ 3 3 -459.361275650880032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4959 %
Double Excitation Contribution : 4.5041 %
||T1||/||T2|| : 4.6046
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 | | 0.971307 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.152908 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1622 %
Double Excitation Contribution : 6.8378 %
||T1||/||T2|| : 3.6911
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 | | 0.957358 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.060672 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194758 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.072448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193041
Printed all double excitations greater than 0.052298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5645 %
Double Excitation Contribution : 2.4355 %
||T1||/||T2|| : 6.3293
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 | | 0.979867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034910 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.056587 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035935 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035204 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.032128 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031212
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1406745817 3.8279500920
2 0.6682131887 18.1830058108
3 0.7841216837 21.3370364026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.043021076822242
@@ 3 2 -459.515482469893584
@@ 3 3 -459.399573974849545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9635 %
Double Excitation Contribution (+/-): 0.1620 % / 0.8745 %
||T1||/||T2|| : 9.7715
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 | | 0.986503 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.063497 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022674 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.022266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7640 %
Double Excitation Contribution (+/-): 0.6842 % / 1.5518 %
||T1||/||T2|| : 6.6123
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 | | 0.969382 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.070576 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094561 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.033668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2568 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5680 %
||T1||/||T2|| : 11.5569
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 | | 0.972972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.036678 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.021439 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.017859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017241
*******************************************************************************
--------------------------
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 0.8491667118 23.1070016522
2 0.8499815910 23.1291756450
3 0.9632647987 26.2117685327
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.334528946783621
@@ 4 2 -459.333714067518883
@@ 4 3 -459.220430859877808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4428 %
Double Excitation Contribution : 1.5572 %
||T1||/||T2|| : 7.9511
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 | | -0.701478 |
| 3 2 | 1 2 | 9 | | 0.701478 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031497 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031497 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031497 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1417 %
Double Excitation Contribution : 1.8583 %
||T1||/||T2|| : 7.2673
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 | | 0.700443 |
| 3 2 | 1 2 | 9 | | 0.700443 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031453 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031453 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5397 %
Double Excitation Contribution : 71.4603 %
||T1||/||T2|| : 0.6320
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 | | 0.376103 |
| 3 2 | 2 2 | 10 | | 0.376103 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.842662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.106845
Printed all double excitations greater than 0.169068
*******************************************************************************
--------------------------
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 0.8111817617 22.0733785814
2 0.8521007296 23.1868403397
3 0.9306640811 25.3246578814
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.372513896864689
@@ 4 2 -459.331594928917809
@@ 4 3 -459.253031577445313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6015 %
Double Excitation Contribution (+/-): 0.0981 % / 0.3004 %
||T1||/||T2|| : 15.8089
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 | | 0.704288 |
| 3 2 | 1 2 | 9 | | 0.704288 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014658 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014658 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.012894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4607 %
Double Excitation Contribution (+/-): 0.0918 % / 0.4475 %
||T1||/||T2|| : 13.5808
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 | | 0.705121 |
| 3 2 | 1 2 | 9 | | -0.705121 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5499 %
Double Excitation Contribution (+/-): 0.0878 % / 0.3623 %
||T1||/||T2|| : 14.8724
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 | | 0.699469 |
| 3 2 | 2 2 | 10 | | 0.699469 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015743 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.015450 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015743 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.015450 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017899 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.016062 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013417
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 : -460.1836956585522671
Iter. 1: Coupled cluster CCSD energy : -460.1964239072277110
Iter. 2: Coupled cluster CCSD energy : -460.2015793723666093
Iter. 3: Coupled cluster CCSD energy : -460.2019466522841071
Iter. 4: Coupled cluster CCSD energy : -460.2019489022228527
Iter. 5: Coupled cluster CCSD energy : -460.2019281752403685
Iter. 6: Coupled cluster CCSD energy : -460.2019324606736745
Iter. 7: Coupled cluster CCSD energy : -460.2019319585052699
Iter. 8: Coupled cluster CCSD energy : -460.2019320191448628
Iter. 9: Coupled cluster CCSD energy : -460.2019320298248317
Iter. 10: Coupled cluster CCSD energy : -460.2019320444442769
Iter. 11: Coupled cluster CCSD energy : -460.2019320449866768
CCSD energy converged to within 0.10D-07 is -460.201932044987
Final 2-norm of the CC vector function: 2.04342012D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1836956586
Total CCSD energy: -460.2019320450
+--------------------------------------------+
! 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 0.3547778214 9.6539956086
2 0.5699542951 15.5092453058
3 0.6563362142 17.8598168960
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.847154223539064
@@ 1 2 -459.631977749896066
@@ 1 3 -459.545595830768548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3724 %
Double Excitation Contribution : 5.6276 %
||T1||/||T2|| : 4.0951
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 | | 0.958536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050948 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.164341 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.056705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3753 %
Double Excitation Contribution : 48.6247 %
||T1||/||T2|| : 1.0279
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 | | 0.668450 |
| 1 1 | 1 5 | 33 | | 0.162197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156641 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.455262 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.161382 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.258953 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.258953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.143353
Printed all double excitations greater than 0.139463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1681 %
Double Excitation Contribution : 84.8319 %
||T1||/||T2|| : 0.4229
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 | | -0.225100 |
| 1 1 | 1 5 | 33 | | 0.166252 |
| 1 1 | 2 5 | 34 | | -0.200236 |
| 1 1 | 6 5 | 38 | | -0.145531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.596084 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.401019 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.401019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9036
Printed all single excitations greater than 0.077893
Printed all double excitations greater than 0.184208
--------------------------
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 0.1668151701 4.5392716857
2 0.5926758837 16.1275311840
3 0.7126677049 19.3926747330
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.035116874885773
@@ 1 2 -459.609256161264113
@@ 1 3 -459.489264340050966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5328 %
Double Excitation Contribution (+/-): 0.0883 % / 0.3789 %
||T1||/||T2|| : 14.5964
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 | | 0.980355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018120 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.016490 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.014645 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015863 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018321 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6882 %
Double Excitation Contribution (+/-): 0.1021 % / 4.2097 %
||T1||/||T2|| : 4.7109
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 | | 0.935535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.107573 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.051251 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051531 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051531 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.051251 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051531 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.1205 % / 1.0269 %
||T1||/||T2|| : 9.2818
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 | | 0.975154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.065961 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
*******************************************************************************
--------------------------
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 0.1504900924 4.0950437249
2 0.5847014089 15.9105346866
3 0.6777008267 18.4411775760
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.051441952555820
@@ 2 2 -459.617230636051204
@@ 2 3 -459.524231218239493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9612 %
Double Excitation Contribution : 11.0388 %
||T1||/||T2|| : 2.8388
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 | | 0.936597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.278405 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.069126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188638
Printed all double excitations greater than 0.066449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0980 %
Double Excitation Contribution : 87.9020 %
||T1||/||T2|| : 0.3710
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 | | 0.279443 |
| 1 2 | 2 2 | 25 | | -0.162313 |
| 1 2 | 6 2 | 29 | | -0.119287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.892052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.069564
Printed all double excitations greater than 0.187512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1182 %
Double Excitation Contribution : 15.8818 %
||T1||/||T2|| : 2.3014
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 | | 0.910102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.271802 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.100671 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.183038 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183432
Printed all double excitations greater than 0.079704
*******************************************************************************
--------------------------
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 0.1353505693 3.6830763437
2 0.5338890939 14.5278612606
3 0.6698488189 18.2275135744
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.066581475707437
@@ 2 2 -459.668042951050325
@@ 2 3 -459.532083226059285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6385 %
Double Excitation Contribution (+/-): 0.1091 % / 2.2523 %
||T1||/||T2|| : 6.4301
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 | | 0.979289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.123053 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3510 %
Double Excitation Contribution (+/-): 1.5498 % / 73.0992 %
||T1||/||T2|| : 0.5828
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 | | 0.401310 |
| 1 2 | 2 2 | 25 | | -0.177640 |
| 1 2 | 6 2 | 29 | | -0.228481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.100700
Printed all double excitations greater than 0.172799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6063 %
Double Excitation Contribution (+/-): 0.2452 % / 3.1485 %
||T1||/||T2|| : 5.3354
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 | | 0.960776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.099996 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.106258 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.042692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036844
*******************************************************************************
--------------------------
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 0.1504900924 4.0950437249
2 0.5847014089 15.9105346866
3 0.6777008267 18.4411775760
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.051441952555820
@@ 3 2 -459.617230636051261
@@ 3 3 -459.524231218239493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9612 %
Double Excitation Contribution : 11.0388 %
||T1||/||T2|| : 2.8388
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 | | 0.936597 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.278405 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.069126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188638
Printed all double excitations greater than 0.066449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0980 %
Double Excitation Contribution : 87.9020 %
||T1||/||T2|| : 0.3710
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 | | 0.279443 |
| 1 3 | 2 2 | 27 | | -0.162313 |
| 1 3 | 6 2 | 31 | | -0.119287 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.892052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.069564
Printed all double excitations greater than 0.187512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1182 %
Double Excitation Contribution : 15.8818 %
||T1||/||T2|| : 2.3014
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 | | 0.910102 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.271802 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.100671 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.183038 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183432
Printed all double excitations greater than 0.079704
*******************************************************************************
--------------------------
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 0.1353505693 3.6830763437
2 0.5338890939 14.5278612606
3 0.6698488189 18.2275135744
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.066581475707437
@@ 3 2 -459.668042951050325
@@ 3 3 -459.532083226059285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6385 %
Double Excitation Contribution (+/-): 0.1091 % / 2.2523 %
||T1||/||T2|| : 6.4301
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 | | 0.979289 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.123053 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3510 %
Double Excitation Contribution (+/-): 1.5498 % / 73.0992 %
||T1||/||T2|| : 0.5828
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 | | 0.401310 |
| 1 3 | 2 2 | 27 | | -0.177640 |
| 1 3 | 6 2 | 31 | | -0.228481 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.100700
Printed all double excitations greater than 0.172799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6063 %
Double Excitation Contribution (+/-): 0.2452 % / 3.1485 %
||T1||/||T2|| : 5.3354
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 | | 0.960776 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.099996 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.106258 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.042692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036844
*******************************************************************************
--------------------------
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 0.6176812564 16.8079619859
2 0.8408155231 22.8797542487
3 0.8439991294 22.9663845825
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.584250788635927
@@ 4 2 -459.361116521888448
@@ 4 3 -459.357932915605829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3155 %
Double Excitation Contribution : 99.6845 %
||T1||/||T2|| : 0.0563
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 | | 0.031282 |
| 2 3 | 2 2 | 16 | | 0.024415 |
| 3 2 | 1 2 | 9 | | 0.031282 |
| 3 2 | 2 2 | 10 | | 0.024415 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.957381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.011235
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6567 %
Double Excitation Contribution : 3.3433 %
||T1||/||T2|| : 5.3768
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 | | -0.695181 |
| 3 2 | 1 2 | 9 | | 0.695181 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039716 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039716 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039716 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.036570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6929 %
Double Excitation Contribution : 3.3071 %
||T1||/||T2|| : 5.4072
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 | | 0.695215 |
| 3 2 | 1 2 | 9 | | 0.695215 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038022 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038022 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.037234 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.036389 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.036389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036371
*******************************************************************************
--------------------------
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 0.5620284655 15.2935725118
2 0.8056075127 21.9216955493
3 0.8435038837 22.9529082621
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.639903579482052
@@ 4 2 -459.396324532332358
@@ 4 3 -459.358428161281950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9214 %
Double Excitation Contribution (+/-): 0.2355 % / 98.8431 %
||T1||/||T2|| : 0.0964
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 | | -0.053574 |
| 2 3 | 2 2 | 16 | | -0.041676 |
| 3 2 | 1 2 | 9 | | 0.053574 |
| 3 2 | 2 2 | 10 | | 0.041676 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.952948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.019198
Printed all double excitations greater than 0.199076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2355 %
Double Excitation Contribution (+/-): 0.0997 % / 0.6648 %
||T1||/||T2|| : 11.3931
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 | | 0.703217 |
| 3 2 | 1 2 | 9 | | 0.703217 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019089 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.017499 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019089 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017499 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017581 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9940 %
Double Excitation Contribution (+/-): 0.1226 % / 0.8833 %
||T1||/||T2|| : 9.9200
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 | | 0.703474 |
| 3 2 | 1 2 | 9 | | -0.703474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014137 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005029 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013008 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007336 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005029 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006136 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007336 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006136 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013008 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.008925 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006016 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005504 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.004261 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.011852 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.009302 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006088 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011852 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | -0.004767 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.017237 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004685 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004824 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006537 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.009855 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005755 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006088 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011852 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.008925 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.004767 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017237 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006537 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006016 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004685 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005504 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.004824 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.009855 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.004261 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005755 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.011852 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.009302 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004691 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009686 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006082 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006438 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016866 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017076 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.004365 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.010175 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006502 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004691 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.006269 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004691 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.007242 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.004365 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004172 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007649 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004075 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.010175 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004172 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010797 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009686 |
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004499 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009686 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.016120 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006502 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007649 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006423 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010797 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008099 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006082 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006082 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004691 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009686 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006082 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016866 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006438 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.006269 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004492 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004075 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006388 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004499 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006950 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006813 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.015485 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004114 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (-) 1532 | 0.004208 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005751 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006088 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.015485 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016467 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.017895 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004057 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004497 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004037 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004114 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.006176 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.008026 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.007538 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.015485 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004114 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.007143 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.005477 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004720 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.007143 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (-) 1844 | -0.004208 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005751 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006088 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.015485 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017895 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004057 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004497 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004037 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004114 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016467 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004720 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.005477 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.008026 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.006176 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.007538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.004012
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 : -460.2019320449866768
Iter. 1: Coupled cluster CC3 energy : -460.2051649417746262
Iter. 2: Coupled cluster CC3 energy : -460.2055185762050087
Iter. 3: Coupled cluster CC3 energy : -460.2057503945492840
Iter. 4: Coupled cluster CC3 energy : -460.2057697801557765
Iter. 5: Coupled cluster CC3 energy : -460.2057676965638393
Iter. 6: Coupled cluster CC3 energy : -460.2057665719866009
Iter. 7: Coupled cluster CC3 energy : -460.2057663098365197
Iter. 8: Coupled cluster CC3 energy : -460.2057662798337105
Iter. 9: Coupled cluster CC3 energy : -460.2057662885313789
CC3 energy converged to within 0.10D-07 is -460.205766288531
Final 2-norm of the CC vector function: 3.48820987D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.2019320450
Total CC3 energy: -460.2057662885
+--------------------------------------------+
! 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= 0.656336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495046844 9.5105062494
2 0.5230091592 14.2318031759
3 0.6078103182 16.5393600953
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.856261604168310
@@ 1 2 -459.682757129347692
@@ 1 3 -459.597955970332578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3187 %
Double Excitation Contribution : 6.6813 %
||T1||/||T2|| : 3.7373
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 | | 0.953573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058560 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.188292 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193203
Printed all double excitations greater than 0.051696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9201 %
Double Excitation Contribution : 70.0799 %
||T1||/||T2|| : 0.6534
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 | | 0.489382 |
| 1 1 | 1 5 | 33 | | 0.176138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.461583 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423255 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.109399
Printed all double excitations greater than 0.167427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6735 %
Double Excitation Contribution : 84.3265 %
||T1||/||T2|| : 0.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.220730 |
| 1 1 | 1 5 | 33 | | 0.252132 |
| 1 1 | 2 5 | 34 | | -0.132904 |
| 1 1 | 6 5 | 38 | | -0.147291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.598604 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.425450 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.425450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.079180
Printed all double excitations greater than 0.183659
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= 0.607810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349675 9.515146
2 0.524318 14.267412
3 0.608886 16.568631
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= 0.608886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349672 9.515052
2 0.524295 14.266805
3 0.608865 16.568063
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.596901164212454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3392 %
Double Excitation Contribution : 6.6608 %
||T1||/||T2|| : 3.7434
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 | | 0.953671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058383 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187851 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193224
Printed all double excitations greater than 0.051617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3857 %
Double Excitation Contribution : 69.6143 %
||T1||/||T2|| : 0.6607
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 | | 0.493577 |
| 1 1 | 1 5 | 33 | | 0.176612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.463009 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.419338 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.419338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.110246
Printed all double excitations greater than 0.166870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3481 %
Double Excitation Contribution : 84.6519 %
||T1||/||T2|| : 0.4258
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 | | 0.215119 |
| 1 1 | 1 5 | 33 | | 0.250375 |
| 1 1 | 2 5 | 34 | | -0.133635 |
| 1 1 | 6 5 | 38 | | -0.147067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.597051 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.428113 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.428113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.078353
Printed all double excitations greater than 0.184013
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= 0.524295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349948 9.522560
2 0.526405 14.324207
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= 0.526405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349941 9.522392
2 0.526360 14.322998
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.679405796004403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3703 %
Double Excitation Contribution : 6.6297 %
||T1||/||T2|| : 3.7528
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 | | 0.953816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058038 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187228 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1429 %
Double Excitation Contribution : 68.8571 %
||T1||/||T2|| : 0.6725
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 | | 0.500333 |
| 1 1 | 1 5 | 33 | | 0.177342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.465322 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.412918 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.412918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.111612
Printed all double excitations greater than 0.165960
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350472 9.536822
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350470 9.536787
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 -459.855295816802766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4371 %
Double Excitation Contribution : 6.5629 %
||T1||/||T2|| : 3.7732
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 | | 0.954126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057553 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.185746 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.055115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051236
--------------------------
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= 0.712668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1677663788 4.5651553916
2 0.5866707081 15.9641220424
3 0.7113959352 19.3580681185
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.037999909711914
@@ 1 2 -459.619095580447151
@@ 1 3 -459.494370353316128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5001 %
Double Excitation Contribution (+/-): 0.0914 % / 0.4085 %
||T1||/||T2|| : 14.1083
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 | | 0.980438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7015 %
Double Excitation Contribution (+/-): 0.1224 % / 5.1761 %
||T1||/||T2|| : 4.2277
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 | | 0.931283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.1345 % / 1.1952 %
||T1||/||T2|| : 8.6144
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 | | 0.973971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
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= 0.711396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167767 4.565163
2 0.586671 15.964120
3 0.711397 19.358090
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.494369543149617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5001 %
Double Excitation Contribution (+/-): 0.0914 % / 0.4085 %
||T1||/||T2|| : 14.1083
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 | | 0.980437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7015 %
Double Excitation Contribution (+/-): 0.1224 % / 5.1761 %
||T1||/||T2|| : 4.2277
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 | | 0.931283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.1345 % / 1.1952 %
||T1||/||T2|| : 8.6144
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 | | 0.973971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
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= 0.586671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167826 4.566790
2 0.587128 15.976561
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= 0.587128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167826 4.566787
2 0.587128 15.976562
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 -459.618638425729159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5017 %
Double Excitation Contribution (+/-): 0.0913 % / 0.4071 %
||T1||/||T2|| : 14.1305
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 | | 0.980434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020030 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017454 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015252 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016225 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018857 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7615 %
Double Excitation Contribution (+/-): 0.1212 % / 5.1173 %
||T1||/||T2|| : 4.2532
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 | | 0.931518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.125504 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052702 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056853 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056853 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052702 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056853 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045776
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168006 4.571687
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168006 4.571686
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.037759908011878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5062 %
Double Excitation Contribution (+/-): 0.0908 % / 0.4031 %
||T1||/||T2|| : 14.1951
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 | | 0.980419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019718 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017325 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015171 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016168 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018795 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014055
*******************************************************************************
--------------------------
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= 0.677701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1431515190 3.8953509849
2 0.5318992924 14.4737160073
3 0.6686575260 18.1950968436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.062614769488505
@@ 2 2 -459.673866996102561
@@ 2 3 -459.537108762577532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0303 %
Double Excitation Contribution : 13.9697 %
||T1||/||T2|| : 2.4816
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 | | 0.920556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185505
Printed all double excitations greater than 0.074752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7979 %
Double Excitation Contribution : 88.2021 %
||T1||/||T2|| : 0.3657
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 | | 0.309921 |
| 1 2 | 2 2 | 25 | | -0.092858 |
| 1 2 | 6 2 | 29 | | -0.107058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.068696
Printed all double excitations greater than 0.187832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3114 %
Double Excitation Contribution : 14.6886 %
||T1||/||T2|| : 2.4100
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 | | 0.917286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170316 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109749 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.252108 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184728
Printed all double excitations greater than 0.076652
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= 0.668658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143186 3.896277
2 0.532110 14.479438
3 0.668689 18.195964
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.537076911301199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0438 %
Double Excitation Contribution : 13.9562 %
||T1||/||T2|| : 2.4830
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 | | 0.920630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185520
Printed all double excitations greater than 0.074716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7960 %
Double Excitation Contribution : 88.2040 %
||T1||/||T2|| : 0.3657
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 | | 0.309811 |
| 1 2 | 2 2 | 25 | | -0.093066 |
| 1 2 | 6 2 | 29 | | -0.107102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.068690
Printed all double excitations greater than 0.187834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3171 %
Double Excitation Contribution : 14.6829 %
||T1||/||T2|| : 2.4105
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 | | 0.917324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170641 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109771 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.251779 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184734
Printed all double excitations greater than 0.076637
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= 0.532110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143678 3.909664
2 0.535087 14.560455
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= 0.535087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143668 3.909397
2 0.535025 14.558776
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.670741112523785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2287 %
Double Excitation Contribution : 13.7713 %
||T1||/||T2|| : 2.5023
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 | | 0.921655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.320044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185719
Printed all double excitations greater than 0.074219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7714 %
Double Excitation Contribution : 88.2286 %
||T1||/||T2|| : 0.3653
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 | | 0.308283 |
| 1 2 | 2 2 | 25 | | -0.095946 |
| 1 2 | 6 2 | 29 | | -0.107794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.068619
Printed all double excitations greater than 0.187860
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144864 3.941942
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144860 3.941855
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.060905789226013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6509 %
Double Excitation Contribution : 13.3491 %
||T1||/||T2|| : 2.5478
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 | | 0.923986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.313830 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.186173
Printed all double excitations greater than 0.073073
*******************************************************************************
--------------------------
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= 0.669849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301794313 3.5423625214
2 0.4791895425 13.0394107494
3 0.6626576607 18.0318322052
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.075586857227393
@@ 2 2 -459.726576746065632
@@ 2 3 -459.543108627821880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9693 %
Double Excitation Contribution (+/-): 0.1160 % / 2.9147 %
||T1||/||T2|| : 5.6564
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 | | 0.975466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145340 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7343 %
Double Excitation Contribution (+/-): 1.3879 % / 71.8778 %
||T1||/||T2|| : 0.6041
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 | | 0.452735 |
| 1 2 | 2 2 | 25 | | -0.114378 |
| 1 2 | 6 2 | 29 | | -0.204695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.103410
Printed all double excitations greater than 0.171191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8970 %
Double Excitation Contribution (+/-): 0.5577 % / 3.5453 %
||T1||/||T2|| : 4.8345
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 | | 0.959763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072280 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064121 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138958 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040512
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= 0.662658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130195 3.542797
2 0.479364 13.044163
3 0.662677 18.032365
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.543089064424578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9717 %
Double Excitation Contribution (+/-): 0.1160 % / 2.9123 %
||T1||/||T2|| : 5.6588
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 | | 0.975480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145256 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7277 %
Double Excitation Contribution (+/-): 1.3886 % / 71.8836 %
||T1||/||T2|| : 0.6040
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 | | 0.452589 |
| 1 2 | 2 2 | 25 | | -0.114533 |
| 1 2 | 6 2 | 29 | | -0.204762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.103398
Printed all double excitations greater than 0.171198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9010 %
Double Excitation Contribution (+/-): 0.5561 % / 3.5428 %
||T1||/||T2|| : 4.8370
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 | | 0.959794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072357 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064012 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138847 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040492
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= 0.479364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130685 3.556116
2 0.483441 13.155090
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= 0.483441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130678 3.555929
2 0.483362 13.152945
Converged root to diff. 0.000079 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.722404444378071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0311 %
Double Excitation Contribution (+/-): 0.1152 % / 2.8537 %
||T1||/||T2|| : 5.7168
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 | | 0.975824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.143377 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5983 %
Double Excitation Contribution (+/-): 1.4040 % / 71.9976 %
||T1||/||T2|| : 0.6020
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 | | 0.449396 |
| 1 2 | 2 2 | 25 | | -0.118300 |
| 1 2 | 6 2 | 29 | | -0.206505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.103147
Printed all double excitations greater than 0.171350
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131477 3.577673
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131477 3.577660
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 -460.074289694870401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1199 %
Double Excitation Contribution (+/-): 0.1142 % / 2.7659 %
||T1||/||T2|| : 5.8069
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 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.140524 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033942
*******************************************************************************
--------------------------
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= 0.677701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1431515190 3.8953509849
2 0.5318992924 14.4737160073
3 0.6686575260 18.1950968436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.062614769488505
@@ 3 2 -459.673866996102561
@@ 3 3 -459.537108762577532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0303 %
Double Excitation Contribution : 13.9697 %
||T1||/||T2|| : 2.4816
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 | | 0.920556 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185505
Printed all double excitations greater than 0.074752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7979 %
Double Excitation Contribution : 88.2021 %
||T1||/||T2|| : 0.3657
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 | | 0.309921 |
| 1 3 | 2 2 | 27 | | -0.092858 |
| 1 3 | 6 2 | 31 | | -0.107058 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.068696
Printed all double excitations greater than 0.187832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3114 %
Double Excitation Contribution : 14.6886 %
||T1||/||T2|| : 2.4100
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 | | 0.917286 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170316 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109749 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.252108 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184728
Printed all double excitations greater than 0.076652
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= 0.668658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143186 3.896277
2 0.532110 14.479438
3 0.668689 18.195964
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.537076911301199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0438 %
Double Excitation Contribution : 13.9562 %
||T1||/||T2|| : 2.4830
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 | | 0.920630 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185520
Printed all double excitations greater than 0.074716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7960 %
Double Excitation Contribution : 88.2040 %
||T1||/||T2|| : 0.3657
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 | | 0.309811 |
| 1 3 | 2 2 | 27 | | -0.093066 |
| 1 3 | 6 2 | 31 | | -0.107102 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.068690
Printed all double excitations greater than 0.187834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3171 %
Double Excitation Contribution : 14.6829 %
||T1||/||T2|| : 2.4105
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 | | 0.917324 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170641 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109771 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.251779 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184734
Printed all double excitations greater than 0.076637
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= 0.532110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143678 3.909664
2 0.535087 14.560455
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= 0.535087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143668 3.909397
2 0.535025 14.558776
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.670741112523785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2287 %
Double Excitation Contribution : 13.7713 %
||T1||/||T2|| : 2.5023
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 | | 0.921655 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.320044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185719
Printed all double excitations greater than 0.074219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7714 %
Double Excitation Contribution : 88.2286 %
||T1||/||T2|| : 0.3653
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 | | 0.308283 |
| 1 3 | 2 2 | 27 | | -0.095946 |
| 1 3 | 6 2 | 31 | | -0.107794 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.068619
Printed all double excitations greater than 0.187860
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144864 3.941942
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144860 3.941855
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.060905789226013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6509 %
Double Excitation Contribution : 13.3491 %
||T1||/||T2|| : 2.5478
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 | | 0.923986 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.313830 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.186173
Printed all double excitations greater than 0.073073
*******************************************************************************
--------------------------
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= 0.669849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301794313 3.5423625214
2 0.4791895425 13.0394107494
3 0.6626576607 18.0318322052
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.075586857227393
@@ 3 2 -459.726576746065632
@@ 3 3 -459.543108627821880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9693 %
Double Excitation Contribution (+/-): 0.1160 % / 2.9147 %
||T1||/||T2|| : 5.6564
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 | | 0.975466 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145340 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7343 %
Double Excitation Contribution (+/-): 1.3879 % / 71.8778 %
||T1||/||T2|| : 0.6041
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 | | 0.452735 |
| 1 3 | 2 2 | 27 | | -0.114378 |
| 1 3 | 6 2 | 31 | | -0.204695 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.103410
Printed all double excitations greater than 0.171191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8970 %
Double Excitation Contribution (+/-): 0.5577 % / 3.5453 %
||T1||/||T2|| : 4.8345
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 | | 0.959763 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072280 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064121 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138958 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040512
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= 0.662658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130195 3.542797
2 0.479364 13.044163
3 0.662677 18.032365
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.543089064424578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9717 %
Double Excitation Contribution (+/-): 0.1160 % / 2.9123 %
||T1||/||T2|| : 5.6588
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 | | 0.975480 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145256 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7277 %
Double Excitation Contribution (+/-): 1.3886 % / 71.8836 %
||T1||/||T2|| : 0.6040
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 | | 0.452589 |
| 1 3 | 2 2 | 27 | | -0.114533 |
| 1 3 | 6 2 | 31 | | -0.204762 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.103398
Printed all double excitations greater than 0.171198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9010 %
Double Excitation Contribution (+/-): 0.5561 % / 3.5428 %
||T1||/||T2|| : 4.8370
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 | | 0.959794 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072357 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064012 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138847 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040492
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= 0.479364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130685 3.556116
2 0.483441 13.155090
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= 0.483441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130678 3.555929
2 0.483362 13.152945
Converged root to diff. 0.000079 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.722404444378071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0311 %
Double Excitation Contribution (+/-): 0.1152 % / 2.8537 %
||T1||/||T2|| : 5.7168
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 | | 0.975824 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.143377 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5983 %
Double Excitation Contribution (+/-): 1.4040 % / 71.9976 %
||T1||/||T2|| : 0.6020
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 | | 0.449396 |
| 1 3 | 2 2 | 27 | | -0.118300 |
| 1 3 | 6 2 | 31 | | -0.206505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.103147
Printed all double excitations greater than 0.171350
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131477 3.577673
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131477 3.577660
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 -460.074289694870401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1199 %
Double Excitation Contribution (+/-): 0.1142 % / 2.7659 %
||T1||/||T2|| : 5.8069
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 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.140524 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033942
*******************************************************************************
--------------------------
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= 0.843999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5115170327 13.9190865070
2 0.8382605109 22.8102288297
3 0.8412079999 22.8904340868
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.694249255821376
@@ 4 2 -459.367505777648944
@@ 4 3 -459.364558288593400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1214 %
Double Excitation Contribution : 99.8786 %
||T1||/||T2|| : 0.0349
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 | | 0.016045 |
| 2 3 | 2 2 | 16 | | 0.018667 |
| 3 2 | 1 2 | 9 | | 0.016045 |
| 3 2 | 2 2 | 10 | | 0.018667 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.006970
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3133 %
Double Excitation Contribution : 3.6867 %
||T1||/||T2|| : 5.1112
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 | | -0.693943 |
| 3 2 | 1 2 | 9 | | 0.693943 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2934 %
Double Excitation Contribution : 3.7066 %
||T1||/||T2|| : 5.0969
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 | | 0.693814 |
| 3 2 | 1 2 | 9 | | 0.693814 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
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= 0.841208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511685 13.923670
2 0.838263 22.810294
3 0.841211 22.890519
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 -459.364555160691282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1216 %
Double Excitation Contribution : 99.8784 %
||T1||/||T2|| : 0.0349
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 | | 0.016065 |
| 2 3 | 2 2 | 16 | | 0.018666 |
| 3 2 | 1 2 | 9 | | 0.016065 |
| 3 2 | 2 2 | 10 | | 0.018666 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.006973
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3133 %
Double Excitation Contribution : 3.6867 %
||T1||/||T2|| : 5.1112
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 | | -0.693943 |
| 3 2 | 1 2 | 9 | | 0.693943 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2933 %
Double Excitation Contribution : 3.7067 %
||T1||/||T2|| : 5.0969
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 | | 0.693814 |
| 3 2 | 1 2 | 9 | | 0.693814 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
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= 0.838263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511863 13.928489
2 0.838265 22.810362
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 -459.367500870260301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1217 %
Double Excitation Contribution : 99.8783 %
||T1||/||T2|| : 0.0349
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 | | 0.016075 |
| 2 3 | 2 2 | 16 | | 0.018671 |
| 3 2 | 1 2 | 9 | | 0.016075 |
| 3 2 | 2 2 | 10 | | 0.018671 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.006976
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3133 %
Double Excitation Contribution : 3.6867 %
||T1||/||T2|| : 5.1112
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 | | -0.693943 |
| 3 2 | 1 2 | 9 | | 0.693943 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038402
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528154 14.371791
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527470 14.353176
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527499 14.353967
Converged root to diff. -0.000029 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.678267697659862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1394 %
Double Excitation Contribution : 99.8606 %
||T1||/||T2|| : 0.0374
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 | | 0.017962 |
| 2 3 | 2 2 | 16 | | 0.019308 |
| 3 2 | 1 2 | 9 | | 0.017962 |
| 3 2 | 2 2 | 10 | | 0.019308 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.968574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.007467
Printed all double excitations greater than 0.199861
*******************************************************************************
--------------------------
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= 0.843504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548346207 12.3766796165
2 0.8028706161 21.8472208055
3 0.8406675738 22.8757283448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.750931667808914
@@ 4 2 -459.402895672435079
@@ 4 3 -459.365098714685018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3397 %
Double Excitation Contribution (+/-): 0.1748 % / 99.4855 %
||T1||/||T2|| : 0.0584
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 | | -0.027129 |
| 2 3 | 2 2 | 16 | | -0.031024 |
| 3 2 | 1 2 | 9 | | 0.027129 |
| 3 2 | 2 2 | 10 | | 0.031024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.011657
Printed all double excitations greater than 0.199660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1220 %
Double Excitation Contribution (+/-): 0.1047 % / 0.7733 %
||T1||/||T2|| : 10.6254
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 | | 0.702813 |
| 3 2 | 1 2 | 9 | | 0.702813 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8008 %
Double Excitation Contribution (+/-): 0.1656 % / 1.0335 %
||T1||/||T2|| : 9.0769
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 | | 0.702824 |
| 3 2 | 1 2 | 9 | | -0.702824 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021901
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= 0.840668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455012 12.381509
2 0.802872 21.847270
3 0.840670 22.875786
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 -459.365096602091569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3403 %
Double Excitation Contribution (+/-): 0.1749 % / 99.4848 %
||T1||/||T2|| : 0.0584
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 | | -0.027163 |
| 2 3 | 2 2 | 16 | | -0.031040 |
| 3 2 | 1 2 | 9 | | 0.027163 |
| 3 2 | 2 2 | 10 | | 0.031040 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.011667
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1220 %
Double Excitation Contribution (+/-): 0.1047 % / 0.7733 %
||T1||/||T2|| : 10.6254
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 | | 0.702813 |
| 3 2 | 1 2 | 9 | | 0.702813 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8008 %
Double Excitation Contribution (+/-): 0.1656 % / 1.0336 %
||T1||/||T2|| : 9.0769
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 | | 0.702823 |
| 3 2 | 1 2 | 9 | | -0.702823 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021902
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= 0.802872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457315 12.444167
2 0.802910 21.848297
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.402856105672868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3471 %
Double Excitation Contribution (+/-): 0.1761 % / 99.4768 %
||T1||/||T2|| : 0.0590
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 | | -0.027591 |
| 2 3 | 2 2 | 16 | | -0.031209 |
| 3 2 | 1 2 | 9 | | 0.027591 |
| 3 2 | 2 2 | 10 | | 0.031209 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.968949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.011783
Printed all double excitations greater than 0.199653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.1045 % / 0.7725 %
||T1||/||T2|| : 10.6310
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 | | 0.702816 |
| 3 2 | 1 2 | 9 | | 0.702816 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019399 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022356 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019399 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022356 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020305 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474262 12.905334
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473570 12.886482
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473598 12.887257
Converged root to diff. -0.000028 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.732168295856184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4024 %
Double Excitation Contribution (+/-): 0.1847 % / 99.4130 %
||T1||/||T2|| : 0.0636
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 | | -0.031061 |
| 2 3 | 2 2 | 16 | | -0.032355 |
| 3 2 | 1 2 | 9 | | 0.031061 |
| 3 2 | 2 2 | 10 | | 0.032355 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.966477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.012687
Printed all double excitations greater than 0.199597
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0202957847
Total MP2 energy: -460.1825944939
Total CC2 energy: -460.1836956586
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3562050 | 9.69283 | 78177.954 | 97.62 |
| ^1A1 | 2 | 0.6799307 | 18.50185 | 149227.532 | 88.94 |
| ^1A1 | 3 | 0.7967529 | 21.68075 | 174867.055 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1632255 | 4.44159 | 35823.851 | 99.66 |
| ^3A1 | 2 | 0.6277764 | 17.08266 | 137780.984 | 98.60 |
| ^3A1 | 3 | 0.7129369 | 19.40000 | 156471.566 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 |
| ^1B1 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 |
| ^1B1 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 |
| ^3B1 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 |
| ^3B1 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 |
| ^1B2 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 |
| ^1B2 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 |
| ^3B2 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 |
| ^3B2 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8491667 | 23.10700 | 186370.549 | 98.44 |
| ^1A2 | 2 | 0.8499816 | 23.12918 | 186549.395 | 98.14 |
| ^1A2 | 3 | 0.9632648 | 26.21177 | 211412.185 | 28.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8111818 | 22.07338 | 178033.816 | 99.60 |
| ^3A2 | 2 | 0.8521007 | 23.18684 | 187014.492 | 99.46 |
| ^3A2 | 3 | 0.9306641 | 25.32466 | 204257.154 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8274906877
2 ^1A1 -459.5037649885
3 ^1A1 -459.3869427221
1 ^3A1 -460.0204701839
2 ^3A1 -459.5559193004
3 ^3A1 -459.4707587377
1 ^1B1 -460.0225877181
2 ^1B1 -459.5080866633
3 ^1B1 -459.3612756509
1 ^3B1 -460.0430210768
2 ^3B1 -459.5154824699
3 ^3B1 -459.3995739748
1 ^1B2 -460.0225877181
2 ^1B2 -459.5080866633
3 ^1B2 -459.3612756509
1 ^3B2 -460.0430210768
2 ^3B2 -459.5154824699
3 ^3B2 -459.3995739748
1 ^1A2 -459.3345289468
2 ^1A2 -459.3337140675
3 ^1A2 -459.2204308599
1 ^3A2 -459.3725138969
2 ^3A2 -459.3315949289
3 ^3A2 -459.2530315774
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1836956586
Total CCSD energy: -460.2019320450
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3547778 | 9.65400 | 77864.731 | 94.37 |
| ^1A1 | 2 | 0.5699543 | 15.50925 | 125090.508 | 51.38 |
| ^1A1 | 3 | 0.6563362 | 17.85982 | 144049.147 | 15.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1668152 | 4.53927 | 36611.698 | 99.53 |
| ^3A1 | 2 | 0.5926759 | 16.12753 | 130077.320 | 95.69 |
| ^3A1 | 3 | 0.7126677 | 19.39267 | 156412.480 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 |
| ^1B1 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 |
| ^1B1 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 |
| ^3B1 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 |
| ^3B1 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 |
| ^1B2 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 |
| ^1B2 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 |
| ^3B2 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 |
| ^3B2 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6176813 | 16.80796 | 135565.365 | 0.32 |
| ^1A2 | 2 | 0.8408155 | 22.87975 | 184537.675 | 96.66 |
| ^1A2 | 3 | 0.8439991 | 22.96638 | 185236.396 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5620285 | 15.29357 | 123350.989 | 0.92 |
| ^3A2 | 2 | 0.8056075 | 21.92170 | 176810.410 | 99.24 |
| ^3A2 | 3 | 0.8435039 | 22.95291 | 185127.702 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8471542235
2 ^1A1 -459.6319777499
3 ^1A1 -459.5455958308
1 ^3A1 -460.0351168749
2 ^3A1 -459.6092561613
3 ^3A1 -459.4892643401
1 ^1B1 -460.0514419526
2 ^1B1 -459.6172306361
3 ^1B1 -459.5242312182
1 ^3B1 -460.0665814757
2 ^3B1 -459.6680429511
3 ^3B1 -459.5320832261
1 ^1B2 -460.0514419526
2 ^1B2 -459.6172306361
3 ^1B2 -459.5242312182
1 ^3B2 -460.0665814757
2 ^3B2 -459.6680429511
3 ^3B2 -459.5320832261
1 ^1A2 -459.5842507886
2 ^1A2 -459.3611165219
3 ^1A2 -459.3579329156
1 ^3A2 -459.6399035795
2 ^3A2 -459.3963245323
3 ^3A2 -459.3584281613
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.2019320450
Total CC3 energy: -460.2057662885
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3504705 | 9.53679 | 76919.377 | 93.44 |
| ^1A1 | 2 | 0.5263605 | 14.32300 | 115522.774 | 31.14 |
| ^1A1 | 3 | 0.6088651 | 16.56806 | 133630.447 | 15.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1680064 | 4.57169 | 36873.138 | 99.51 |
| ^3A1 | 2 | 0.5871279 | 15.97656 | 128859.670 | 94.76 |
| ^3A1 | 3 | 0.7113967 | 19.35809 | 156133.537 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 |
| ^1B1 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 |
| ^1B1 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 |
| ^3B1 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 |
| ^3B1 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 |
| ^1B2 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 |
| ^1B2 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 |
| ^3B2 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 |
| ^3B2 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5274986 | 14.35397 | 115772.558 | 0.14 |
| ^1A2 | 2 | 0.8382654 | 22.81036 | 183977.992 | 96.31 |
| ^1A2 | 3 | 0.8412111 | 22.89052 | 184624.500 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4735980 | 12.88726 | 103942.744 | 0.40 |
| ^3A2 | 2 | 0.8029102 | 21.84830 | 176218.415 | 99.12 |
| ^3A2 | 3 | 0.8406697 | 22.87579 | 184505.668 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8552958168
2 ^1A1 -459.6794057960
3 ^1A1 -459.5969011642
1 ^3A1 -460.0377599080
2 ^3A1 -459.6186384257
3 ^3A1 -459.4943695431
1 ^1B1 -460.0609057892
2 ^1B1 -459.6707411125
3 ^1B1 -459.5370769113
1 ^3B1 -460.0742896949
2 ^3B1 -459.7224044444
3 ^3B1 -459.5430890644
1 ^1B2 -460.0609057892
2 ^1B2 -459.6707411125
3 ^1B2 -459.5370769113
1 ^3B2 -460.0742896949
2 ^3B2 -459.7224044444
3 ^3B2 -459.5430890644
1 ^1A2 -459.6782676977
2 ^1A2 -459.3675008703
3 ^1A2 -459.3645551607
1 ^3A2 -459.7321682959
2 ^3A2 -459.4028561057
3 ^3A2 -459.3650966021
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 408.543 123.724
Date and time (Linux) : Thu Jan 16 08:24:01 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 49 seconds
Total wall time used in DALTON: 2 minutes 4 seconds
Date and time (Linux) : Thu Jan 16 08:24:01 2020
Host name : nazare094.cluster
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